WorldWideScience

Sample records for atoms properties exact

  1. 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

  2. Atomic transport properties

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    As presented in the first chapter of this book, atomic transport properties govern a large panel of nuclear fuel properties, from its microstructure after fabrication to its behaviour under irradiation: grain growth, oxidation, fission product release, gas bubble nucleation. The modelling of the atomic transport properties is therefore the key to understanding and predicting the material behaviour under irradiation or in storage conditions. In particular, it is noteworthy that many modelling techniques within the so-called multi-scale modelling scheme of materials make use of atomic transport data as input parameters: activation energies of diffusion, diffusion coefficients, diffusion mechanisms, all of which are then required to be known accurately. Modelling approaches that are readily used or which could be used to determine atomic transport properties of nuclear materials are reviewed here. They comprise, on the one hand, static atomistic calculations, in which the migration mechanism is fixed and the corresponding migration energy barrier is calculated, and, on the other hand, molecular dynamics calculations and kinetic Monte-Carlo simulations, for which the time evolution of the system is explicitly calculated. (author)

  3. A new exact path integral treatment of the hydrogen atom

    International Nuclear Information System (INIS)

    Pak, N.K.; Sokmen, I.

    1983-08-01

    Using a recently developed general new-time transformation method, free of operator ordering ambiguities by construction we reconsider the hydrogen atom problem. We solve the problem direcly without any dimension raising trick. (author)

  4. Exact solution for the reflection and diffraction of atomic de Broglie waves by a travelling evanescent laser wave

    International Nuclear Information System (INIS)

    Witte, N.S.

    1997-01-01

    The exact solution to the problem of reflection and diffraction of atomic de Broglie waves by a travelling evanescent wave is found starting with a bare-state formulation. The solution for the wavefunctions, the tunnelling losses and the non-adiabatic losses are given exactly in terms of hyper-Bessel functions, and are valid for all detuning and Rabi frequencies, thus generalizing previous approximate methods. Furthermore we give the limiting cases of all amplitudes in the uniform semiclassical limit, which is valid in all regions including near the classical turning points, and in the large and weak coupling cases. Exact results for the zero detuning case are obtained in terms of Bessel functions. We find our uniform semiclassical limit to be closer to the exact result over the full range of parameter values than the previously reported calculations. The current knowledge of hyper-Bessel function properties is reviewed in order to apply this to the physical problems imposed

  5. Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

    Science.gov (United States)

    Links, Jon; Shen, Yibing

    2018-05-01

    We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

  6. Quantum theory of atom-surface scattering: exact solutions and evaluation of approximations

    International Nuclear Information System (INIS)

    Chiroli, C.; Levi, A.C.

    1976-01-01

    In a recent article a hard corrugated surface was proposed as a simple model for atom-surface scattering. The problem was not solved exactly, however, but several alternative approximations were considered. Since these three similar, but inequivalent, approximations were proposed, the problem arose to evaluate these approximations in order to choose between them. In the present letter some exact calculations are presented which make this choice rationally possible. (Auth.)

  7. Exact results for emission from one and two atoms in an ideal cavity at multiphoton resonance

    International Nuclear Information System (INIS)

    Fam Le Kien; Shumovskij, A.S.; Tran Quang.

    1987-01-01

    The emission from the system of one or two two-level atoms in an ideal cavity with one mode at mutiphoton resonance is examined. Exact results for the two-time dipole correlation function and the time-dependent spectra of multiphoton-induced fluorescence are presented

  8. Absorption properties of identical atoms

    International Nuclear Information System (INIS)

    Sancho, Pedro

    2013-01-01

    Emission rates and other optical properties of multi-particle systems in collective and entangled states differ from those in product ones. We show the existence of similar effects in the absorption probabilities for (anti)symmetrized states of two identical atoms. The effects strongly depend on the overlapping between the atoms and differ for bosons and fermions. We propose a viable experimental verification of these ideas. -- Highlights: •The absorption rates of a pair of identical atoms in product and (anti)symmetrized states are different. •The modifications of the optical properties are essentially determined by the overlapping between the atoms. •The absorption properties differ, in some cases, for bosons and fermions

  9. Eigenstates and dynamics of Hooke's atom: Exact results and path integral simulations

    Science.gov (United States)

    Gholizadehkalkhoran, Hossein; Ruokosenmäki, Ilkka; Rantala, Tapio T.

    2018-05-01

    The system of two interacting electrons in one-dimensional harmonic potential or Hooke's atom is considered, again. On one hand, it appears as a model for quantum dots in a strong confinement regime, and on the other hand, it provides us with a hard test bench for new methods with the "space splitting" arising from the one-dimensional Coulomb potential. Here, we complete the numerous previous studies of the ground state of Hooke's atom by including the excited states and dynamics, not considered earlier. With the perturbation theory, we reach essentially exact eigenstate energies and wave functions for the strong confinement regime as novel results. We also consider external perturbation induced quantum dynamics in a simple separable case. Finally, we test our novel numerical approach based on real-time path integrals (RTPIs) in reproducing the above. The RTPI turns out to be a straightforward approach with exact account of electronic correlations for solving the eigenstates and dynamics without the conventional restrictions of electronic structure methods.

  10. Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

    Science.gov (United States)

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

    Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.

  11. Non-LTE radiative transfer with lambda-acceleration - Convergence properties using exact full and diagonal lambda-operators

    Science.gov (United States)

    Macfarlane, J. J.

    1992-01-01

    We investigate the convergence properties of Lambda-acceleration methods for non-LTE radiative transfer problems in planar and spherical geometry. Matrix elements of the 'exact' A-operator are used to accelerate convergence to a solution in which both the radiative transfer and atomic rate equations are simultaneously satisfied. Convergence properties of two-level and multilevel atomic systems are investigated for methods using: (1) the complete Lambda-operator, and (2) the diagonal of the Lambda-operator. We find that the convergence properties for the method utilizing the complete Lambda-operator are significantly better than those of the diagonal Lambda-operator method, often reducing the number of iterations needed for convergence by a factor of between two and seven. However, the overall computational time required for large scale calculations - that is, those with many atomic levels and spatial zones - is typically a factor of a few larger for the complete Lambda-operator method, suggesting that the approach should be best applied to problems in which convergence is especially difficult.

  12. Exact analysis of the spectral properties of the anisotropic two-bosons Rabi model

    OpenAIRE

    Cui, Shuai; Cao, Jun-Peng; Fan, Heng; Amico, Luigi

    2015-01-01

    We introduce the anisotropic two-photon Rabi model in which the rotating and counter rotating terms enters along with two different coupling constants. Eigenvalues and eigenvectors are studied with exact means. We employ a variation of the Braak method based on Bogolubov rotation of the underlying $su(1,1)$ Lie algebra. Accordingly, the spectrum is provided by the analytical properties of a suitable meromorphic function. Our formalism applies to the two-modes Rabi model as well, sharing the s...

  13. Benchmarking time-dependent renormalized natural orbital theory with exact solutions for a laser-driven model helium atom

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins

    2016-12-09

    -called renormalized natural orbitals (RNOs), TDRNOT is benchmarked with the help of a numerically exactly solvable model helium atom in laser fields. In the special case of time-dependent two-electron systems the two-particle density matrix in terms of ONs and NOs is known exactly. Hence, in this case TDRNOT is exact, apart from the unavoidable truncation of the number of RNOs per particle taken into account in the simulation. It is shown that, unlike TDDFT, TDRNOT is able to describe doubly-excited states, Fano profiles in electron and absorption spectra, auto-ionization, Rabi oscillations, high harmonic generation, non-sequential ionization, and single-photon double ionization in excellent agreement with the corresponding TDSE results.

  14. Benchmarking time-dependent renormalized natural orbital theory with exact solutions for a laser-driven model helium atom

    International Nuclear Information System (INIS)

    Brics, Martins

    2016-01-01

    -called renormalized natural orbitals (RNOs), TDRNOT is benchmarked with the help of a numerically exactly solvable model helium atom in laser fields. In the special case of time-dependent two-electron systems the two-particle density matrix in terms of ONs and NOs is known exactly. Hence, in this case TDRNOT is exact, apart from the unavoidable truncation of the number of RNOs per particle taken into account in the simulation. It is shown that, unlike TDDFT, TDRNOT is able to describe doubly-excited states, Fano profiles in electron and absorption spectra, auto-ionization, Rabi oscillations, high harmonic generation, non-sequential ionization, and single-photon double ionization in excellent agreement with the corresponding TDSE results.

  15. Exact analysis of the spectral properties of the anisotropic two-bosons Rabi model

    Science.gov (United States)

    Cui, Shuai; Cao, Jun-Peng; Fan, Heng; Amico, Luigi

    2017-05-01

    We introduce the anisotropic two-photon Rabi model in which the rotating and counter rotating terms enters the Hamiltonian with two different coupling constants. Eigenvalues and eigenvectors are studied with exact means. We employ a variation of the Braak method based on Bogolubov rotation of the underlying su(1, 1) Lie algebra. Accordingly, the spectrum is provided by the analytical properties of a suitable meromorphic function. Our formalism applies to the two-modes Rabi model as well, sharing the same algebraic structure of the two-photon model. Through the analysis of the spectrum, we discover that the model displays close analogies to many-body systems undergoing quantum phase transitions.

  16. Analytic approaches to atomic response properties

    International Nuclear Information System (INIS)

    Lamm, E.E.

    1980-01-01

    Many important response properties, e.g., multipole polarizabilites and sum rules, photodetachment cross sections, and closely-related long-range dispersion force coefficients, are insensitive to details of electronic structure. In this investigation, analytic asymptotic theories of atomic response properties are constructed that yield results as accurate as those obtained by more elaborate numerical methods. In the first chapter, a novel and simple method is used to determined the multipole sum rules S/sub l/(-k), for positive and negative values of k, of the hydrogen atom and the hydrogen negative ion in the asymptotic approximation. In the second chapter, an analytically-tractable extended asymptotic model for the response properites of weakly-bound anions is proposed and the multipole polarizability, multipole sum rules, and photodetachment cross section determined by the model are computed analytically. Dipole polarizabilities and photodetachment cross sections determined from the model for Li-, Na-, and K- are compared with the numercal results of Moores and Norcross. Agreement is typically within 15% if the pseudopotential is included. In the third chapter a comprehensive and unified treatment of atomic multipole oscillator strengths, dynamic multipole polarizabilites, and dispersion force constants in a variety of Coulomb-like approximations is presented. A theoretically and computationally superior modification of the original Bates-Damgaard (BD) procedure, referred to here as simply the Coulomb approximation (CA), is introduced. An analytic expression for the dynamic multipole polarizability is found which contains as special cases this quantity within the CA, the extended Coulomb approximation (ECA) of Adelman and Szabo, and the quantum defect orbital (QDO) method of Simons

  17. Properties of excited xenon atoms in a plasma display panel

    International Nuclear Information System (INIS)

    Uhm, Han S.; Hong, Byoung H.; Oh, Phil Y.; Choi, Eun H.

    2009-01-01

    The luminance efficiency of a plasma display panel is directly related to the vacuum ultraviolet (VUV) light that is emitted from excited xenon (Xe) atoms and molecules. It is therefore necessary to investigate the properties of excited xenon atoms. This study presents experimental data associated with the behavior of excited xenon atoms in a PDP discharge cell and compares the data with the theoretical results obtained using an analytical model. The properties of excited xenon atoms in the discharge cells of a plasma display panel are investigated by measuring the excited atom density through the use of laser absorption spectroscopy. The density of the excited xenon atoms increases from zero, reaches its peak, and decreases with time in the discharge cells. The profile of the excited xenon atoms is also studied in terms of the xenon mole fraction. The typical density of the excited xenon atoms in the metastable state is on the order of 10 13 atoms per cubic cm.

  18. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  19. Exact analysis of the spectral properties of the anisotropic two-bosons Rabi model

    International Nuclear Information System (INIS)

    Cui, Shuai; Cao, Jun-Peng; Fan, Heng; Amico, Luigi

    2017-01-01

    We introduce the anisotropic two-photon Rabi model in which the rotating and counter rotating terms enters the Hamiltonian with two different coupling constants. Eigenvalues and eigenvectors are studied with exact means. We employ a variation of the Braak method based on Bogolubov rotation of the underlying su (1, 1) Lie algebra. Accordingly, the spectrum is provided by the analytical properties of a suitable meromorphic function. Our formalism applies to the two-modes Rabi model as well, sharing the same algebraic structure of the two-photon model. Through the analysis of the spectrum, we discover that the model displays close analogies to many-body systems undergoing quantum phase transitions. (paper)

  20. An Exact Method to Determine the Photonic Resonances of Quasicrystals Based on Discrete Fourier Harmonics of Higher-Dimensional Atomic Surfaces

    Directory of Open Access Journals (Sweden)

    Farhad A. Namin

    2016-08-01

    Full Text Available A rigorous method for obtaining the diffraction patterns of quasicrystals is presented. Diffraction patterns are an essential analytical tool in the study of quasicrystals, since they can be used to determine their photonic resonances. Previous methods for approximating the diffraction patterns of quasicrystals have relied on evaluating the Fourier transform of finite-sized super-lattices. Our approach, on the other hand, is exact in the sense that it is based on a technique that embeds quasicrystals into higher dimensional periodic hyper-lattices, thereby completely capturing the properties of the infinite structure. The periodicity of the unit cell in the higher dimensional space can be exploited to obtain the Fourier series expansion in closed-form of the corresponding atomic surfaces. The utility of the method is demonstrated by applying it to one-dimensional Fibonacci and two-dimensional Penrose quasicrystals. The results are verified by comparing them to those obtained by using the conventional super-lattice method. It is shown that the conventional super-cell approach can lead to inaccurate results due to the continuous nature of the Fourier transform, since quasicrystals have a discrete spectrum, whereas the approach introduced in this paper generates discrete Fourier harmonics. Furthermore, the conventional approach requires very large super-cells and high-resolution sampling of the reciprocal space in order to produce accurate results leading to a very large computational burden, whereas the proposed method generates accurate results with a relatively small number of terms. Finally, we propose how this approach can be generalized from the vertex model, which assumes identical particles at all vertices, to a more realistic case where the quasicrystal is composed of different atoms.

  1. Exact milestoning

    International Nuclear Information System (INIS)

    Bello-Rivas, Juan M.; Elber, Ron

    2015-01-01

    A new theory and an exact computer algorithm for calculating kinetics and thermodynamic properties of a particle system are described. The algorithm avoids trapping in metastable states, which are typical challenges for Molecular Dynamics (MD) simulations on rough energy landscapes. It is based on the division of the full space into Voronoi cells. Prior knowledge or coarse sampling of space points provides the centers of the Voronoi cells. Short time trajectories are computed between the boundaries of the cells that we call milestones and are used to determine fluxes at the milestones. The flux function, an essential component of the new theory, provides a complete description of the statistical mechanics of the system at the resolution of the milestones. We illustrate the accuracy and efficiency of the exact Milestoning approach by comparing numerical results obtained on a model system using exact Milestoning with the results of long trajectories and with a solution of the corresponding Fokker-Planck equation. The theory uses an equation that resembles the approximate Milestoning method that was introduced in 2004 [A. K. Faradjian and R. Elber, J. Chem. Phys. 120(23), 10880-10889 (2004)]. However, the current formulation is exact and is still significantly more efficient than straightforward MD simulations on the system studied

  2. Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

    International Nuclear Information System (INIS)

    March, Norman H.; Akbari, Ali; Rubio, Angel

    2007-01-01

    For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

  3. Exact properties of spin glasses. I. 2D supersymmetry and Nishimori's result

    International Nuclear Information System (INIS)

    Georges, A.; Le Doussal, P.; Hansel, D.

    1985-01-01

    We introduce an effective theory of interacting fermions and bosons in order to express the quenched internal energy of the 2D Ising spin glass. We show that an exact result derived by Nishimori appears, in this formulation, as a dimensional reduction due to the apparition of a supersymmetry. For a general Ising spin glass, this suggests new insights into the physical meaning of this exact result

  4. Exact critical properties of two-dimensional polymer networks from conformal invariance

    International Nuclear Information System (INIS)

    Duplantier, B.

    1988-03-01

    An infinity of exact critical exponents for two-dimensional self-avoiding walks can be derived from conformal invariance and Coulomb gas techniques applied to the O(n) model and to the Potts model. They apply to polymer networks of any topology, for which a general scaling theory is given, valid in any dimension d. The infinite set of exponents has also been calculated to O(ε 2 ), for d=4-ε. The 2D study also includes other universality classes like the dense polymers, the Hamiltonian walks, the polymers at their θ-point. Exact correlation functions can be further given for Hamiltonian walks, and exact winding angle probability distributions for the self-avoiding walks

  5. Atomic properties in hot plasmas from levels to superconfigurations

    CERN Document Server

    Bauche, Jacques; Peyrusse, Olivier

    2015-01-01

    This book is devoted to the calculation of hot-plasma properties which generally requires a huge number of atomic data. It is the first book that combines information on the details of the basic atomic physics and its application to atomic spectroscopy with the use of the relevant statistical approaches. Information like energy levels, radiative rates, collisional and radiative cross-sections, etc., must be included in equilibrium or non-equilibrium models in order to describe both the atomic-population kinetics and the radiative properties. From the very large number of levels and transitions involved in complex ions, some statistical (global) properties emerge. The book presents a coherent set of concepts and compact formulas suitable for tractable and accurate calculations. The topics addressed are: radiative emission and absorption, and a dozen of other collisional and radiative processes; transition arrays between level ensembles (configurations, superconfigurations); effective temperatures of configurat...

  6. Successive change regularity of actinide properties with atomic number

    International Nuclear Information System (INIS)

    Yang Xuexian

    1990-08-01

    The development and achievements on chemistry of actinide elements are summarised. The relations of properties of actinides to their electronic configurations of valence electronic shells are discussed. Some anomalies of solid properties, the radius contraction, the stable state effect of f 7n -orbits (n = 0, 1, 2) and the tetrad effect of oxidation states, etc., with atomic number (Z) are described. 31 figures appended show directly the successive change regularity of actinide properties with Z

  7. Formation and properties of metal-oxygen atomic chains

    DEFF Research Database (Denmark)

    Thijssen, W.H.A.; Strange, Mikkel; de Brugh, J.M.J.A.

    2008-01-01

    of longer atomic chains. The mechanical and electrical properties of these diatomic chains have been investigated by determining local vibration modes of the chain and by measuring the dependence of the average chain-conductance on the length of the chain. Additionally, we have performed calculations......Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear bonds in the chain, which facilitates the creation...

  8. Exact series expansions, recurrence relations, properties and integrals of the generalized exponential integral functions

    International Nuclear Information System (INIS)

    Altac, Zekeriya

    2007-01-01

    Generalized exponential integral functions (GEIF) are encountered in multi-dimensional thermal radiative transfer problems in the integral equation kernels. Several series expansions for the first-order generalized exponential integral function, along with a series expansion for the general nth order GEIF, are derived. The convergence issues of these series expansions are investigated numerically as well as theoretically, and a recurrence relation which does not require derivatives of the GEIF is developed. The exact series expansions of the two dimensional cylindrical and/or two-dimensional planar integral kernels as well as their spatial moments have been explicitly derived and compared with numerical values

  9. ARC: An open-source library for calculating properties of alkali Rydberg atoms

    Science.gov (United States)

    Šibalić, N.; Pritchard, J. D.; Adams, C. S.; Weatherill, K. J.

    2017-11-01

    We present an object-oriented Python library for the computation of properties of highly-excited Rydberg states of alkali atoms. These include single-body effects such as dipole matrix elements, excited-state lifetimes (radiative and black-body limited) and Stark maps of atoms in external electric fields, as well as two-atom interaction potentials accounting for dipole and quadrupole coupling effects valid at both long and short range for arbitrary placement of the atomic dipoles. The package is cross-referenced to precise measurements of atomic energy levels and features extensive documentation to facilitate rapid upgrade or expansion by users. This library has direct application in the field of quantum information and quantum optics which exploit the strong Rydberg dipolar interactions for two-qubit gates, robust atom-light interfaces and simulating quantum many-body physics, as well as the field of metrology using Rydberg atoms as precise microwave electrometers. Program Files doi:http://dx.doi.org/10.17632/hm5n8w628c.1 Licensing provisions: BSD-3-Clause Programming language: Python 2.7 or 3.5, with C extension External Routines: NumPy [1], SciPy [1], Matplotlib [2] Nature of problem: Calculating atomic properties of alkali atoms including lifetimes, energies, Stark shifts and dipole-dipole interaction strengths using matrix elements evaluated from radial wavefunctions. Solution method: Numerical integration of radial Schrödinger equation to obtain atomic wavefunctions, which are then used to evaluate dipole matrix elements. Properties are calculated using second order perturbation theory or exact diagonalisation of the interaction Hamiltonian, yielding results valid even at large external fields or small interatomic separation. Restrictions: External electric field fixed to be parallel to quantisation axis. Supplementary material: Detailed documentation (.html), and Jupyter notebook with examples and benchmarking runs (.html and .ipynb). [1] T.E. Oliphant

  10. Classification of parameter-dependent quantum integrable models, their parameterization, exact solution and other properties

    International Nuclear Information System (INIS)

    Owusu, Haile K; Yuzbashyan, Emil A

    2011-01-01

    We study general quantum integrable Hamiltonians linear in a coupling constant and represented by finite N x N real symmetric matrices. The restriction on the coupling dependence leads to a natural notion of nontrivial integrals of motion and classification of integrable families into types according to the number of such integrals. A type M family in our definition is formed by N-M nontrivial mutually commuting operators linear in the coupling. Working from this definition alone, we parameterize type M operators, i.e. resolve the commutation relations, and obtain an exact solution for their eigenvalues and eigenvectors. We show that our parameterization covers all type 1, 2 and 3 integrable models and discuss the extent to which it is complete for other types. We also present robust numerical observation on the number of energy-level crossings in type M integrable systems and analyze the taxonomy of types in the 1D Hubbard model. (paper)

  11. Exact expressions for colloidal plane-particle interaction forces and energies with applications to atomic force microscopy

    International Nuclear Information System (INIS)

    Zypman, F R

    2006-01-01

    We begin by deriving a general useful theoretical relationship between the plane-particle interaction forces in solution, and the corresponding plane-plane interaction energies. This is the main result of the paper. It provides a simple tool to obtain closed-form particle-plane forces from knowledge of plane-plane interaction energies. To illustrate the simplicity of use of this general formalism, we apply it to find particle-plane interactions within the Derjaguin-Landau-Verwey-Overbeek (DLVO) framework. Specifically, we obtain analytical expressions for forces and interaction energies in the van der Waals and the electrical double layer cases. The van der Waals expression is calculated here for benchmarking purposes and is compared with well-established expressions from Hamaker theory. The interactions for the electric double layer situation are computed in two cases: the linear superposition approximation and the constant surface potential. In both cases, our closed-form expressions were compared with existent numerical results. We also use the main result of this paper to generate an analytical force-separation expression based on atomic force microscope experiments for a tip and surface immersed in an aqueous solution, and compare it with the corresponding numerical results. Finally, based on our main result, we generalize the Derjaguin approximation by calculating the next order of approximation, thus obtaining a formula valuable for colloidal interaction estimations

  12. Finding the Atomic Configuration with a Required Physical Property in Multi-Atom Structures

    International Nuclear Information System (INIS)

    d'Avezac, M.; Zunger, A.

    2007-01-01

    In many problems in molecular and solid state structures one seeks to determine the energy-minimizing decoration of sites with different atom types. In other problems, one is interested in finding a decoration with a target physical property (e.g. alloy band gap) within a certain range. In both cases, the sheer size of the configurational space can be horrendous. We present two approaches which identify either the minimum-energy configuration or configurations with a target property for a fixed underlying Bravais lattice. We compare their efficiency at locating the deepest minimum energy configuration of face centered cubic Au-Pd alloy. We show that a global-search genetic-algorithm approach with diversity-enhancing constraints and reciprocal-space mating can efficiently find the global optimum, whereas the local-search virtual-atom approach presented here is more efficient at finding structures with a target property

  13. High-accuracy coupled cluster calculations of atomic properties

    Energy Technology Data Exchange (ETDEWEB)

    Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

    2015-01-22

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  14. High-accuracy coupled cluster calculations of atomic properties

    International Nuclear Information System (INIS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues

  15. Exact solutions and transformation properties of nonlinear partial differential equations from general relativity

    International Nuclear Information System (INIS)

    Fischer, E.

    1977-01-01

    Various families of exact solutions to the Einstein and Einstein--Maxwell field equations of general relativity are treated for situations of sufficient symmetry that only two independent variables arise. The mathematical problem then reduces to consideration of sets of two coupled nonlinear differential equations. The physical situations in which such equations arise include: the external gravitational field of an axisymmetric, uncharged steadily rotating body, cylindrical gravitational waves with two degrees of freedom, colliding plane gravitational waves, the external gravitational and electromagnetic fields of a static, charged axisymmetric body, and colliding plane electromagnetic and gravitational waves. Through the introduction of suitable potentials and coordinate transformations, a formalism is presented which treats all these problems simultaneously. These transformations and potentials may be used to generate new solutions to the Einstein--Maxwell equations from solutions to the vacuum Einstein equations, and vice-versa. The calculus of differential forms is used as a tool for generation of similarity solutions and generalized similarity solutions. It is further used to find the invariance group of the equations; this in turn leads to various finite transformations that give new, physically distinct solutions from old. Some of the above results are then generalized to the case of three independent variables

  16. On Properties of Impurity Spectrum in the Disordered Exactly Solvable Model

    CERN Document Server

    Grinshpun, V

    2006-01-01

    The random point interaction Hamiltonian (H) is considered on L^2(R^d), d=2, or d=3. Existence and certain bounds of the non-empty pure point component and exponential decay of the corresponding eigenfunctions with probability 1, within region of impurity spectrum of H, are rigorously established. In order to prove the localization result, the structure of the generalized eigenfunctions of H is explicitly described, and the relation between its spectral properties, and the properties of spectra of finite-difference infinite-order operators on l^2(Z^d), is established. The multiscale analysis scheme is applied to investigate the point spectrum of finite-difference operators. In addition, the generalized spectral theorem, and absolute continuity of the integrated density of states of H at the negative (impurity) part of the spectrum, rigorously proved. Applications of the new approximation scheme include straightforward analysis of absolutely continuous conductivity spectrum, subject to a possible separate publ...

  17. Containerless high temperature property measurements by atomic fluorescence

    Science.gov (United States)

    Schiffman, R. A.; Walker, C. A.

    1984-01-01

    Laser induced fluorescence (LIF) techniques for containerless study of high temperature processes and material properties was studied. Gas jet and electromagnetic levitation and electromagnetic and laser heating techniques are used with LIF in earth-based containerless high temperature experiments. Included are the development of an apparatus and its use in the studies of (1) chemical reactions on Al2O3, molybdenum, tungsten and LaB6 specimens, (2) methods for noncontact specimen temperature measurement, (3) levitation jet properties and (4) radiative lifetime and collisional energy transfer rates for electronically excited atoms.

  18. A Super mKdV Equation: Bosonization, Painlevé Property and Exact Solutions

    Science.gov (United States)

    Ren, Bo; Lou, Sen-Yue

    2018-04-01

    The symmetry of the fermionic field is obtained by means of the Lax pair of the mKdV equation. A new super mKdV equation is constructed by virtue of the symmetry of the fermionic form. The super mKdV system is changed to a system of coupled bosonic equations with the bosonization approach. The bosonized SmKdV (BSmKdV) equation admits Painlevé property by the standard singularity analysis. The traveling wave solutions of the BSmKdV system are presented by the mapping and deformation method. We also provide other ideas to construct new super integrable systems. Supported by the National Natural Science Foundation of China under Grant Nos. 11775146, 11435005, and 11472177, Shanghai Knowledge Service Platform for Trustworthy Internet of Things under Grant No. ZF1213 and K. C. Wong Magna Fund in Ningbo University

  19. Plasma properties and atomic processes at medium and high pressures

    International Nuclear Information System (INIS)

    Drawin, H.W.

    1979-01-01

    When the state of a plasma deviates from local thermodynamic equilibrium (L.T.E.) the equilibrium relations cannot be applied. The thermodynamic properties must then be described on the basis of models in which the individual atomic properties and elementary reactions intervene. The first part of the paper gives a schematic description of a plasma suffering power input, power losses and external constraints in the form of initial and boundary conditions. The rate equations for particle density, momentum and energy of open systems are summarized, including nuclear reactions. The second part gives a review of the progress made in understanding the properties of special types of non-L.T.E. plasmas such as glow discharge plasmas, negative ion plasmas (with application to the physics of SF 6 circuit-breakers) and Tokamak plasmas on the basis of these rate equations

  20. Atomic structures and electronic properties of phosphorene grain boundaries

    International Nuclear Information System (INIS)

    Guo, Yu; Zhou, Si; Bai, Yizhen; Zhao, Jijun; Zhang, Junfeng

    2016-01-01

    Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials. (paper)

  1. Evolution Properties of Atomic Fidelity in the Combined Multi-Atom-Cavity Field System

    International Nuclear Information System (INIS)

    Wang Ju-Xia; Zhang Xiao-Juan; Zhang Xiu-Xing

    2015-01-01

    The atom fidelity is investigated in a system consisting of Mtwo-level atoms and M single-mode fields by use of complete quantum theory and numerical evaluation method. The influences of various system parameters on the evolution of atomic fidelity are studied. The results show that the atomic fidelity evolves in a Rabi oscillation manner. The oscillation frequency is mainly modulated by the coupling strength between atoms and light field, the atomic transition probabilities and the average photon numbers. Other factors hardly impact on the atomic fidelity. The present results may provide a useful approach to the maintenance of the atomic fidelity in the atom cavity field systems. (paper)

  2. 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.)

  3. Modification of optical properties by adiabatic shifting of resonances in a four-level atom

    Science.gov (United States)

    Dutta, Bibhas Kumar; Panchadhyayee, Pradipta

    2018-04-01

    We describe the linear and nonlinear optical properties of a four-level atomic system, after reducing it to an effective two-level atomic model under the condition of adiabatic shifting of resonances driven by two coherent off-resonant fields. The reduced form of the Hamiltonian corresponding to the two-level system is obtained by employing an adiabatic elimination procedure in the rate equations of the probability amplitudes for the proposed four-level model. For a weak probe field operating in the system, the nonlinear dependence of complex susceptibility on the Rabi frequencies and the detuning parameters of the off-resonant driving fields makes it possible to exhibit coherent control of single-photon and two-photon absorption and transparency, the evolution of enhanced Self-Kerr nonlinearity and noticeable dispersive switching. We have shown how the quantum interference results in the generic four-level model at the adiabatic limit. The present scheme describes the appearance of single-photon transparency without invoking any exact two-photon resonance.

  4. Influence of the virtual photon field on the squeezing properties of an atom laser

    International Nuclear Information System (INIS)

    Jian-Gang, Zhao; Chang-Yong, Sun; Ling-Hua, Wen; Bao-Long, Liang

    2009-01-01

    This paper investigates the squeezing properties of an atom laser without rotating-wave approximation in the system of a binomial states field interacting with a two-level atomic Bose–Einstein condensate. It discusses the influences of atomic eigenfrequency, the interaction intensity between the optical field and atoms, parameter of the binomial states field and virtual photon field on the squeezing properties. The results show that two quadrature components of an atom laser can be squeezed periodically. The duration and the degree of squeezing an atom laser have something to do with the atomic eigenfrequency and the parameter of the binomial states field, respectively. The collapse and revival frequency of atom laser fluctuation depends on the interaction intensity between the optical field and atoms. The effect of the virtual photon field deepens the depth of squeezing an atom laser

  5. 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.

  6. Effects of magnetic atoms on the properties of ternary superconductors

    International Nuclear Information System (INIS)

    Dunlap, B.D.; Shenoy, G.K.

    1980-01-01

    Until recently it has been commonly accepted that small impurities of magnetic atoms were severely detrimental to superconductivity, and that superconductivity and long-range magnetic ordering could not occur in the same materials. In known binary and pseudo-binary compounds, this is still the case. However, many recent experiments on ternary superconductors have shown that the effects of magnetism are considerably more complex. In some cases, the addition of magnetic atoms has been found to enhance superconducting properties by increasing the superconducting critical field, without significantly lowering the transition temperature. In many cases, compounds will show both superconducting and long range magnetic ordering transitions. The destruction of superconductivity by ferromagnetic ordering and the coexistence of superconductivity with antiferromagnetic ordering is now well established. Hyperfine interaction measurements have played a significant role in the investigations of these materials, including measurement of the magnitude of the exchange interaction between rare-earth spin and conduction electron spin, elucidation of the mechanism for critical field enhancement, specification of crystalline field ground states, and studies of the nature of magnetic ordering

  7. Exact work

    International Nuclear Information System (INIS)

    Zeger, J.

    1993-01-01

    Organized criminals also tried to illegally transfer nuclear material through Austria. Two important questions have to be answered after the material is sized by police authorities: What is the composition of the material and where does it come from? By application of a broad range of analytical techniques, which were developed or refined by our experts, it is possible to measure the exact amount and isotopic composition of uranium and plutonium in any kind of samples. The criminalistic application is only a byproduct of the large scale work on controlling the peaceful application of nuclear energy, which is done in contract with the IAEA in the context of the 'Network of Analytical Laboratories'

  8. Entanglement properties between two atoms in the binomial optical field interacting with two entangled atoms

    International Nuclear Information System (INIS)

    Liu Tang-Kun; Zhang Kang-Long; Tao Yu; Shan Chuan-Jia; Liu Ji-Bing

    2016-01-01

    The temporal evolution of the degree of entanglement between two atoms in a system of the binomial optical field interacting with two arbitrary entangled atoms is investigated. The influence of the strength of the dipole–dipole interaction between two atoms, probabilities of the Bernoulli trial, and particle number of the binomial optical field on the temporal evolution of the atomic entanglement are discussed. The result shows that the two atoms are always in the entanglement state. Moreover, if and only if the two atoms are initially in the maximally entangled state, the entanglement evolution is not affected by the parameters, and the degree of entanglement is always kept as 1. (paper)

  9. Information entropy properties of the atoms in the system of coupled Λ-type three-level atoms interacting with coherent field in Kerr medium

    International Nuclear Information System (INIS)

    Li Ke; Ling Weijun

    2011-01-01

    The information entropy properties of the atoms of coupled Λ-type three-level atoms interacting with coherent field are studied by means of quantum theory, and discussed the time evolutions of the information entropy of the atoms via the average photon number, initial state of the atoms, detuning, coupling constant between the atoms and the coefficient of Kerr medium. Numerical calculation results show that the time evolutions of the information entropy properties of the atoms strongly dependent on the initial state of the system and the average photon number. Detuning, coupling constant between the atoms and the Kerr coefficient still make influence on the information entropy of the atoms. (authors)

  10. Quantum dot systems: artificial atoms with tunable properties

    International Nuclear Information System (INIS)

    Weis, J.

    2005-01-01

    Full text: Quantum dots - also called zero-dimensional electron systems or artificial atoms - are physical objects where the constituent electrons are confined in a small spatial region, leading to discrete eigenvalues for the energies of the confined electrons. Large quantum dots offer a dense energy spectrum comparable to that of metallic grains, whereas small quantum dots more closely resemble atoms in their electronic properties. Quantum dots can be linked to leads by tunnel barriers, hence permitting electrical transport measurements: Coulomb blockade and single-electron charging effects are observed due to the repulsive electron electron interaction on the quantum dot site. Usually fabricated by conventional semiconductor growth and processing technology, the advantage is that both simple and also more complex quantum dot systems can be designed to purpose, acting as model systems with in-situ tunable parameters such as the number of confined electrons in the quantum dot and the strength of the tunnel coupling to the leads, electrostatically controlled by the applied voltages to gate electrodes. With increasing the tunnel coupling to the leads, the virtual occupation of the quantum dot from the leads becomes more and more important -- the simple description of electrical transport by single-electron tunneling events breaks down. The basic physics is described by the Kondo physics based on the Anderson impurity model. A system consisting of strongly electrostatically coupled quantum dots with separate leads to each quantum dot represent another realization of the Anderson impurity model. Experiments to verify the analogy are presented. The experimental data embedded within this tutorial have been obtained with Alexander Huebel, Matthias Keller, Joerg Schmid, David Quirion, Armin Welker, Ulf Wilhelm, and Klaus von Klitzing. (author)

  11. Dependence of the Casimir-Polder interaction between an atom and a cavity wall on atomic and material properties

    International Nuclear Information System (INIS)

    Mostepanenko, V M; Babb, J F; Caride, A O; Klimchitskaya, G L; Zanette, S I

    2006-01-01

    The Casimir-Polder and van der Waals interactions between an atom and a flat cavity wall are investigated under the influence of real conditions including the dynamic polarizability of the atom, actual conductivity of the wall material and nonzero temperature of the wall. The cases of different atoms near metal and dielectric walls are considered. It is shown that to obtain accurate results for the atom-wall interaction at short separations, one should use the complete tabulated optical data for the complex refractive index of the wall material and the accurate dynamic polarizability of an atom. At relatively large separations in the case of a metal wall, one may use the plasma model dielectric function to describe the dielectric properties of the wall material. The obtained results are important for the theoretical interpretation of experiments on quantum reflection and Bose-Einstein condensation

  12. 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)

  13. Dependences of the van der Waals atom-wall interaction on atomic and material properties

    International Nuclear Information System (INIS)

    Caride, A.O.; Klimchitskaya, G.L.; Mostepanenko, V.M.; Zanette, S.I.

    2005-01-01

    The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He * and Na atoms near metal, semiconductor, and dielectric walls are considered. Different approximations to the description of wall material and atomic dynamic polarizability are carefully compared. The smooth transition to the Casimir-Polder interaction is verified. It is shown that to obtain accurate results for the atom-wall van der Waals interaction at short separations with an error less than 1% one should use the complete optical-tabulated data for the complex refractive index of the wall material and the accurate dynamic polarizability of an atom. The obtained results may be useful for the theoretical interpretation of recent experiments on quantum reflection and Bose-Einstein condensation of ultracold atoms on or near surfaces of different kinds

  14. 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.

  15. Phonon scattering and thermal conductance properties in two coupled graphene nanoribbons modulated with bridge atoms

    International Nuclear Information System (INIS)

    Tan, Shi-Hua; Tang, Li-Ming; Chen, Ke-Qiu

    2014-01-01

    The phonon scattering and thermal conductance properties have been studied in two coupled graphene nanoribbons connected by different bridge atoms by using density functional theory in combination with non-equilibrium Green's function approach. The results show that a wide range of thermal conductance tuning can be realized by changing the chemical bond strength and atom mass of the bridge atoms. It is found that the chemical bond strength (bridge atom mass) plays the main role in phonon scattering at low (high) temperature. A simple equation is presented to describe the relationship among the thermal conductance, bridge atom, and temperature.

  16. 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.)

  17. Extremely low temperature behaviour of the thermodynamical properties of gaseous UF6 under an exact quantum approach

    International Nuclear Information System (INIS)

    Amarante, J.A.A. do.

    1979-10-01

    The thermodynamic functions of molecules of type XF 6 are calculated under an exact quantum-mechanical approach, which also yields general expressions valid for other types of molecules. The formalism is used to analyse the behavior of gaseous UF 6 at very low temperatures (around and below 1 0 K), where symmetry effects due to Pauli principle lead to results which are very markedly different from those obtained with the semi-classical approximation. It is shown that this approximation becomes sufficiently accurate only for temperatures about ten times the rotational temperature. (Author) [pt

  18. The Atom in a Molecule: Implications for Molecular Structure and Properties

    Science.gov (United States)

    2016-05-23

    Briefing Charts 3. DATES COVERED (From - To) 01 February 2016 – 23 May 2016 4. TITLE AND SUBTITLE The atom in a molecule: Implications for molecular...For presentation at American Physical Society - Division of Atomic , Molecular, and Optical Physics (May 2016) PA Case Number: #16075; Clearance Date...10 Energy (eV) R C--H (au) R C--H(au) The Atom in a Molecule: Implications for Molecular Structures and Properties P. W. Langhoff, Chemistry

  19. Description of the general properties of pionic atoms

    International Nuclear Information System (INIS)

    Cervantes S, B.R.

    1979-01-01

    The effects of the finite dimension of the nucleus and the strong interaction effects in the energy levels ls and 2p of pionic atoms are considered. The energy transition between these two levels are calculated using the method of perturbations of first order, considering a uniform distribution of nuclear charge, for the effect of the finite dimension of the nucleus and one local optical potential as a model for the strong interaction. The calculations were realized for 13 elements and the results were compared with the experimentally obtained, founding a relative difference around of 4%. In conclusion the author observed that the effects of the finite dimension and the strong interaction can be considered as first order perturbations in light atoms, and for heavy atoms this effects can be considered as of second order or higher perturbations. (author)

  20. The influence of atomizer internal design and liquid physical properties on effervescent atomizing of coal-water slurry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Meng; Duan, Yufeng [Southeast Univ., Nanjing (China). Inst. of Thermal Engineering

    2013-07-01

    This study investigated the dependence of effervescent atomizing of coal-water slurry (CWS) on atomizer internal design and fluid properties. Results demonstrate that internal design of atomizer and fluid properties directly affect the two-phase flow pattern inside the atomizer which consequently affects the spray quality. The influence of mixing chamber length on spray quality is not significant at the ALR of 0.15 except for spray 0.75 glycerol/0.248 water/0.002 xanthan mixture. The same trend also found in the effect of angle of aeration holes at ALR of 0.15. Large diameter of the inclined aeration holes shows small SMD for water. The consistency index of fluids has no effect on the spray quality and Sauter Mean Diameter (SMD) increases when polymer additions were added to the glycerin-water mixture. The radial profile of SMD for spray water are almost flat, however, the largest SMD can be obtained at the edge of spray for three other fluids.

  1. Properties of the scattering amplitude for electron-atom collisions

    International Nuclear Information System (INIS)

    Combes, J.M.; Tip, A.

    1983-02-01

    For the scattering of an electron by an atom finiteness of the amplitude at non threshold energies is proved in the framework of the N-body Schroedinger equation. It is also shown that both the direct and exchange amplitudes have analytic continuations for complex values of incident momentum, with pole or cut singularities on the imaginary axis

  2. Effect of doping of N and B atoms on thermoelectric properties of ...

    Indian Academy of Sciences (India)

    In this work, the doping effect on the thermoelectric properties of the C60 molecule ... mopower and thermal conductance of atomic sized metallic contacts, 1D wires, single ..... For negative energies, the sign of thermopower is positive while.

  3. SPECTR-W3 online database on atomic properties of atoms and ions

    International Nuclear Information System (INIS)

    Faenov, A.Ya.; Magunov, A.I.; Pikuz, T.A.; Skobelev, I.Yu.; Loboda, P.A.; Bakshayev, N.N.; Gagarin, S.V.; Komosko, V.V.; Kuznetsov, K.S.; Markelenkov, S.A.; Petunin, S.A.; Popova, V.V.

    2002-01-01

    Recent progress in the novel information technologies based on the World-Wide Web (WWW) gives a new possibility for a worldwide exchange of atomic spectral and collisional data. This facilitates joint efforts of the international scientific community in basic and applied research, promising technological developments, and university education programs. Special-purpose atomic databases (ADBs) are needed for an effective employment of large-scale datasets. The ADB SPECTR developed at MISDC of VNIIFTRI has been used during the last decade in several laboratories in the world, including RFNC-VNIITF. The DB SPECTR accumulates a considerable amount of atomic data (about 500,000 records). These data were extracted from publications on experimental and theoretical studies in atomic physics, astrophysics, and plasma spectroscopy during the last few decades. The information for atoms and ions comprises the ionization potentials, the energy levels, the wavelengths and transition probabilities, and, to a lesser extent, - also the autoionization rates, and the electron-ion collision cross-sections and rates. The data are supplied with source references and comments elucidating the details of computations or measurements. Our goal is to create an interactive WWW information resource based on the extended and updated Web-oriented database version SPECTR-W3 and its further integration into the family of specialized atomic databases on the Internet. The version will incorporate novel experimental and theoretical data. An appropriate revision of the previously accumulated data will be performed from the viewpoint of their consistency to the current state-of-the-art. We are particularly interested in cooperation for storing the atomic collision data. Presently, a software shell with the up-to-date Web-interface is being developed to work with the SPECTR-W3 database. The shell would include the subsystems of information retrieval, input, update, and output in/from the database and

  4. Spectr-W3 Online Database On Atomic Properties Of Atoms And Ions

    Science.gov (United States)

    Faenov, A. Ya.; Magunov, A. I.; Pikuz, T. A.; Skobelev, I. Yu.; Loboda, P. A.; Bakshayev, N. N.; Gagarin, S. V.; Komosko, V. V.; Kuznetsov, K. S.; Markelenkov, S. A.

    2002-10-01

    Recent progress in the novel information technologies based on the World-Wide Web (WWW) gives a new possibility for a worldwide exchange of atomic spectral and collisional data. This facilitates joint efforts of the international scientific community in basic and applied research, promising technological developments, and university education programs. Special-purpose atomic databases (ADBs) are needed for an effective employment of large-scale datasets. The ADB SPECTR developed at MISDC of VNIIFTRI has been used during the last decade in several laboratories in the world, including RFNC-VNIITF. The DB SPECTR accumulates a considerable amount of atomic data (about 500,000 records). These data were extracted from publications on experimental and theoretical studies in atomic physics, astrophysics, and plasma spectroscopy during the last few decades. The information for atoms and ions comprises the ionization potentials, the energy levels, the wavelengths and transition probabilities, and, to a lesser extent, -- also the autoionization rates, and the electron-ion collision cross-sections and rates. The data are supplied with source references and comments elucidating the details of computations or measurements. Our goal is to create an interactive WWW information resource based on the extended and updated Web-oriented database version SPECTR-W3 and its further integration into the family of specialized atomic databases on the Internet. The version will incorporate novel experimental and theoretical data. An appropriate revision of the previously accumulated data will be performed from the viewpoint of their consistency to the current state-of-the-art. We are particularly interested in cooperation for storing the atomic collision data. Presently, a software shell with the up-to-date Web-interface is being developed to work with the SPECTR-W3 database. The shell would include the subsystems of information retrieval, input, update, and output in/from the database and

  5. Transport properties of magnetic atom bridges controlled by a scanning tunneling microscope

    International Nuclear Information System (INIS)

    Nakanishi, H.; Kishi, T.; Kasai, H.; Komori, F.; Okiji, A.

    2003-01-01

    We have investigated the transport and magnetic properties of the atom bridge made from magnetic materials, which is the atom-scale wire constructed between a scanning tunneling microscope (STM) tip and a solid surface, by the use of ab initio calculations. In the case of the twisted ladder structure atom bridge made of Fe, we have found that the magnetic state of the bridge changes from ferromagnetic to paramagnetic, as we compress the bridge in length. We report the spin dependent quantized conductance of the bridge. And we discuss the origin of a change in transport properties as we compress the bridge in length

  6. Partial differential equation for the idempotent Dirac density matrix characterized solely by the exact non-relativistic ground-state electron density for spherical atomic ions

    International Nuclear Information System (INIS)

    March, N.H.

    2009-08-01

    In this Journal, March and Suhai have earlier set up a first-order Dirac idempotent density matrix theory for one- and two-level occupancy in which the only input required is the nonrelativistic ground-state electron density. Here, an analytic generalization is provided for the case of spherical electron densities for arbitrary level occupancy. Be-like atomic ions are referred to as an example, but 'almost spherical' molecules like SiH 4 and GeH 4 also become accessible. (author)

  7. Emission Spectrum Property of Modulated Atom-Field Coupling System

    International Nuclear Information System (INIS)

    Gao Yun-Feng; Feng Jian; Li Yue-Ke

    2013-01-01

    The emission spectrum of a two-level atom interacting with a single mode radiation field in the case of periodic oscillation coupling coefficient is investigated. A general expression for the emission spectrum is derived. The numerical results for the initial field in pure number stare are calculated. It is found that the effect of the coupling coefficient modulation on the spectral structure is very obvious in the case of a low modulation frequency and larger amplitude when the initial field is vacuum, which is potentially useful for exploring a modulated light source. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  8. Exact Slater integrals

    International Nuclear Information System (INIS)

    Golden, L.B.

    1968-01-01

    In atomic structure calculations, one has to evaluate the Slater integrals. In the present program, the authors evaluate exactly the Slater integral when hydrogenic wave functions are used for the bound-state orbitals. When hydrogenic wave functions are used, the Slater integrals involve integrands which can be written in the form of a product of an exponential, exp(ax) and a known analytic polynomial function, f(x). By repeated partial integration such an integral can be expressed in terms of a finite series involving the exponential, the polynomial function and its derivatives. PL/1-FORMAC has a built-in subroutine that will analytically find the derivatives of any multinomial. Thus, the finite series and hence the Slater integral can be evaluated analytically. (Auth.)

  9. Chemical Structure and Properties: A Modified Atoms-First, One-Semester Introductory Chemistry Course

    Science.gov (United States)

    Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.

    2015-01-01

    A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…

  10. From Artificial Atoms to Nanocrystal Molecules: Preparation and Properties of More Complex Nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Charina L; Alivisatos, A Paul

    2009-10-20

    Quantum dots, which have found widespread use in fields such as biomedicine, photovoltaics, and electronics, are often called artificial atoms due to their size-dependent physical properties. Here this analogy is extended to consider artificial nanocrystal molecules, formed from well-defined groupings of plasmonically or electronically coupled single nanocrystals. Just as a hydrogen molecule has properties distinct from two uncoupled hydrogen atoms, a key feature of nanocrystal molecules is that they exhibit properties altered from those of the component nanoparticles due to coupling. The nature of the coupling between nanocrystal atoms and its response to vibrations and deformations of the nanocrystal molecule bonds are of particular interest. We discuss synthetic approaches, predicted and observed physical properties, and prospects and challenges toward this new class of materials.

  11. Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures

    Science.gov (United States)

    Cancès, Eric; Cazeaux, Paul; Luskin, Mitchell

    2017-06-01

    We give an exact formulation for the transport coefficients of incommensurate two-dimensional atomic multilayer systems in the tight-binding approximation. This formulation is based upon the C* algebra framework introduced by Bellissard and collaborators [Coherent and Dissipative Transport in Aperiodic Solids, Lecture Notes in Physics (Springer, 2003), Vol. 597, pp. 413-486 and J. Math. Phys. 35(10), 5373-5451 (1994)] to study aperiodic solids (disordered crystals, quasicrystals, and amorphous materials), notably in the presence of magnetic fields (quantum Hall effect). We also present numerical approximations and test our methods on a one-dimensional incommensurate bilayer system.

  12. Who owns the Atoms? Nanotechnology and Intellectual Property Rights

    Directory of Open Access Journals (Sweden)

    Tomás Javier Carrozza

    2015-05-01

    Full Text Available In Latin America, under the premise of enhancing economic competitiveness, there has been an exponential increase in investments in the development of nanotechnologies. In this context, the discussion about intellectual property rights with regards to nanotechnology is increasingly central to public debates. However, in comparison with the attention that this issue has attracted in both public and private contexts, there has been little academic analysis published on property rights and nanotechnology. This article problematizes the application of property rights in the development of nanotechnologies through a critical literature review of the existing literature on the topic. From this analysis, the key issue of the restrictions imposed on the application of patents on ‘first generation’ products is analyzed. This question pits those who claim rights to royalties to recoup R and D investments made to develop these technologies against those who argue for open access to science and technology.

  13. A method to determine exactly the effective atomic number, electron density and absorbtion coefficient of materials from two Computer-Tomography measurement

    International Nuclear Information System (INIS)

    Christ, G.

    1981-01-01

    By the method of computer tomography, which is in use since about 10 years, X-ray images of a layer of interest can be produced without interference from the material present above this layer. An integral measurement of the attenuation of continuous X-radiation is sufficient to record the different attenuation behaviour in a layer for the purpose of image formation. For more information, however, can be obtained by taking into account the spectral distribution of the X-ray source and the energy dependence of the attenuation, which varies for different materials. In the experimental part of this work the measurement of the spectral distribution is described together with the necessary corrections, and the possible application of the cross sections for the relevant interaction processes, which are known from the literature is studied. As shown in the theoretical part, the attenuation coefficient can be described by an effective atomic number and the electron density of the absorber in the case of an arbitrary mixture of absorbing materials and a continuous X-ray spectrum. These two unknown material parameters can be determined by a method based on the measurement of two spectra with different spectral distribution. This is demonstrated by a one-dimensional and a two-dimensional computer simulation. (orig./WU) [de

  14. On exactly soluble model in quantum electrodynamics

    International Nuclear Information System (INIS)

    Bogolubov, N.N.; Shumovsky, A.S.; Fam Le Kien

    1984-01-01

    Equations of motion describing the dynamics of three-level atom of ladder type interacting with two modes of quantized radiation field are solved exactly. Evolution of level population and photon rumbers under different unitial conditions is irvestigated

  15. Fast-responding property of electromagnetically induced transparency in Rydberg atoms

    Science.gov (United States)

    Zhang, Qi; Bai, Zhengyang; Huang, Guoxiang

    2018-04-01

    We investigate the transient optical response property of an electromagnetically induced transparency (EIT) in a cold Rydberg atomic gas. We show that both the transient behavior and the steady-state EIT spectrum of the system depend strongly on Rydberg interaction. Especially, the response speed of the Rydberg-EIT can be five times faster (and even higher) than the conventional EIT without the Rydberg interaction. For comparison, two different theoretical approaches (i.e., two-atom model and many-atom model) are considered, revealing that Rydberg blockade effect plays a significant role for increasing the response speed of the Rydberg-EIT. The fast-responding Rydberg-EIT by using the strong, tunable Rydberg interaction uncovered here is not only helpful for enhancing the understanding of the many-body dynamics of Rydberg atoms but also useful for practical applications in quantum information processing by using Rydberg atoms.

  16. Atoms Want to Be Free Too! Expanding the Critique of Intellectual Property to Physical Goods

    Directory of Open Access Journals (Sweden)

    Johan Söderberg

    2012-01-01

    Full Text Available “Atoms are the new bits”. That is the latest buzz arising from the Californian trade press. What do we get when this dictum is sampled with the old rallying cry: “Information wants to be free”? We suggest that the predominant, bounded critique of intellectual property is thereby destabilised. Constitutive of that critique was the exceptionality attributed to information goods (bits vis-a-vis tangible goods (atoms. It was thus intellectual property could be presented as something altogether different from private property. We recognise that this way of framing the issue has had tactical advantages, but contend that it has stood in the way of a deeper understanding of what intellectual property is. When the critique of proprietary software is expanded by an emerging movement for open hardware development, however, the boundary between intellectual property and property as such crumbles. This enables us to renew our critique of the political economy of information.

  17. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

  18. Analysis of noise properties of a class of exact methods of inverting the 2-D exponential radon transform

    International Nuclear Information System (INIS)

    Pan, X.; Metz, C.E.

    1995-01-01

    A general approach that the authors proposed elsewhere reveals the intrinsic relationship among methods for inversion of the 2-D exponential Radon transform described by Bellini et al., by Tretiak and Metz, by Hawkins et al., and by Inouye et al. Moreover, the approach provides an infinite class of linear methods for inverting the 2-D exponential Radon transform. In the work reported here, they systematically investigated the noise characteristics of the methods in this class, obtaining analytical forms for the autocovariance and the variance of the images reconstructed by use of various methods. The noise properties of a new quasi-optimal method were then compared theoretically to those of other methods of the class. The analysis demonstrates that the quasi-optimal method achieves smaller global variance in the reconstructed images than do the other methods of the class. Extensive numerical simulation studies confirm this prediction

  19. Formation, atomic structure, and electronic properties of GaSb quantum dots in GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Timm, R.

    2007-12-14

    In this work, cross-sectional scanning tunneling microscopy and spectroscopy are used for the first time to study the shape, size, strain, chemical composition, and electronic properties of capped GaSb/GaAs QDs at the atomic scale. By evaluating such structural results on a variety of nanostructures built using different epitaxy methods and growth conditions, details on the underlying QD formation processes can be revealed. A cross-over from flat quantum wells (QWs) to optically active QDs can be observed in samples grown by metalorganic chemical vapor deposition (MOCVD) with increasing amount of GaSb, including self-assembled Sb accumulations within a still two-dimensional layer and tiny three-dimensional GaSb islands probably acting as precursor structures. The QWs consist of significantly intermixed material with stoichiometries of maximally 50% GaSb, additionally exhibiting small gaps filled with GaAs. A higher GaSb content up to nearly pure material is found in the QDs, being characterized by small sizes of up to 8 nm baselength and about 2 nm height. In spite of the intermixing, all nanostructures have rather abrupt interfaces, and no significant Sb segregation in growth direction is observed. This changes completely when molecular beam epitaxy (MBE) is used as growth method, in which case individual Sb atoms are found to be distributed over several nm above the nanostructures. Massive group-V atomic exchange processes are causing this strong inter-mixing and Sb segregation during GaAs overgrowth. In combination with the large strain inherent to GaSb/GaAs QDs, this segregation upon overgrowth is assumed to be the reason for a unique structural phenomenon: All MBE-grown QDs, independent of the amount of deposited GaSb, exhibit a ring structure, consisting of a ring body of high GaSb content and a more or less extended central gap filled with GaAs. These rings have formed in a self-assembled way even when the initial GaSb layer was overgrown considerably fast

  20. 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

  1. Prediction of enthalpy and standard Gibbs energy of vaporization of haloaromatics from atomic properties.

    Science.gov (United States)

    Monte, M J S; Almeida, A R R P; Liebman, J F

    2015-11-01

    Halogenated benzenes form a class of pollutants with a huge number of members - 1504 distinct benzene compounds, where one or more hydrogen atoms are replaced by halogens, may exist theoretically. This study presents a user friendly method for accurate prediction of vapor pressures and enthalpies of vaporization, at 298.15 K, of any mono or poly halobenzene compound. The derived equations for the prediction of those vaporization properties depend just on the number of each constituent halogen atom. This is a consequence of the absence of intramolecular interactions between the halogen atoms, revealed after examining vaporization results of ca. 40 halogenated benzenes. In order to rationalize the estimation equations, the contribution of the halogen atoms for the referred to above properties of vaporization was decomposed into two atomic properties - the volume and electron affinity. Extension of the applicability of the estimation method to substituted benzenes containing other substituent groups beyond halogen atoms as well as to some polycyclic aromatic species was tested with success. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Thermoelectric properties of atomically thin silicene and germanene nanostructures

    Science.gov (United States)

    Yang, K.; Cahangirov, S.; Cantarero, A.; Rubio, A.; D'Agosta, R.

    2014-03-01

    The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principles density functional techniques and linear response for the thermal and electrical transport. We have considered here the two-dimensional silicene and germanene, together with nanoribbons of different widths. For the nano ribbons, we have also investigated the possibility of nano structuring these systems by mixing silicon and germanium. We found that the figure of merit at room temperature of these systems is remarkably high, up to 2.5.

  3. Manipulation of the magnetic properties in Er{sub 1−x}Co{sub 2} compounds by atomic vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Zou, Jun-Ding, E-mail: zoujd@zju.edu.cn [School of Materials Science and Engineering, State Key Laboratory of Silicon Materials, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Yan, Mi, E-mail: mse_yanmi@zju.edu.cn [School of Materials Science and Engineering, State Key Laboratory of Silicon Materials, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Yao, Jin-Lei [Research Center for Solid State Physics and Materials, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009 (China)

    2015-05-25

    Highlights: • The nonstoichiometric Er{sub 1−x}Co{sub 2} compounds are identified. • Er atomic vacancies lead to the volume contracting by 0.37% and enhance T{sub C} by 44%. • The anomalous susceptibility behavior is not exact the same with the Griffiths phase. • The refrigerant capacity of Er{sub 0.97}Co{sub 2} increases from 152 J/kg to 158 J/kg. - Abstract: ErCo{sub 2} compound is a well-known magnetocaloric material which shows giant magnetocaloric effect in the vicinity of first-order phase transition. We demonstrate a new way of fine tuning its crystal structure and magnetic properties. Er atomic vacancies are introduced in order to manipulate the local atomic environment, the phase transition characteristics, and the magnetocaloric effect as well. Er{sub 1−x}Co{sub 2} can be stable over a narrow homogenous range, and maintain the cubic structure. The Bragg peaks shift upward to higher angles, and the unit cell volume contracts with reduction of the Er content. The Curie temperatures in low magnetic field increase from 32 K (ErCo{sub 2}) to 46 K (Er{sub 0.97}Co{sub 2}), and linearly change with the magnetic field in nearly same slope. Er{sub 1−x}Co{sub 2} compounds exhibit anomalous susceptibility behaviors in the paramagnetic state, and deviate from the Curie–Weiss law at around 100 K. The temperature range of anomalous susceptibility behaviors also move upward to higher temperature with reduction of Er content. Er{sub 1−x}Co{sub 2} compounds also show anomalous coercivity behavior in the vicinity of phase transition. Er{sub 1−x}Co{sub 2} compounds exhibit large magnetocaloric effect and good refrigerant capacity in the vicinity of ferrimagnetic–paramagnetic phase transition.

  4. Atomic site occupancies and magnetic properties of Ni-doped FeAl intermetallic compounds

    CERN Document Server

    Ko, K Y; Yoon, S

    1999-01-01

    Neutron and X-ray powder diffraction revealed FeAl sub 1 sub - sub x Ni sub x alloys to have the B2(CsCl) structure with a virtually constant lattice parameter of 2.91 A and with the Ni atoms preferring the Fe sites. The annealed specimens showed paramagnetism for x 0.25 whereas the rapidly solidified specimens showed superparamagnetism for x = 0.25. The magnetization increased as the Ni concentration (x) increased. The rapidly solidified specimens, in general, showed stronger magnetic properties than the annealed ones. The magnetic properties were explained in terms of the local environmental model for magnetic atoms.

  5. Atomic-level structures and physical properties of magnetic CoSiB metallic glasses

    International Nuclear Information System (INIS)

    Shan, Guangcun; Liang Zhang, Ji; Li, Jiong; Zhang, Shuo; Jiang, Zheng; Huang, Yuying; Shek, Chan-Hung

    2014-01-01

    Two CoSiB metallic glasses of low Co contents, which consist of different clusters, have recently been developed by addition of solute atoms. In this work, the atomic structure and the magnetic properties of the two CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) computational techniques. Besides, the origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. - Graphical abstract: The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. - Highlights: • The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were revealed. • The atomic structures were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. • The experimental spectra were in good agreement with the predictions of ab initio full multiple scattering theory using the FEFF8.4 code. • The origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. • These two metallic glasses consist of different clusters, and hence different magnetic properties, which are dominated by short-range orders (SROs)

  6. Optical properties of an atomic ensemble coupled to a band edge of a photonic crystal waveguide

    Science.gov (United States)

    Munro, Ewan; Kwek, Leong Chuan; Chang, Darrick E.

    2017-08-01

    We study the optical properties of an ensemble of two-level atoms coupled to a 1D photonic crystal waveguide (PCW), which mediates long-range coherent dipole-dipole interactions between the atoms. We show that the long-range interactions can dramatically alter the linear and nonlinear optical behavior, as compared to a typical atomic ensemble. In particular, in the linear regime, we find that the transmission spectrum contains multiple transmission dips, whose properties we characterize. Moreover, we show how the linear spectrum may be used to infer the number of atoms present in the system, constituting an important experimental tool in a regime where techniques for conventional ensembles break down. We also show that some of the transmission dips are associated with an effective ‘two-level’ resonance that forms due to the long-range interactions. In particular, under strong global driving and appropriate conditions, we find that the atomic ensemble is only capable of absorbing and emitting single collective excitations at a time. Our results are of direct relevance to atom-PCW experiments that should soon be realizable.

  7. Optical properties of an atom in the presence of a two-nanosphere cluster

    International Nuclear Information System (INIS)

    Klimov, Vasilii V; Guzatov, D V

    2007-01-01

    The optical properties of an atom located near a cluster of two arbitrarily arranged nanospheres of an arbitrary composition are studied. Changes in the spontaneous decay rates of excited states and emission frequency shifts are considered for different orientations of the dipole moment and different positions of the atom with respect to the cluster. It is shown that a two-nanosphere cluster can be used to control efficiently the spontaneous decay rates of excited states of the atom by changing the distance between spheres. It is found that spontaneous decay rates of the excited states of an atom located between silver nanospheres and having the dipole moment directed along the axis connecting the centres of spheres can increase by a factor of 10 5 and more when nanospheres are brought closer together. (invited paper)

  8. Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

    Directory of Open Access Journals (Sweden)

    Qing-Sheng Yang

    2014-01-01

    Full Text Available This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.

  9. Spectroscopic and thermal properties of uranium relevant to atomic schemes for laser isotope separation

    International Nuclear Information System (INIS)

    Ahmad, S.A.; Pandey, P.L.

    1980-01-01

    Spectroscopic data on uranium atom and thermal properties of uranium relevant to atomic schemes for laser isotope separation have been presented in this report. All the relevant spectroscopic data reported in literature so far, as well as some other parameters like photo-absorption cross sections, branching ratios, effects of magnetic and electric fields, evaluated using the existing data, have been presented here. Among the thermal properties, parameters like vapour pressure and number densities for U/Liquid U, U/URe 2 and U/UP systems, partition function, percentage population distribution in energy levels, thermal ionisation and velocities of uranium atom have been presented at different temperatures. Different possible collision processes are mentioned and cross-sections of U-U + charge-exchange and U + + e radiative recombination processes have been also evaluated. (author)

  10. Properties of the triplet metastable states of the alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2004-01-01

    The static and dynamic properties of the alkaline-earth-metal atoms in their metastable state are computed in a configuration interaction approach with a semiempirical model potential for the core. Among the properties determined are the scalar and tensor polarizabilities, the quadrupole moment, some of the oscillator strengths, and the dispersion coefficients of the van der Waals interaction. A simple method for including the effect of the core on the dispersion parameters is described

  11. Quantum properties of a parametric four-wave mixing in a Raman type atomic system

    Directory of Open Access Journals (Sweden)

    Sharypov A.V.

    2017-01-01

    Full Text Available We present a study of the quantum properties of two light fields used to parametric four-wave mixing in a Raman type atomic system. The system realizes an effective Hamiltonian of beamsplitter type coupling between the light fields, which allows to control squeezing and amplitude distribution of the light fields, as well as realizing their entanglement. The scheme can be feasibly applied to engineer the quantum properties of two single-mode light fields in properly chosen input states.

  12. Mechanical properties of cellulose nanomaterials studied by contact resonance atomic force microscopy

    Science.gov (United States)

    Ryan Wagner; Robert J. Moon; Arvind Raman

    2016-01-01

    Quantification of the mechanical properties of cellulose nanomaterials is key to the development of new cellulose nanomaterial based products. Using contact resonance atomic force microscopy we measured and mapped the transverse elastic modulus of three types of cellulosic nanoparticles: tunicate cellulose nanocrystals, wood cellulose nanocrystals, and wood cellulose...

  13. 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

  14. Interface engineering for oxide electronics: tuning electronic properties by atomically controlled growth

    NARCIS (Netherlands)

    Huijben, Mark

    2006-01-01

    The main aim of this thesis is to develop a controlled growth with atomic precision for the realization of artificial perovskite structures, to exploit the exceptional physical properties of complex oxide materials such as high-temperature superconductors and conducting interfaces between band

  15. Dynamical Evolution of Properties for Atom and Field in the Process of Two-Photon Absorption and Emission Between Atomic Levels

    Science.gov (United States)

    Wang, Jian-ming; Xu, Xue-xiang

    2018-04-01

    Using dressed state method, we cleverly solve the dynamics of atom-field interaction in the process of two-photon absorption and emission between atomic levels. Here we suppose that the atom is initially in the ground state and the optical field is initially in Fock state, coherent state or thermal state, respectively. The properties of the atom, including the population in excited state and ground state, the atom inversion, and the properties for optical field, including the photon number distribution, the mean photon number, the second-order correlation function and the Wigner function, are discussed in detail. We derive their analytical expressions and then make numerical analysis for them. In contrast with Jaynes-Cummings model, some similar results, such as quantum Rabi oscillation, revival and collapse, are also exhibit in our considered model. Besides, some novel nonclassical states are generated.

  16. Exact Solutions for Einstein's Hyperbolic Geometric Flow

    International Nuclear Information System (INIS)

    He Chunlei

    2008-01-01

    In this paper we investigate the Einstein's hyperbolic geometric flow and obtain some interesting exact solutions for this kind of flow. Many interesting properties of these exact solutions have also been analyzed and we believe that these properties of Einstein's hyperbolic geometric flow are very helpful to understanding the Einstein equations and the hyperbolic geometric flow

  17. Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

    International Nuclear Information System (INIS)

    Zhang Min; Shi Jun-Jie

    2014-01-01

    The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc—Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μ B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Theoretical study on the photocatalytic properties of graphene oxide with single Au atom adsorption

    Science.gov (United States)

    Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Jin, Cui; Huang, Baibiao

    2018-03-01

    The photocatalytic properties of graphene oxide (GO) with single Au atom adsorption are studied via the first-principles calculations based on the density functional theory. The present study addresses the origin of enhancement in photocatalytic efficiency of GO derived from single Au atom depositing. Compared with the clean one, the work function of the single Au atom adsorbed GO is lowered due to the charge transfer from Au to GO, indicating enhanced surface activity. The Au atom plays as an electron trapping center and a mediating role in charge transfer from photon excited GO to target species. The photogenerated electron-hole pairs can be separated effectively. For the GO configuration with atomic Au dispersion, there are some states introduced in the band gap, which are predominantly composed of Au 6s states. Through the in-gap state, the photo-generated electron transfer from the valence band of clean GO to the conductive band more easily. In addition, the reduction of the gap in the system is also presented in the current work, which indicates that the single Au atom adsorption improves light absorption for the GO based photocatalyst. These theoretical results are valuable for the future applications of GO materials as photocatalyst for water splitting.

  19. Quasi-exact solvability

    International Nuclear Information System (INIS)

    Ushveridze, A.G.

    1992-01-01

    This paper reports that quasi-exactly solvable (QES) models realize principally new type of exact solvability in quantum physics. These models are distinguished by the fact that the Schrodinger equations for them can be solved exactly only for certain limited parts of the spectrum, but not for the whole spectrum. They occupy an intermediate position between the exactly the authors solvable (ES) models and all the others. The number of energy levels for which the spectral problems can be solved exactly refer below to as the order of QES model. From the mathematical point of view the existence of QES models is not surprising. Indeed, if the term exact solvability expresses the possibility of total explicit diagonalization of infinite Hamiltonian matrix, then the term quasi-exact solvability implies the situation when the Hamiltonian matrix can be reduced explicitly to the block-diagonal form with one of the appearing blocks being finite

  20. Electronic spectral properties of surfaces and adsorbates and atom-adsorbate van der Waals interactions

    International Nuclear Information System (INIS)

    Lovric, D.; Gumhalter, B.

    1988-01-01

    The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments

  1. Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

    Science.gov (United States)

    Fotoohi, Somayeh; Haji-Nasiri, Saeed

    2018-04-01

    Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

  2. Recent trends in precision measurements of atomic and nuclear properties with lasers and ion traps

    Science.gov (United States)

    Block, Michael

    2017-11-01

    The X. international workshop on "Application of Lasers and Storage Devices in Atomic Nuclei Research" took place in Poznan in May 2016. It addressed the latest experimental and theoretical achievements in laser and ion trap-based investigations of radionuclides, highly charged ions and antiprotons. The precise determination of atomic and nuclear properties provides a stringent benchmark for theoretical models and eventually leads to a better understanding of the underlying fundamental interactions and symmetries. This article addresses some general trends in this field and highlights select recent achievements presented at the workshop. Many of these are covered in more detail within the individual contributions to this special issue of Hyperfine Interactions.

  3. Effect of Ge atoms on crystal structure and optoelectronic properties of hydrogenated Si-Ge films

    Science.gov (United States)

    Li, Tianwei; Zhang, Jianjun; Ma, Ying; Yu, Yunwu; Zhao, Ying

    2017-07-01

    Optoelectronic and structural properties of hydrogenated microcrystalline silicon-germanium (μc-Si1-xGex:H) alloys prepared by radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD) were investigated. When the Ge atoms were predominantly incorporated in amorphous matrix, the dark and photo-conductivity decreased due to the reduced crystalline volume fraction of the Si atoms (XSi-Si) and the increased Ge dangling bond density. The photosensitivity decreased monotonously with Ge incorporation under higher hydrogen dilution condition, which was attributed to the increase in both crystallization of Ge and the defect density.

  4. Controlling steady-state and dynamical properties of atomic optical bistability

    CERN Document Server

    Joshi, Amitabh

    2012-01-01

    This book provides a comprehensive introduction to the theoretical and experimental studies of atomic optical bistability and multistability, and their dynamical properties in systems with two- and three-level inhomogeneously-broadened atoms inside an optical cavity. By making use of the modified linear absorption and dispersion, as well as the greatly enhanced nonlinearity in the three-level electromagnetically induced transparency system, the optical bistablity and efficient all-optical switching can be achieved at relatively low laser powers, which can be well controlled and manipulated. Un

  5. Recent trends in precision measurements of atomic and nuclear properties with lasers and ion traps

    Energy Technology Data Exchange (ETDEWEB)

    Block, Michael, E-mail: m.block@gsi.de [GSI Helmholtzzentrum für Schwerionenforschung GmbH (Germany)

    2017-11-15

    The X. international workshop on “Application of Lasers and Storage Devices in Atomic Nuclei Research” took place in Poznan in May 2016. It addressed the latest experimental and theoretical achievements in laser and ion trap-based investigations of radionuclides, highly charged ions and antiprotons. The precise determination of atomic and nuclear properties provides a stringent benchmark for theoretical models and eventually leads to a better understanding of the underlying fundamental interactions and symmetries. This article addresses some general trends in this field and highlights select recent achievements presented at the workshop. Many of these are covered in more detail within the individual contributions to this special issue of Hyperfine Interactions.

  6. Electron - atom bremsstrahlung

    International Nuclear Information System (INIS)

    Kim, L.

    1986-01-01

    Features of bremsstrahlung radiation from neutral atoms and atoms in hot dense plasmas are studied. Predictions for the distributions of electron-atom bremsstrahlung radiation for both the point-Coulomb potential and screened potentials are obtained using a classical numerical method. Results agree with exact quantum-mechanical partial-wave results for low incident electron energies in both the point-Coulomb and screened potentials. In the screened potential, the asymmetry parameter of a spectrum is reduced from the Coulomb values. The difference increases with decreasing energy and begins to oscillate at very low energies. The scaling properties of bremsstrahlung spectra and energy losses were also studied. It was found that the ratio of the radiative energy loss for positrons to that for electrons obeys a simple scaling law, being expressible fairly accurately as a function only of the quantity T 1 /Z 2 . This scaling is exact in the case of the point-Coulomb potential, both for classical bremsstrahlung and for the nonrelativistic dipole Sommerfeld formula. Bremsstrahlung from atoms in hot dense plasmas were also studied describing the atomic potentials by the temperature-and-density dependent Thomas-Fermi mode. Gaunt factors were obtained with the relativistic partial-wave method for atoms in plasmas of various densities and temperatures

  7. Observation of modified radiative properties of cold atoms in vacuum near a dielectric surface

    International Nuclear Information System (INIS)

    Ivanov, V V; Cornelussen, R A; Heuvell, H B van Linden van den; Spreeuw, R J C

    2004-01-01

    We have observed a distance-dependent absorption linewidth of cold 87 Rb atoms close to a dielectric-vacuum interface. This is the first observation of modified radiative properties in vacuum near a dielectric surface. A cloud of cold atoms was created using a magneto-optical trap (MOT) and optical molasses cooling. Evanescent waves (EW) were used to observe the behaviour of the atoms near the surface. We observed an increase of the absorption linewidth by up to 25% with respect to the free-space value. Approximately half the broadening can be explained by cavity quantum electrodynamics (CQED) as an increase of the natural linewidth and inhomogeneous broadening. The remainder we attribute to local Stark shifts near the surface. By varying the characteristic EW length we have observed a distance dependence characteristic for CQED

  8. Microstructure, Properties and Atomic Level Strain in Severely Deformed Rare Metal Niobium

    Directory of Open Access Journals (Sweden)

    Lembit KOMMEL

    2012-12-01

    Full Text Available The mechanical and physical properties relationship from atomic level strain/stress causes dislocation density and electrical conductivity relationship, as well as crystallites deformation and hkl-parameter change in the severely deformed pure refractory rare metal Nb at ambient temperature and during short processing times. The above mentioned issues are discussed in this study. For ultrafine-grained and nanocrystalline microstructure forming in metal the equal-channel angular pressing and hard cyclic viscoplastic deformation were used. The flat deformation and heat treatment at different parameters were conducted as follows. The focused ion beam method was used for micrometric measures samples manufacturied under nanocrystalline microstructure study by transmission electron microscope. The microstructure features of metal were studied under different orientations by X-ray diffraction scattering method, and according to the atomic level strains, dislocation density, hkl-parameters and crystallite sizes were calculated by different computation methods. According to results the evolutions of atomic level strains/stresses, induced by processing features have great influence on the microstructure and advanced properties forming in pure Nb. Due to cumulative strain increase the tensile stress and hardness were increased significantly. In this case the dislocation density of Nb varies from 5.0E+10 cm–2 to 2.0E+11 cm–2. The samples from Nb at maximal atomic level strain in the (110 and (211 directions have the maximal values of hkl-parameters, highest tensile strength and hardness but minimal electrical conductivity. The crystallite size was minimal and relative atomic level strain maximal in (211 orientation of crystal. Next, flat deformation and heat treatment increase the atomic level parameters of severely deformed metal.DOI: http://dx.doi.org/10.5755/j01.ms.18.4.3091

  9. Analytic properties of the relativistic Thomas-Fermi equation and the total energy of atomic ions

    International Nuclear Information System (INIS)

    March, N.H.; Senatore, G.

    1985-06-01

    The analytic properties of solutions of the relativistic Thomas-Fermi equation which tend to zero at infinity are first examined, the neutral atom solution being a member of this class. A new length is shown to enter the theory, proportional to the square root of the fine structure constant. This information is used to develop a perturbation expansion around the neutral atom solution, corresponding to positive atomic ions with finite but large radii. The limiting law relating ionic radius to the degree of ionization is thereby displayed in functional form, and solved explicitly to lowest order in the fine structure constant. To embrace this knowledge of heavy positive ions, as well as results from the one-electron Dirac equation, a proposal is then advanced as to the analytic form of the relativistic total energy E(Z,N) of an atomic ion with nuclear charge Ze and total number of electrons N. The fact that, for N>1, the nucleus is known only to bind Z+n electrons, where n is 1 or 2, indicates non-analyticity in the complex Z plane, represented by a circle of radius Z approx.= N. Such non-analyticity is also a property of the non-relativistic energy derived from the many-electron Schroedinger equation. The relativistic theory, however, must also embody a second type of non-analyticity associated with the known property for N=1 that the Dirac equation predicts electron-positron pair production when the electronic binding energy becomes equal to twice the electron rest mass energy. This corresponds to a second circle of non-analyticity in E(Z,N), and hence to a Taylor-Laurent expansion of this quantity in the atomic number Z. The relation of this expansion to the Layzer-Bahcall series is finally discussed. (author)

  10. The magnetism and spin-dependent electronic transport properties of boron nitride atomic chains

    International Nuclear Information System (INIS)

    An, Yipeng; Zhang, Mengjun; Wang, Tianxing; Jiao, Zhaoyong; Wu, Dapeng; Fu, Zhaoming; Wang, Kun

    2016-01-01

    Very recently, boron nitride atomic chains were successively prepared and observed in experiments [O. Cretu et al., ACS Nano 8, 11950 (2015)]. Herein, using a first-principles technique, we study the magnetism and spin-dependent electronic transport properties of three types of BN atomic chains whose magnetic moment is 1 μ B for B n N n−1 , 2 μ B for B n N n , and 3 μ B for B n N n+1 type atomic chains, respectively. The spin-dependent electronic transport results demonstrate that the short B n N n+1 chain presents an obvious spin-filtering effect with high spin polarization ratio (>90%) under low bias voltages. Yet, this spin-filtering effect does not occur for long B n N n+1 chains under high bias voltages and other types of BN atomic chains (B n N n−1 and B n N n ). The proposed short B n N n+1 chain is predicted to be an effective low-bias spin filters. Moreover, the length-conductance relationships of these BN atomic chains were also studied.

  11. Dislocations in AlGaN: Core Structure, Atom Segregation, and Optical Properties.

    Science.gov (United States)

    Massabuau, Fabien C-P; Rhode, Sneha L; Horton, Matthew K; O'Hanlon, Thomas J; Kovács, András; Zielinski, Marcin S; Kappers, Menno J; Dunin-Borkowski, Rafal E; Humphreys, Colin J; Oliver, Rachel A

    2017-08-09

    We conducted a comprehensive investigation of dislocations in Al 0.46 Ga 0.54 N. Using aberration-corrected scanning transmission electron microscopy and energy dispersive X-ray spectroscopy, the atomic structure and atom distribution at the dislocation core have been examined. We report that the core configuration of dislocations in AlGaN is consistent with that of other materials in the III-Nitride system. However, we observed that the dissociation of mixed-type dislocations is impeded by alloying GaN with AlN, which is confirmed by our experimental observation of Ga and Al atom segregation in the tensile and compressive parts of the dislocations, respectively. Investigation of the optical properties of the dislocations shows that the atom segregation at dislocations has no significant effect on the intensity recorded by cathodoluminescence in the vicinity of the dislocations. These results are in contrast with the case of dislocations in In 0.09 Ga 0.91 N where segregation of In and Ga atoms also occurs but results in carrier localization limiting non-radiative recombination at the dislocation. This study therefore sheds light on why InGaN-based devices are generally more resilient to dislocations than their AlGaN-based counterparts.

  12. Microstructure and magnetic properties of inert gas atomized rare earth permanent magnetic materials

    International Nuclear Information System (INIS)

    Sellers, C.H.; Hyde, T.A.; Branagan, D.J.; Lewis, L.H.; Panchanathan, V.

    1997-01-01

    Several permanent magnet alloys based on the ternary Nd 2 Fe 14 B (2-14-1) composition have been prepared by inert gas atomization (IGA). The microstructure and magnetic properties of these alloys have been studied as a function of particle size, both before and after heat treatment. Different particle sizes have characteristic properties due to the differences in cooling rate experienced during solidification from the melt. These properties are also strongly dependent on the alloy composition due to the cooling rate close-quote s effect on the development of the phase structure; the use of rare earth rich compositions appears necessary to compensate for a generally inadequate cooling rate. After atomization, a brief heat treatment is necessary for the development of the optimal microstructure and magnetic properties, as seen from the hysteresis loop shape and improvements in key magnetic parameters (intrinsic coercivity H ci , remanence B r , and maximum energy product BH max ). By adjusting alloy compositions specifically for this process, magnetically isotropic powders with good magnetic properties can be obtained and opportunities for the achievement of better properties appear to be possible. copyright 1997 American Institute of Physics

  13. Topography and Mechanical Property Mapping of International Simple Glass Surfaces with Atomic Force Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pierce, Eric M [ORNL

    2014-01-01

    Quantitative Nanomechanical Peak Force (PF-QNM) TappingModeTM atomic force microscopy measurements are presented for the first time on polished glass surfaces. The PF-QNM technique allows for topography and mechanical property information to be measured simultaneously at each pixel. Results for the international simple glass which represents a simplified version of SON68 glass suggests an average Young s modulus of 78.8 15.1 GPa is within the experimental error of the modulus measured for SON68 glass (83.6 2 GPa) with conventional approaches. Application of the PF-QNM technique will be extended to in situ glass corrosion experiments with the goal of gaining atomic-scale insights into altered layer development by exploiting the mechanical property differences that exist between silica gel (e.g., altered layer) and pristine glass surface.

  14. 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.

  15. Effects of atomic oxygen irradiation on the surface properties of phenolphthalein poly(ether sulfone)

    International Nuclear Information System (INIS)

    Pei Xianqiang; Li Yan; Wang Qihua; Sun Xiaojun

    2009-01-01

    To study the effects of low earth orbit environment on the surface properties of polymers, phenolphthalein poly(ether sulfone) (PES-C) blocks were irradiated by atomic oxygen in a ground-based simulation system. The surface properties of the pristine and irradiated blocks were studied by attenuated total-reflection FTIR (FTIR-ATR), X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM). It was found that atomic oxygen irradiation induced the destruction of PES-C molecular chains, including the scission and oxidation of PES-C molecular chains, as evidenced by FTIR and XPS results. The scission of PES-C molecular chains decreased the relative concentration of C in the surface, while the oxidation increased the relative concentration of O in the surface. The changes in surface chemical structure and composition also changed the surface morphology of the block, which shifted from smooth structure before irradiation to 'carpet-like' structure after irradiation

  16. Evolution of microstructure and related optical properties of ZnO grown by atomic layer deposition

    Directory of Open Access Journals (Sweden)

    Adib Abou Chaaya

    2013-10-01

    Full Text Available A study of transmittance and photoluminescence spectra on the growth of oxygen-rich ultra-thin ZnO films prepared by atomic layer deposition is reported. The structural transition from an amorphous to a polycrystalline state is observed upon increasing the thickness. The unusual behavior of the energy gap with thickness reflected by optical properties is attributed to the improvement of the crystalline structure resulting from a decreasing concentration of point defects at the growth of grains. The spectra of UV and visible photoluminescence emissions correspond to transitions near the band-edge and defect-related transitions. Additional emissions were observed from band-tail states near the edge. A high oxygen ratio and variable optical properties could be attractive for an application of atomic layer deposition (ALD deposited ultrathin ZnO films in optical sensors and biosensors.

  17. A Class of Quasi-exact Solutions of Rabi Hamiltonian

    International Nuclear Information System (INIS)

    Pan Feng; Yao Youkun; Xie Mingxia; Han Wenjuan; Draayer, J.P.

    2007-01-01

    A class of quasi-exact solutions of the Rabi Hamiltonian, which describes a two-level atom interacting with a single-mode radiation field via a dipole interaction without the rotating-wave approximation, are obtained by using a wavefunction ansatz. Exact solutions for part of the spectrum are obtained when the atom-field coupling strength and the field frequency satisfy certain relations. As an example, the lowest exact energy level and the corresponding atom-field entanglement at the quasi-exactly solvable point are calculated and compared to results from the Jaynes-Cummings and counter-rotating cases of the Rabi Hamiltonian.

  18. Atomic disorder and the magnetic, electrical, and optical properties of a Co2CrAl Heusler alloy

    International Nuclear Information System (INIS)

    Svyazhin, A. D.; Shreder, E. I.; Voronin, V. I.; Berger, I. F.; Danilov, S. E.

    2013-01-01

    Two Co 2 CrAl alloy samples subjected to different heat treatment regimes are studied. An exact distribution of atoms over the sublattices in the samples is determined by X-ray diffraction and neutron diffraction methods. These data are used to perform ab initio density of states calculations and to calculate the magnetic moments of the samples in a coherent potential approximation. The calculated magnetic moments are compared to the experimental values. The effect of atomic ordering on the electronic structure near the Fermi level is analyzed using optical methods. The possible causes of the detected temperature dependence of the electrical resistivity, unusual for metallic alloys, are discussed.

  19. Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

    Science.gov (United States)

    Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

    2014-05-01

    We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

  20. Analysis of angular momentum properties of photons emitted in fundamental atomic processes

    Science.gov (United States)

    Zaytsev, V. A.; Surzhykov, A. S.; Shabaev, V. M.; Stöhlker, Th.

    2018-04-01

    Many atomic processes result in the emission of photons. Analysis of the properties of emitted photons, such as energy and angular distribution as well as polarization, is regarded as a powerful tool for gaining more insight into the physics of corresponding processes. Another characteristic of light is the projection of its angular momentum upon propagation direction. This property has attracted a special attention over the past decades due to studies of twisted (or vortex) light beams. Measurements being sensitive to this projection may provide valuable information about the role of angular momentum in the fundamental atomic processes. Here we describe a simple theoretical method for determination of the angular momentum properties of the photons emitted in various atomic processes. This method is based on the evaluation of expectation value of the total angular momentum projection operator. To illustrate the method, we apply it to the textbook examples of plane-wave, spherical-wave, and Bessel light. Moreover, we investigate the projection of angular momentum for the photons emitted in the process of the radiative recombination with ionic targets. It is found that the recombination photons do carry a nonzero projection of the orbital angular momentum.

  1. Halogenated salicylaldehyde azines: The heavy atom effect on aggregation-induced emission enhancement properties

    International Nuclear Information System (INIS)

    Chen, Xiao-tong; Tong, Ai-jun

    2014-01-01

    This study investigates the heavy-atom effect (HAE) on aggregation-induced emission enhancement (AIEE) properties of salicylaldehyde azines. For this purpose, a series of halogenated salicylaldehyde azine derivatives, namely, chloro-salicylaldehyde azine (1), bromo-salicylaldehyde azine (2) and iodo-salicylaldehyde azine (3) are synthesized. 1 and 2 display typical AIEE characteristics of salicylaldehyde azine compounds; whereas for the iodo-substituent in 3, is found to be effective “external” heavy atom quenchers to salicylaldehyde azine fluorescence in aggregated state. Based on its weak fluorescence in aggregated state and relative strong fluorescence in dispersed state, 3 can also be applied as a turn-on fluorescence probe for egg albumin detection attributed to hydrophobic interaction. -- Highlights: • This study investigates the heavy-atom effect (HAE) on aggregation-induced emission enhancement (AIEE) properties of salicylaldehyde azines. • Chloro- and bromo-salicylaldehyde display typical AIEE properties of salicylaldehyde azine, whereas the iodo-substitute quenches AIEE in aggregated state. • Iodo-salicylaldehyde can be applied as a turn-on fluorescence probe for egg albumin detection attributed to hydrophobic interaction

  2. Meta-atom microfluidic sensor for measurement of dielectric properties of liquids

    Science.gov (United States)

    Awang, Robiatun A.; Tovar-Lopez, Francisco J.; Baum, Thomas; Sriram, Sharath; Rowe, Wayne S. T.

    2017-03-01

    High sensitivity microwave frequency microfluidic sensing is gaining popularity in chemical and biosensing applications for evaluating the dielectric properties of liquid samples. Here, we show that a tiny microfluidic channel positioned in the gaps of a dual-gap meta-atom split-ring resonator can exploit the electric field sensitivity to predict the dielectric properties of liquid samples. Employing an empirical relation between resonant characteristics of the fabricated sensor and the complex permittivity of water-ethanol or water-methanol mixtures produces good congruence to standardized values from the literature. This microfluidic sensor offers a potential lab-on-chip solution for liquid dielectric characterization without external electrical connections.

  3. Surface adhesion properties of graphene and graphene oxide studied by colloid-probe atomic force microscopy

    International Nuclear Information System (INIS)

    Ding Yanhuai; Zhang Ping; Ren Huming; Zhuo Qin; Yang Zhongmei; Jiang Xu; Jiang Yong

    2011-01-01

    Surface adhesion properties are important to various applications of graphene-based materials. Atomic force microscopy is powerful to study the adhesion properties of samples by measuring the forces on the colloidal sphere tip as it approaches and retracts from the surface. In this paper we have measured the adhesion force between the colloid probe and the surface of graphene (graphene oxide) nanosheet. The results revealed that the adhesion force on graphene and graphene oxide surface were 66.3 and 170.6 nN, respectively. It was found the adhesion force was mainly determined by the water meniscus, which was related to the surface contact angle of samples.

  4. Spintronic and transport properties of linear atomic strings of transition metals (Fe, Co, Ni)

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, Neha, E-mail: nehatyagi.phy@gmail.com [Department of Applied Physics, Delhi Technological University, New Delhi (India); Jaiswal, Neeraj K. [Discipline of Physics, PDPM-Indian Institute of Information Technology, Design & Manufacturing, Jabalpur (India); Srivastava, Pankaj [Nanomaterials Research Group, ABV-Indian Institute of Information Technology & Management, Gwalior (India)

    2016-05-06

    In the present work, first-principles investigations have been performed to study the spintronic and transport properties of linear atomic strings of Fe, Co and Ni. The structural stabilities of the considered strings were compared on the basis of binding energies which revealed that all the strings are energetically feasible to be achieved. Further, all the considered strings are found to be ferromagnetic and the observed magnetic moment ranges from 1.38 to 1.71 μ{sub B}. The observed transport properties and high spin polarization points towards their potential for nano interconnects and spintronic applications.

  5. ExactPack Documentation

    Energy Technology Data Exchange (ETDEWEB)

    Singleton, Robert Jr. [Los Alamos National Laboratory; Israel, Daniel M. [Los Alamos National Laboratory; Doebling, Scott William [Los Alamos National Laboratory; Woods, Charles Nathan [Los Alamos National Laboratory; Kaul, Ann [Los Alamos National Laboratory; Walter, John William Jr [Los Alamos National Laboratory; Rogers, Michael Lloyd [Los Alamos National Laboratory

    2016-05-09

    For code verification, one compares the code output against known exact solutions. There are many standard test problems used in this capacity, such as the Noh and Sedov problems. ExactPack is a utility that integrates many of these exact solution codes into a common API (application program interface), and can be used as a stand-alone code or as a python package. ExactPack consists of python driver scripts that access a library of exact solutions written in Fortran or Python. The spatial profiles of the relevant physical quantities, such as the density, fluid velocity, sound speed, or internal energy, are returned at a time specified by the user. The solution profiles can be viewed and examined by a command line interface or a graphical user interface, and a number of analysis tools and unit tests are also provided. We have documented the physics of each problem in the solution library, and provided complete documentation on how to extend the library to include additional exact solutions. ExactPack’s code architecture makes it easy to extend the solution-code library to include additional exact solutions in a robust, reliable, and maintainable manner.

  6. A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers.

    Science.gov (United States)

    Zheng, Huiling; Zhang, Jianmin; Yang, Baishun; Du, Xiaobo; Yan, Yu

    2015-07-07

    In order to induce magnetism in two-dimensional semiconductors for their applications in spintronic devices and novel chemical and electronic properties of semiconducting phosphorene, the geometrical structure, electronic and magnetic properties of doped phosphorene monolayers with a series of nonmetal atoms, including H, F, Cl, Br, I, B, C, Si, N, As, O, S and Se, were systematically investigated using first-principles calculations. The results show that although the substitutional doping of H, F, Cl, Br, I, B, N, O, S or Se results in large structural deformation at the doping sites of phosphorene monolayers, all neutral nonmetal atom doped systems are stable. The calculated formation energies reveal that the substitutional doping of numerous nonmetal atoms in phosphorene monolayer are possible under appropriate experimental conditions, and the charged dopants C(-), Si(-), S(+) and Se(+) are stable. Moreover, the substitutional doping of H, F, Cl, Br, I, B, N, As, C(-), Si(-), S(+) or Se(+) cannot induce magnetism in phosphorene monolayer due to the saturation or pairing of valence electrons of dopant and its neighboring P atoms, whereas ground states of neutral C, Si, O, S or Se doped systems are magnetic due to the appearance of an unpaired valence electron of C and Si or the formation of a nonbonding 3p electron of a neighboring P atom around O, S and Se. Furthermore, the magnetic coupling between the moments induced by two Si, O, S or Se are long-range anti-ferromagnetic and the coupling can be attributed to the hybridization interaction involving polarized electrons, whereas the coupling between the moments induced by two C is weak.

  7. Exact wavefunctions for a time-dependent Coulomb potential

    International Nuclear Information System (INIS)

    Menouar, S; Maamache, M; Saadi, Y; Choi, J R

    2008-01-01

    The one-dimensional Schroedinger equation associated with a time-dependent Coulomb potential is studied. The invariant operator method (Lewis and Riesenfeld) and unitary transformation approach are employed to derive quantum solutions of the system. We obtain an ordinary second-order differential equation whose analytical exact solution has been unknown. It is confirmed that the form of this equation is similar to the radial Schroedinger equation for the hydrogen atom in a (arbitrary) strong magnetic field. The qualitative properties for the eigenstates spectrum are described separately for the different values of the parameter ω 0 appearing in the x 2 term, x being the position, i.e., ω 0 > 0, ω 0 0 = 0. For the ω 0 = 0 case, the eigenvalue equation of invariant operator reduces to a solvable form and, consequently, we have provided exact eigenstates of the time-dependent Hamiltonian system

  8. Optical and magnetic properties of a transparent garnet film for atomic physics experiments

    Directory of Open Access Journals (Sweden)

    Mari Saito

    2016-12-01

    Full Text Available We investigated the optical and magnetic properties of a transparent magnetic garnet with a particular focus on its applications to atomic physics experiments. The garnet film used in this study was a magnetically soft material that was originally designed for a Faraday rotator at optical communication wavelengths in the near infrared region. The film had a thickness of 2.1 μm and a small optical loss at a wavelength of λ=780 nm resonant with Rb atoms. The Faraday effect was also small and, thus, barely affected the polarization of light at λ=780 nm. In contrast, large Faraday rotation angles at shorter wavelengths enabled us to visualize magnetic domains, which were perpendicularly magnetized in alternate directions with a period of 3.6 μm. We confirmed the generation of an evanescent wave on the garnet film, which can be used for the optical observation and manipulation of atoms on the surface of the film. Finally, we demonstrated a magnetic mirror for laser-cooled Rb atoms using the garnet film.

  9. The structure and properties of a nickel-base superalloy produced by osprey atomization-deposition

    Science.gov (United States)

    Bricknell, Rodger H.

    1986-04-01

    The production of a nickel-base superalloy, René* 80, by the Osprey atomization-deposition process has been investigated. Dense (>99 pct) material with a fine-grained equiaxed microstructure was deposited using either argon or nitrogen as the atomizing gas. Defects present in the material included a chill region at the collector plate interface, entrapped recirculated particles, porosity, and ceramic particles from the melting and dispensing system. In contrast to other rapid solidification techniques, low oxygen pick-ups are noted in the current technique. Tensile strengths above those displayed by castings are found in both nitrogen and argon atomized material, and in both the as-deposited and heat treated conditions. In addition, no profound mid-temperature ductility loss is displayed by this low oxygen material, in contrast to results on other rapidly solidified material with high oxygen contents. These results are explained in terms of oxygen embrittlement. In view of the excellent properties measured, the attractive economics of the process, and the fact that fine control of the gas/metal flow ratio is shown to be unnecessary, it is concluded that atomization-deposition presents an attractive potential production route for advanced alloys.

  10. Properties of atomic pairs produced in the collision of Bose-Einstein condensates

    Science.gov (United States)

    Ziń, Paweł; Wasak, Tomasz

    2018-04-01

    During a collision of Bose-Einstein condensates correlated pairs of atoms are emitted. The scattered massive particles, in analogy to photon pairs in quantum optics, might be used in the violation of Bell's inequalities, demonstration of Einstein-Podolsky-Rosen correlations, or sub-shot-noise atomic interferometry. Usually, a theoretical description of the collision relies either on stochastic numerical methods or on analytical treatments involving various approximations. Here, we investigate elastic scattering of atoms from colliding elongated Bose-Einstein condensates within the Bogoliubov method, carefully controlling performed approximations at every stage of the analysis. We derive expressions for the one- and two-particle correlation functions. The obtained formulas, which relate the correlation functions to the condensate wave function, are convenient for numerical calculations. We employ the variational approach for condensate wave functions to obtain analytical expressions for the correlation functions, whose properties we analyze in detail. We also present a useful semiclassical model of the process and compare its results with the quantum one. The results are relevant for recent experiments with excited helium atoms, as well as for planned experiments aimed at investigating the nonclassicality of the system.

  11. Atomic-level molybdenum oxide nanorings with full-spectrum absorption and photoresponsive properties.

    Science.gov (United States)

    Yang, Yong; Yang, Yang; Chen, Shuangming; Lu, Qichen; Song, Li; Wei, Yen; Wang, Xun

    2017-11-16

    Superthin nanostructures, particularly with atomic-level thicknesses, typically display unique optical properties because of their exceptional light-matter interactions. Here, we report a facile strategy for the synthesis of sulfur-doped molybdenum oxide nanorings with an atomic-level size (thickness of 0.5 nm) and a tunable ring-in-ring architecture. These atomic-level nanorings displayed strong photo-absorption in both the visible and infrared-light ranges and acted as a photothermal agent. Under irradiation with an 808 nm laser with an intensity of 1 W/cm 2 , a composite of the nanorings embedded in polydimethylsiloxane showed an ultrafast photothermal effect, delivering a local temperature of up to 400 °C within 20 s, which to the best of our knowledge is the highest temperature by light irradiation reported to date. Meanwhile, the resulting nanorings were also employed as a photoinitiator to remotely induce a visible-light shape memory response, self-healing, reshaping performance and reversible actuation of dynamic three-dimensional structures. This study demonstrates an advancement towards controlling atomic-level-sized nanostructures and achieving greatly enhanced optical performances for optoelectronics.

  12. Electronic and magnetic properties of nonmetal atoms doped blue phosphorene: First-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Huiling; Yang, Hui [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Wang, Hongxia [College of Mathematics, Physics and Information Science, Zhejiang Ocean University, Zhoushan 316000 (China); Du, Xiaobo [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Yan, Yu, E-mail: yanyu@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China)

    2016-06-15

    Using first-principles calculations, we study the geometrical structure, electronic structure and magnetic properties of substitutionally doped blue phosphorene with a series of nonmetallic atoms, including F, Cl, B, N, C, Si and O. The calculated formation energies and molecular dynamics simulations indicate that F, Cl, B, N, C, Si and O doped blue phosphorene are stable. Moreover, the substitutional doping of F, Cl, B and N cannot induce the magnetism in blue phosphorene due to the saturation or pairing of the valence electron of dopant and its neighboring P atoms. In contrast, ground states of C, Si and O doped blue phosphorene are spin-polarized and the magnetic moments induced by a doping atom are all 1.0 μ{sub B}, which is attributed to the appearance of an unpaired valence electron of C and Si and the formation of a nonbonding 3p electron of a neighboring P atom around O. Furthermore, the magnetic coupling between the moments induced by two C, Si and O are found to be long-range anti-ferromagnetic and the origin of the coupling can be attributed to the p–p hybridization interaction involving polarized electrons. - Highlights: • F, Cl, B, N, C, Si and O doped blue phosphorene are stable. • Substitutional doping of C, Si and O can produce the magnetism in blue phosphorene. • Magnetic coupling between two C, Si and O is long-range anti-ferromagnetic.

  13. Tuning the mechanical properties of vertical graphene sheets through atomic layer deposition

    International Nuclear Information System (INIS)

    Davami, Keivan; Jiang, Yijie; Cortes, John; Lin, Chen; Turner, Kevin T; Bargatin, Igor; Shaygan, Mehrdad

    2016-01-01

    We report the fabrication and characterization of graphene nanostructures with mechanical properties that are tuned by conformal deposition of alumina. Vertical graphene (VG) sheets, also called carbon nanowalls (CNWs), were grown on copper foil substrates using a radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD) technique and conformally coated with different thicknesses of alumina (Al_2O_3) using atomic layer deposition (ALD). Nanoindentation was used to characterize the mechanical properties of pristine and alumina-coated VG sheets. Results show a significant increase in the effective Young’s modulus of the VG sheets with increasing thickness of deposited alumina. Deposition of only a 5 nm thick alumina layer on the VG sheets nearly triples the effective Young’s modulus of the VG structures. Both energy absorption and strain recovery were lower in VG sheets coated with alumina than in pure VG sheets (for the same peak force). This may be attributed to the increase in bending stiffness of the VG sheets and the creation of connections between the sheets after ALD deposition. These results demonstrate that the mechanical properties of VG sheets can be tuned over a wide range through conformal atomic layer deposition, facilitating the use of VG sheets in applications where specific mechanical properties are needed. (paper)

  14. 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

  15. Tuning the Electronic and Dynamical Properties of a Molecule by Atom Trapping Chemistry.

    Science.gov (United States)

    Pham, Van Dong; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Abad, Enrique; Dappe, Yannick J; Smogunov, Alexander; Lagoute, Jérôme

    2017-11-28

    The ability to trap adatoms with an organic molecule on a surface has been used to obtain a range of molecular functionalities controlled by the choice of the molecular trapping site and local deprotonation. The tetraphenylporphyrin molecule used in this study contains three types of trapping sites: two carbon rings (phenyl and pyrrole) and the center of a macrocycle. Catching a gold adatom on the carbon rings leads to an electronic doping of the molecule, whereas trapping the adatom at the macrocycle center with single deprotonation leads to a molecular rotor and a second deprotonation leads to a molecular jumper. We call "atom trapping chemistry" the control of the structure, electronic, and dynamical properties of a molecule achieved by trapping metallic atoms with a molecule on a surface. In addition to the examples previously described, we show that more complex structures can be envisaged.

  16. 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.

  17. Mechanical properties of cancer cells depend on number of passages: Atomic force microscopy indentation study

    Science.gov (United States)

    Dokukin, Maxim E.; Guz, Natalia V.; Sokolov, Igor

    2017-08-01

    Here we investigate one of the key questions in cell biology, if the properties of cell lines depend on the number of passages in-vitro. It is generally assumed that the change of cell properties (phenotypic drift) is insignificant when the number of passages is low (cell body and parameters of the pericellular brush layer from indentation force curves, which are recorded by means of atomic force microscopy (AFM). Using this method, we tested the change of the cell properties of human cancer breast epithelial cell line, MCF-7 (ATCC® HTB-22™), within the passages between 2 and 10. In contrast to the previous expectations, we observed a substantial transient change of the elastic modulus of the cell body during the first four passages (up to 4 times). The changes in the parameters of the pericellular coat were less dramatic (up to 2 times) but still statistically significant.

  18. Corollary from the Exact Expression for Enthalpy of Vaporization

    OpenAIRE

    A. A. Sobko

    2011-01-01

    A problem on determining effective volumes for atoms and molecules becomes actual due to rapidly developing nanotechnologies. In the present study an exact expression for enthalpy of vaporization is obtained, from which an exact expression is derived for effective volumes of atoms and molecules, and under certain assumptions on the form of an atom (molecule) it is possible to find their linear dimensions. The accuracy is only determined by the accuracy of measurements of thermodynamic paramet...

  19. Finding optimal exact reducts

    KAUST Repository

    AbouEisha, Hassan M.

    2014-01-01

    The problem of attribute reduction is an important problem related to feature selection and knowledge discovery. The problem of finding reducts with minimum cardinality is NP-hard. This paper suggests a new algorithm for finding exact reducts

  20. Tailoring properties of lossy-mode resonance optical fiber sensors with atomic layer deposition technique

    Science.gov (United States)

    Kosiel, Kamil; Koba, Marcin; Masiewicz, Marcin; Śmietana, Mateusz

    2018-06-01

    The paper shows application of atomic layer deposition (ALD) technique as a tool for tailoring sensorial properties of lossy-mode-resonance (LMR)-based optical fiber sensors. Hafnium dioxide (HfO2), zirconium dioxide (ZrO2), and tantalum oxide (TaxOy), as high-refractive-index dielectrics that are particularly convenient for LMR-sensor fabrication, were deposited by low-temperature (100 °C) ALD ensuring safe conditions for thermally vulnerable fibers. Applicability of HfO2 and ZrO2 overlays, deposited with ALD-related atomic level thickness accuracy for fabrication of LMR-sensors with controlled sensorial properties was presented. Additionally, for the first time according to our best knowledge, the double-layer overlay composed of two different materials - silicon nitride (SixNy) and TaxOy - is presented for the LMR fiber sensors. The thin films of such overlay were deposited by two different techniques - PECVD (the SixNy) and ALD (the TaxOy). Such approach ensures fast overlay fabrication and at the same time facility for resonant wavelength tuning, yielding devices with satisfactory sensorial properties.

  1. The ''GAPHYOR'' system: A computerized retrieval system of the properties of atoms, molecules, gases and plasmas

    International Nuclear Information System (INIS)

    Delcroix, J.L.

    1977-08-01

    GAPHYOR (GAz PHYsique ORsay) is a retrieval system of the simple properties of atoms and molecules (energy levels, lifetimes, dipole moments, polarizability etc.), of the interaction properties between these particles (cross-sections, reaction rates etc.) and of the macroscopic properties of the corresponding gases (viscosity, electronic and ion mobility, thermodynamic functions etc.). The chemical systems described must be based on a small number of elements (1 to 4 in the most recent version) and composed of molecules having 8 atoms at the most. In the present article the fundamental principles of GAPHYOR are described and by means of a few simple statistics the present state of the bank after five years of operation is analysed. On 1.11.76 the file contained more than 33,000 lines, and these increase by about 10,000 per year. The information comes from about 300 periodicals, although 45% of the results are taken from 4 principal journals. Geographical analysis of the file provides useful information about the scientific work of the various research centres and the scientific publishing policies of the different countries. Finally, the qualities, difficulties and possible improvements of GAPHYOR are analysed

  2. The effect of atomic hydrogen adsorption on single-walled carbon nano tubes properties

    International Nuclear Information System (INIS)

    Jalili, S.; Majidi, R.

    2007-01-01

    We investigated the adsorption of hydrogen atoms on metallic single-walled carbon nano tubes using ab initio molecular dynamics method. It was found that the geometric structures and the electronic properties of hydrogenated SWNTs can be strongly changed by varying hydrogen coverage. The circular cross sections of the CNTs were changed with different hydrogen coverage. When hydrogen is chemisorbed on the surface of the carbon nano tube, the energy gap will be appeared. This is due to the degree of the Sp 3 hybridization, and the hydrogen coverage can control the band gap of the carbon nano tube

  3. Surface tension effect on the mechanical properties of nanomaterials measured by atomic force microscopy

    Science.gov (United States)

    Cuenot, Stéphane; Frétigny, Christian; Demoustier-Champagne, Sophie; Nysten, Bernard

    2004-04-01

    The effect of reduced size on the elastic properties measured on silver and lead nanowires and on polypyrrole nanotubes with an outer diameter ranging between 30 and 250 nm is presented and discussed. Resonant-contact atomic force microscopy (AFM) is used to measure their apparent elastic modulus. The measured modulus of the nanomaterials with smaller diameters is significantly higher than that of the larger ones. The latter is comparable to the macroscopic modulus of the materials. The increase of the apparent elastic modulus for the smaller diameters is attributed to surface tension effects. The surface tension of the probed material may be experimentally determined from these AFM measurements.

  4. Microwave absorption properties of carbon nanocoils coated with highly controlled magnetic materials by atomic layer deposition.

    Science.gov (United States)

    Wang, Guizhen; Gao, Zhe; Tang, Shiwei; Chen, Chaoqiu; Duan, Feifei; Zhao, Shichao; Lin, Shiwei; Feng, Yuhong; Zhou, Lei; Qin, Yong

    2012-12-21

    In this work, atomic layer deposition is applied to coat carbon nanocoils with magnetic Fe(3)O(4) or Ni. The coatings have a uniform and highly controlled thickness. The coated nanocoils with coaxial multilayer nanostructures exhibit remarkably improved microwave absorption properties compared to the pristine carbon nanocoils. The enhanced absorption ability arises from the efficient complementarity between complex permittivity and permeability, chiral morphology, and multilayer structure of the products. This method can be extended to exploit other composite materials benefiting from its convenient control of the impedance matching and combination of dielectric-magnetic multiple loss mechanisms for microwave absorption applications.

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

    Science.gov (United States)

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

    2018-01-01

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

  6. Electronic and transport properties of a carbon-atom chain in the core of semiconducting carbon nanotubes

    International Nuclear Information System (INIS)

    Chen Jiangwei; Yang Linfeng; Yang Huatong; Dong Jinming

    2003-01-01

    Using the tight-binding calculations, we have studied electronic and transport properties of the semiconducting single-walled carbon nanotubes (SSWNTs) doped by a chain of carbon-atoms, which can be well controlled by density of the encapsulated carbon atoms. When it is lower, weak coupling between the chain atoms and the tube produces flat bands near the Fermi level, which means a great possibility of superconductivity and ferromagnetism for the combined system. The weak coupling also leads to a significant conductance at the Fermi level, which is contributed by both of the tube and the encapsulated carbon-atom chain. Increasing density of the chain carbon atoms, the flat bands near the Fermi level disappear, and the current may be carried only by the carbon-atom chain, thus making the system become an ideal one-dimensional quantum wire with its conducting chain enclosed by a SWNT insulator

  7. Spectral properties of a V-type three-level atom driven by two bichromatic fields

    International Nuclear Information System (INIS)

    Li Peng; Nakajima, Takashi; Ning Xijing

    2006-01-01

    We theoretically investigate the spectral properties of a V-type three-level atom driven by two bichromatic fields with a common frequency difference. By decomposing the master equation using harmonic expansions and invoking quantum regression theorem, fluorescence and probe absorption spectra of the strong atomic transition are numerically calculated under the steady state condition. We find that both fluorescence and absorption spectra exhibit two interesting features, which are equidistant comblike structures and phase-dependent line splittings. In the comblike structures, each fluorescence peak can be made subnatural by manipulating the relative intensities of the coupling fields, while for the absorption lines only the central peak can be narrowed. Line splittings are induced by the relative phase delay between the envelopes of the amplitudes of the two bichromatic fields. Interestingly, we find that the manipulation of the relative phase delay results in the emergence of sharp subnatural dips in the absorption spectra. As a natural consequence of the subnatural absorption dips, absorption spectra in atomic vapors exhibit striking subnatural burning holes for the counterpropagating probe beam geometry

  8. Optical-response properties in an atom-assisted optomechanical system with a mechanical pump

    Science.gov (United States)

    Sun, Xue-Jian; Chen, Hao; Liu, Wen-Xiao; Li, Hong-Rong

    2017-05-01

    We investigate the optical-response properties of a coherent-mechanical pumped optomechanical system (OMS) coupled to a Λ-type three-level atomic ensemble. Due to the optomechanical and the cavity-atom couplings, the optomechanically induced transparency (OMIT) and electromagnetically induced transparency (EIT) phenomena could both be observed from our proposal. In the presence of a coherent mechanical pump, we show that the OMIT behavior of the probe field exhibits a phase-dependent effect, leading to the switch from OMIT to optomechanically induced absorption or amplification, while the feature of EIT remains unchanged. The distinctly different effects of the mechanical pump on OMIT and EIT behavior assure us that the absorption (amplification) and transparency of the output probe field can be simultaneously observed. Moreover, a tunable switch from slow to fast light can also be realized by tuning the phase and amplitude of the mechanical pump. In particular, the presence of the atomic ensemble can further adjust the group delay, providing additional flexibility for achieving the tunable switch.

  9. Mechanical Properties of Boehmite Evaluated by Atomic Force Microscopy Experiments and Molecular Dynamic Finite Element Simulations

    International Nuclear Information System (INIS)

    Fankhanel, J.; Daum, B.; Kempe, A.; Rolfes, R.; Silbernagl, D.; Khorasani, M.Gh.Z.; Sturm, H.; Sturm, H.

    2016-01-01

    Boehmite nanoparticles show great potential in improving mechanical properties of fiber reinforced polymers. In order to predict the properties of nanocomposites, knowledge about the material parameters of the constituent phases, including the boehmite particles, is crucial. In this study, the mechanical behavior of boehmite is investigated using Atomic Force Microscopy (AFM) experiments and Molecular Dynamic Finite Element Method (MDFEM) simulations. Young’s modulus of the perfect crystalline boehmite nanoparticles is derived from numerical AFM simulations. Results of AFM experiments on boehmite nanoparticles deviate significantly. Possible causes are identified by experiments on complementary types of boehmite, that is, geological and hydrothermally synthesized samples, and further simulations of imperfect crystals and combined boehmite/epoxy models. Under certain circumstances, the mechanical behavior of boehmite was found to be dominated by inelastic effects that are discussed in detail in the present work. The studies are substantiated with accompanying X-ray diffraction and Raman experiments.

  10. Spin-polarized transport properties of Fe atomic chain adsorbed on zigzag graphene nanoribbons

    International Nuclear Information System (INIS)

    Zhang, Z L; Chen, Y P; Xie, Y E; Zhang, M; Zhong, J X

    2011-01-01

    The spin-polarized transport properties of Fe atomic chain adsorbed on zigzag graphene nanoribbons (ZGNRs) are investigated using the density-functional theory in combination with the nonequilibrium Green's function method. We find that the Fe chain has drastic effects on spin-polarized transport properties of ZGNRs compared with a single Fe atom adsorbed on the ZGNRs. When the Fe chain is adsorbed on the centre of the ZGNR, the original semiconductor transforms into metal, showing a very wide range of spin-polarized transport. Particularly, the spin polarization around the Fermi level is up to 100%. This is because the adsorbed Fe chain not only induces many localized states but also has effects on the edge states of ZGNR, which can effectively modulate the spin-polarized transports. The spin polarization of ZGNRs is sensitive to the adsorption site of the Fe chain. When the Fe chain is adsorbed on the edge of ZGNR, the spin degeneracy of conductance is completely broken. The spin polarization is found to be more pronounced because the edge state of one edge is destroyed by the additional Fe chain. These results have direct implications for the control of the spin-dependent conductance in ZGNRs with the adsorption of Fe chains.

  11. Competition of elastic and adhesive properties of carbon nanotubes anchored to atomic force microscopy tips

    International Nuclear Information System (INIS)

    Bernard, Charlotte; Marsaudon, Sophie; Boisgard, Rodolphe; Aime, Jean-Pierre

    2008-01-01

    In this paper we address the mechanical properties of carbon nanotubes anchored to atomic force microscopy (AFM) tips in a detailed analysis of experimental results and exhaustive description of a simple model. We show that volume elastic and surface adhesive forces both contribute to the dynamical AFM experimental signals. Their respective weights depend on the nanotube properties and on an experimental parameter: the oscillation amplitude. To quantify the elastic and adhesive contributions, a simple analytical model is used. It enables analytical expressions of the resonance frequency shift and dissipation that can be measured in the atomic force microscopy dynamical frequency modulation mode. It includes the nanotube adhesive contribution to the frequency shift. Experimental data for single-wall and multi-wall carbon nanotubes compare well to the model predictions for different oscillation amplitudes. Three parameters can be extracted: the distance necessary to unstick the nanotube from the surface and two spring constants corresponding to tube compression and to the elastic force required to overcome the adhesion force

  12. Oxidant-Dependent Thermoelectric Properties of Undoped ZnO Films by Atomic Layer Deposition

    KAUST Repository

    Kim, Hyunho

    2017-02-27

    Extraordinary oxidant-dependent changes in the thermoelectric properties of undoped ZnO thin films deposited by atomic layer deposition (ALD) have been observed. Specifically, deionized water and ozone oxidants are used in the growth of ZnO by ALD using diethylzinc as a zinc precursor. No substitutional atoms have been added to the ZnO films. By using ozone as an oxidant instead of water, a thermoelectric power factor (σS) of 5.76 × 10 W m K is obtained at 705 K for undoped ZnO films. In contrast, the maximum power factor for the water-based ZnO film is only 2.89 × 10 W m K at 746 K. Materials analysis results indicate that the oxygen vacancy levels in the water- and ozone-grown ZnO films are essentially the same, but the difference comes from Zn-related defects present in the ZnO films. The data suggest that the strong oxidant effect on thermoelectric performance can be explained by a mechanism involving point defect-induced differences in carrier concentration between these two oxides and a self-compensation effect in water-based ZnO due to the competitive formations of both oxygen and zinc vacancies. This strong oxidant effect on the thermoelectric properties of undoped ZnO films provides a pathway to improve the thermoelectric performance of this important material.

  13. Exact classical scaling formalism for nonreactive processes

    International Nuclear Information System (INIS)

    DePristo, A.E.

    1981-01-01

    A general nonreactive collision system is considered with internal molecular variables (p, r) and/or (I, theta) of arbitrary dimensions and relative translational variables (P, R) of three or less dimensions. We derive an exact classical scaling formalism which relates the collisional change in any function of molecular variables directly to the initial values of these variables. The collision dynamics is then described by an explicit function of the initial point in the internal molecular phase space, for a fixed point in the relative translational phase space. In other words, the systematic variation of the internal molecular properties (e.g., actions and average internal kinetic energies) is given as a function of the initial internal action-angle variables. A simple three term approximation to the exact formalism is derived, the natural variables of which are the internal action I and internal linear momenta p. For the final average internal kinetic energies T, the result is T-T/sup( 0 ) = α+βp/sup( 0 )+γI/sup( 0 ), where the superscripted ''0'' indicates the initial value. The parameters α, β, and γ in this scaling theory are directly related to the moments of the change in average internal kinetic energy. Utilizing a very limited number of input moments generated from classical trajectory calculations, the scaling can be used to predict the entire distribution of final internal variables as a function of initial internal actions and linear momenta. Initial examples for atom--collinear harmonic oscillator collision systems are presented in detail, with the scaling predictions (e.g., moments and quasiclassical histogram transition probabilities) being generally very good to excellent quantitatively

  14. Enhanced Electromagnetic and Chemical/Biological Sensing. Properties of Atomic Cluster-Derived Materials

    National Research Council Canada - National Science Library

    Schatz, George

    2003-01-01

    The Center for Atomic Clusters-derived Materials performed a broad range of research concerned with synthesizing, characterizing and utilizing atomic and molecular clusters, nanoparticles and nanomaterial...

  15. Dependence of atomic oxygen resistance and the tribological properties on microstructures of WS2 films

    International Nuclear Information System (INIS)

    Xu, Shusheng; Gao, Xiaoming; Hu, Ming; Sun, Jiayi; Jiang, Dong; Wang, Desheng; Zhou, Feng; Weng, Lijun; Liu, Weimin

    2014-01-01

    Graphical abstract: - Highlights: • Pure WS 2 and WS 2 -Al composite films with different structures were prepared. • The compactness of WS 2 film was significantly improved due to incorporation of Al. • Different mechanisms of atomic oxygen resistance of both the films were discussed. • Films before and after AO irradiation kept the unchanged tribological properties. • The composite films showed much better wear resistance than pure WS 2 film. - Abstract: To study the anti-oxidation mechanism of WS 2 films, the pure WS 2 , and Al doped WS 2 composite films were prepared via radio frequency sputtering and the atomic oxygen (AO) irradiation tests were conducted using a ground AO simulation facility. The tribological properties of both films before and after AO irradiation were evaluated using vacuum ball-on-disk tribo-tester. The incorporation of a small fraction of Al dopant resulted in microstructure change from loose columnar platelet with significant porosity for pure WS 2 film to very dense structure. In pure WS 2 film, WS 2 exists as crystalline phase with edge-plane preferential orientation, but nanocrystalline and amorphous phase coexists for the WS 2 -Al composite film. Even if large amount of AO transported into the interior through the longitudinal pores, the pure film showed good AO irradiation resistance owing to the basal plane of WS 2 crystal exhibiting much higher anti-oxidation capacity than the edge-plane. The composite film also had excellent AO irradiation resistance due to the formation of effective thinner WO 3 cladding layer in the sub-surface layer. Tribological results revealed that the composite films showed a significantly improved wear resistance, in comparison to the pure WS 2 film. Besides, due to the effective AO resistance, the tribological properties of WS 2 films remained almost unchanged before and after AO irradiation

  16. Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

    Science.gov (United States)

    Piriz, Sebastián; Fernández-Werner, Luciana; Pardo, Helena; Jasen, Paula; Faccio, Ricardo; Mombrú, Álvaro W

    2017-08-16

    In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E 2D , which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E > E > E for all the analyzed ZGNRs.

  17. Time measurement - technical importance of most exact clocks

    International Nuclear Information System (INIS)

    Goebel, E.O.; Riehle, F.

    2004-01-01

    The exactness of the best atomic clocks currently shows a temporal variation of 1 second in 30 million years. This means that we have reached the point of the most exact frequency and time measurement ever. In the past, there was a trend towards increasing the exactness in an increasingly fast sequence. Will this trend continue? And who will profit from it? This article is meant to give answers to these questions. This is done by presenting first the level reached currently with the best atomic clocks and describing the research activities running worldwide with the aim of achieving even more exact clocks. In the second part, we present examples of various areas of technical subjects and research in which the most exact clocks are being applied presently and even more exact ones will be needed in the future [de

  18. 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

  19. Atomic-level structure and structure-property relationship in metallic glass

    Science.gov (United States)

    Cheng, Yongqiang

    One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

  20. Optical properties and band structure of atomically thin MoS2

    Science.gov (United States)

    Shan, Jie; Mak, Kin Fai; Lee, Changgu; Hone, James; Heinz, Tony

    2010-03-01

    Atomically thin layers of materials can be expected to exhibit distinct electronic structure and novel properties compared to their bulk counterparts. Layered compounds, for which stable atomically thin samples can be produced, are ideal candidates for such studies. Graphene, a monolayer slice of the graphite crystal, is an illustrative example of both the stability and of the interest and importance of such materials. Here we report a study of thin layers of MoS2, a hexagonal layered bulk semiconductor with an indirect band gap of 1.3 eV. MoS2 samples with layer thickness N down to a monolayer were obtained by mechanical exfoliation. We observed an enhancement of the luminescence quantum yield by more than a factor of 100 in monolayer MoS2 compared to the bulk material. The combination of absorption, photoluminescence, and photoconductivity measurements indicates that a transition to a direct-gap material occurs in the limit of the single MoS2 layer. This result is supported by an earlier first-principles calculation [J. Phys. Chem. C 2007, 111, 16192]. Further, by varying the thickness of the samples, we were able to probe the evolution of the electronic structure for N = 1 -- 6 layers.

  1. Effect of Mo/B atomic ratio on the properties of Mo2NiB2-based cermets

    International Nuclear Information System (INIS)

    Xie, Lang; Li, XiaoBo; Zhang, Dan; Yi, Li; Gao, XiaoQing; Xiangtan Univ.

    2015-01-01

    Using three elementary substances, Mo, Ni, and amorphous B as raw materials, four series of Mo 2 NiB 2 -based cermets with the Mo/B atomic ratio ranging from 0.9 to 1.2 were successfully prepared via reaction sintering. The effect of Mo/B atomic ratio on the microstructure and properties was studied for the cermets. The results indicate that there is a strong correlation between the Mo/B atomic ratio and properties. The transverse rupture strength of the cermets increases with an increase in Mo/B ratio and shows a maximum value of 1 872 MPa at an Mo/B atomic ratio of 1.1 and then decreases with increasing Mo/B atomic ratio. The hardness and the corrosion resistance of the cermets increase monotonically with an increase in Mo/B atomic ratio. In Mo-rich cermets with an atomic ratio of Mo/B above 1.1, a small amount Ni-Mo intermetallic compound is found precipitated at the interface of Mo 2 NiB 2 grains.

  2. Atomic Force Microscopy Investigation of Morphological and Nanomechanical Properties of Pseudomonas aeruginosa Cells

    DEFF Research Database (Denmark)

    Mortensen, Ninell Pollas

    2008-01-01

    changes in the fraction of individual bacteria and bacteria undergoing proliferation, and decrease of cell length of mother and daughter cells. The results indicated that colistin arrested the bacterial growth just after septum formation. Furthermore did the morphology change from a smooth bacterial......Atomic Force Microscopy (AFM) is unique in the aspect of studying living biological sample under physiological conditions. AFM was invented in 1986 by Binnig and Gerber and began in the early 1990’s to be implemented in life science. AFM can give a detailed three dimensional image of an intact cell......, but also be used to examine the nanomechanical properties on single cell level. These qualities make AFM a powerful tool in biology and can be used to examine both morphological and nanomechanical response to various liquids environments, such as osmotic pressure, but also the effects of e.g. antibiotic...

  3. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

    Directory of Open Access Journals (Sweden)

    Alberto Milani

    2015-02-01

    Full Text Available Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs can be arranged in two possible structures: a sequence of double bonds (cumulenes, resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes, expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms and the type of termination (e.g., atom, molecular group or nanostructure. Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length. Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds.

  4. Exactly soluble matrix models

    International Nuclear Information System (INIS)

    Raju Viswanathan, R.

    1991-09-01

    We study examples of one dimensional matrix models whose potentials possess an energy spectrum that can be explicitly determined. This allows for an exact solution in the continuum limit. Specifically, step-like potentials and the Morse potential are considered. The step-like potentials show no scaling behaviour and the Morse potential (which corresponds to a γ = -1 model) has the interesting feature that there are no quantum corrections to the scaling behaviour in the continuum limit. (author). 5 refs

  5. Exact Relativistic `Antigravity' Propulsion

    Science.gov (United States)

    Felber, Franklin S.

    2006-01-01

    The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.

  6. Exact approaches for scaffolding

    OpenAIRE

    Weller, Mathias; Chateau, Annie; Giroudeau, Rodolphe

    2015-01-01

    This paper presents new structural and algorithmic results around the scaffolding problem, which occurs prominently in next generation sequencing. The problem can be formalized as an optimization problem on a special graph, the "scaffold graph". We prove that the problem is polynomial if this graph is a tree by providing a dynamic programming algorithm for this case. This algorithm serves as a basis to deduce an exact algorithm for general graphs using a tree decomposition of the input. We ex...

  7. 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.

  8. 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.

  9. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  10. Prepotential approach to exact and quasi-exact solvabilities

    International Nuclear Information System (INIS)

    Ho, C.-L.

    2008-01-01

    Exact and quasi-exact solvabilities of the one-dimensional Schroedinger equation are discussed from a unified viewpoint based on the prepotential together with Bethe ansatz equations. This is a constructive approach which gives the potential as well as the eigenfunctions and eigenvalues simultaneously. The novel feature of the present work is the realization that both exact and quasi-exact solvabilities can be solely classified by two integers, the degrees of two polynomials which determine the change of variable and the zeroth order prepotential. Most of the well-known exactly and quasi-exactly solvable models, and many new quasi-exactly solvable ones, can be generated by appropriately choosing the two polynomials. This approach can be easily extended to the constructions of exactly and quasi-exactly solvable Dirac, Pauli, and Fokker-Planck equations

  11. Magnetic and magnetocaloric properties of the exactly solvable mixed-spin Ising model on a decorated triangular lattice in a magnetic field

    Science.gov (United States)

    Gálisová, Lucia; Strečka, Jozef

    2018-05-01

    The ground state, zero-temperature magnetization process, critical behaviour and isothermal entropy change of the mixed-spin Ising model on a decorated triangular lattice in a magnetic field are exactly studied after performing the generalized decoration-iteration mapping transformation. It is shown that both the inverse and conventional magnetocaloric effect can be found near the absolute zero temperature. The former phenomenon can be found in a vicinity of the discontinuous phase transitions and their crossing points, while the latter one occurs in some paramagnetic phases due to a spin frustration to be present at zero magnetic field. The inverse magnetocaloric effect can also be detected slightly above continuous phase transitions following the power-law dependence | - ΔSisomin | ∝hn, where n depends basically on the ground-state spin ordering.

  12. Electrical anisotropy properties of ZnO nanorods analyzed by conductive atomic force microscopy

    International Nuclear Information System (INIS)

    Wu Yunfeng; Yu Naisen; Liu Dongping; He Yangyang; Liu Yuanda; Liang Hongwei; Du Guotong

    2013-01-01

    Highlights: ► The electrical properties of one individual lying ZnO nanorod were performed by C-AFM measurement. ► Inhomogeneous spatial current distribution was detected. ► Current was detected along the side facets while no current was detected in the top plane for ZnO nanorod. ► The side facets were more conductive than the top facets of ZnO nanorods. - Abstract: In this study, we have prepared ZnO nanorods on cracked GaN substrates using aqueous solution method. Unique electrical characterization of one individual lying ZnO nanorod is analyzed by conductive atomic force microscopy (C-AFM). Effect of anisotropy properties on the conductivity of a single nanorod has been investigated. The current maps of ZnO nanorods have been simultaneously recorded with the topography which is gained by AFM-contact mode. The C-AFM measurement present local current–voltage (I–V) characteristics of the side facets of one individual lying nanorod, however, no current is detected on the top facets of ZnO nanorods. Measurement results indicate that the side facets are more electrically active than the top facets of ZnO nanorods due to lower Schottky barrier height of the side facets.

  13. Microstructure and mechanical properties of air atomized aluminum powder consolidated via spark plasma sintering

    Energy Technology Data Exchange (ETDEWEB)

    Sweet, G.A. [Dalhousie University, Department of Process Engineering and Applied Science, 1360 Barrington Street, Halifax, Nova Scotia, Canada B3J 1Z1 (Canada); Brochu, M. [McGill University, Mining and Materials Engineering Department, 3610 University Street, Montreal, Quebec, Canada H3A 0C5 (Canada); Hexemer, R.L.; Donaldson, I.W. [GKN Sinter Metals LLC, 3300 University Drive, Auburn Hills 48326 (United States); Bishop, D.P., E-mail: Paul.Bishop@dal.ca [Dalhousie University, Department of Process Engineering and Applied Science, 1360 Barrington Street, Halifax, Nova Scotia, Canada B3J 1Z1 (Canada)

    2014-07-01

    Two air atomized aluminum powders, one of commercial purity and the other magnesium-doped (0.4 wt%), were processed by SPS and conventional PM means. An investigation of SPS processing parameters and their effect on sinter quality were investigated. A comparison with conventionally processed PM counterparts was also conducted. Applied pressure and ultimate processing temperature bore the greatest influence on processing, while heating rate and hold time showed a minor effect. Full density specimens were achieved for both powders under select processing conditions. To compliment this, large (80 mm) and small (20 mm) diameter samples were made to observe possible up-scaling effects, as well as tensile properties. Large samples were successfully processed, albeit with somewhat inferior densities to the smaller counterparts presumably due to the temperature inhomogeneity during processing. An investigation of tensile properties for SPS samples exhibited extensive ductility (∼30%) at high sintering temperatures, while lower temperature SPS samples as well as all PM processed samples exhibited a brittle nature. The measurement of residual oxygen and hydrogen contents showed a significant elimination of both species in SPS samples under certain processing parameters when compared to conventional PM equivalents.

  14. Aluminum oxide barrier coating on polyethersulfone substrate by atomic layer deposition for barrier property enhancement

    International Nuclear Information System (INIS)

    Kim, Hyun Gi; Kim, Sung Soo

    2011-01-01

    Aluminum oxide layers were deposited on flexible polyethersulfone (PES) substrates via plasma enhanced atomic layer deposition (PEALD) process using trimethylaluminum (TMA) and oxygen as precursor and reactant materials. Several process parameters in PEALD process were investigated in terms of refractive index and layer thickness. Number of process cycle increased the thickness and refractive index of the layer to enhance the barrier properties. Non-physisorbed TMA and unreacted oxygen were purged before and after the plasma reaction, respectively. Identical purge time was applied to TMA and oxygen and it was optimized for 10 s. Thinner and denser layer was formed as substrate temperature increased. However, the PES substrate could be deformed above 120 o C. Aluminum oxide layer formed on PES at optimized conditions have 11.8 nm of thickness and reduced water vapor transmission rate and oxygen transmission rate to below 4 x 10 -3 g/m 2 day and 4 x 10 -3 cm 3 /m 2 day, respectively. Polycarbonate and polyethylene naphthalate films were also tested at optimized conditions, and they also showed quite appreciable barrier properties to be used as plastic substrates.

  15. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  16. Magnetic properties of point defect interaction with impurity atoms in Fe-Cr alloys

    Science.gov (United States)

    Nguyen-Manh, D.; Lavrentiev, M. Yu.; Dudarev, S. L.

    2009-04-01

    An integrated ab initio and statistical Monte Carlo investigation has been recently carried out to model the thermodynamic and kinetic properties of Fe-Cr alloys. We found that the conventional Fe-Cr phase diagram is not adequate at low temperature region where the magnetic contribution to the free energy plays an important role in the prediction of an ordered Fe 15Cr phase and its negative enthalpy of formation. The origin of the anomalous thermodynamic and magnetic properties of Fe-Cr alloys can be understood using a tight-binding Stoner model combined with the charge neutrality condition. We investigate the environmental dependence of magnetic moment distributions for various self-interstitial atom dumbbells configurations using spin density maps found using density functional theory calculations. The mixed dumbbell Fe-Cr and Fe-Mn binding energies are found to be positive due to magnetic interactions. Finally, we discuss the relationship between the migration energy of vacancy in Fe-Cr alloys and magnetism at the saddle point configuration.

  17. Exact Lattice Supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Catterall, Simon; Kaplan, David B.; Unsal, Mithat

    2009-03-31

    We provide an introduction to recent lattice formulations of supersymmetric theories which are invariant under one or more real supersymmetries at nonzero lattice spacing. These include the especially interesting case of N = 4 SYM in four dimensions. We discuss approaches based both on twisted supersymmetry and orbifold-deconstruction techniques and show their equivalence in the case of gauge theories. The presence of an exact supersymmetry reduces and in some cases eliminates the need for fine tuning to achieve a continuum limit invariant under the full supersymmetry of the target theory. We discuss open problems.

  18. Finding optimal exact reducts

    KAUST Repository

    AbouEisha, Hassan M.

    2014-01-01

    The problem of attribute reduction is an important problem related to feature selection and knowledge discovery. The problem of finding reducts with minimum cardinality is NP-hard. This paper suggests a new algorithm for finding exact reducts with minimum cardinality. This algorithm transforms the initial table to a decision table of a special kind, apply a set of simplification steps to this table, and use a dynamic programming algorithm to finish the construction of an optimal reduct. I present results of computer experiments for a collection of decision tables from UCIML Repository. For many of the experimented tables, the simplification steps solved the problem.

  19. Antimicrobial properties of analgesic kyotorphin peptides unraveled through atomic force microscopy

    International Nuclear Information System (INIS)

    Ribeiro, Marta M.B.; Franquelim, Henri G.; Torcato, Inês M.; Ramu, Vasanthakumar G.; Heras, Montserrat; Bardaji, Eduard R.; Castanho, Miguel A.R.B.

    2012-01-01

    Highlights: ► New kyotorphin derivatives have antimicrobial properties against S. aureus. ► Atomic force microscopy show membrane disturbing effects of KTP–NH 2 and IbKTP–NH 2 . ► None of the KTP derivatives are hemolytic. ► The minimal peptidic sequence with antimicrobial activity is Tyr-Arg, if amidated. -- Abstract: Antimicrobial peptides (AMPs) are promising candidates as alternatives to conventional antibiotics for the treatment of resistant pathogens. In the last decades, new AMPs have been found from the cleavage of intact proteins with no antibacterial activity themselves. Bovine hemoglobin hydrolysis, for instance, results in AMPs and the minimal antimicrobial peptide sequence was defined as Tyr-Arg plus a positively charged amino acid residue. The Tyr-Arg dipeptide alone, known as kyotorphin (KTP), is an endogenous analgesic neuropeptide but has no antimicrobial activity itself. In previous studies new KTP derivatives combining C-terminal amidation and Ibuprofen (Ib) – KTP–NH 2 , IbKTP, IbKTP–NH 2 – were designed in order to improve KTP brain targeting. Those modifications succeeded in enhancing peptide-cell membrane affinity towards fluid anionic lipids and higher analgesic activity after systemic injection resulted therefrom. Here, we investigated if this affinity for anionic lipid membranes also translates into antimicrobial activity because bacteria have anionic membranes. Atomic force microscopy revealed that KTP derivatives perturbed Staphylococcus aureus membrane structure by inducing membrane blebbing, disruption and lysis. In addition, these peptides bind to red blood cells but are non-hemolytic. From the KTP derivatives tested, amidated KTP proves to be the most active antibacterial agent. The combination of analgesia and antibacterial activities with absence of toxicity is highly appealing from the clinical point of view and broadens the therapeutic potential and application of kyotorphin peptides.

  20. Antimicrobial properties of analgesic kyotorphin peptides unraveled through atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, Marta M.B.; Franquelim, Henri G.; Torcato, Ines M. [Instituto de Medicina Molecular, Faculdade de Medicina de Lisboa, Av. Professor Egas Moniz, 1649-028 Lisboa (Portugal); Ramu, Vasanthakumar G.; Heras, Montserrat; Bardaji, Eduard R. [Laboratori d' Innovacio en Processos i Productes de Sintesi Organica (LIPPSO), Departament de Quimica, Universitat de Girona, Campus Montilivi, 17071 Girona (Spain); Castanho, Miguel A.R.B., E-mail: macastanho@fm.ul.pt [Instituto de Medicina Molecular, Faculdade de Medicina de Lisboa, Av. Professor Egas Moniz, 1649-028 Lisboa (Portugal)

    2012-04-13

    Highlights: Black-Right-Pointing-Pointer New kyotorphin derivatives have antimicrobial properties against S. aureus. Black-Right-Pointing-Pointer Atomic force microscopy show membrane disturbing effects of KTP-NH{sub 2} and IbKTP-NH{sub 2}. Black-Right-Pointing-Pointer None of the KTP derivatives are hemolytic. Black-Right-Pointing-Pointer The minimal peptidic sequence with antimicrobial activity is Tyr-Arg, if amidated. -- Abstract: Antimicrobial peptides (AMPs) are promising candidates as alternatives to conventional antibiotics for the treatment of resistant pathogens. In the last decades, new AMPs have been found from the cleavage of intact proteins with no antibacterial activity themselves. Bovine hemoglobin hydrolysis, for instance, results in AMPs and the minimal antimicrobial peptide sequence was defined as Tyr-Arg plus a positively charged amino acid residue. The Tyr-Arg dipeptide alone, known as kyotorphin (KTP), is an endogenous analgesic neuropeptide but has no antimicrobial activity itself. In previous studies new KTP derivatives combining C-terminal amidation and Ibuprofen (Ib) - KTP-NH{sub 2}, IbKTP, IbKTP-NH{sub 2} - were designed in order to improve KTP brain targeting. Those modifications succeeded in enhancing peptide-cell membrane affinity towards fluid anionic lipids and higher analgesic activity after systemic injection resulted therefrom. Here, we investigated if this affinity for anionic lipid membranes also translates into antimicrobial activity because bacteria have anionic membranes. Atomic force microscopy revealed that KTP derivatives perturbed Staphylococcus aureus membrane structure by inducing membrane blebbing, disruption and lysis. In addition, these peptides bind to red blood cells but are non-hemolytic. From the KTP derivatives tested, amidated KTP proves to be the most active antibacterial agent. The combination of analgesia and antibacterial activities with absence of toxicity is highly appealing from the clinical point of view

  1. Water movement through plant roots - exact solutions of the water flow equation in roots with linear or exponential piecewise hydraulic properties

    Science.gov (United States)

    Meunier, Félicien; Couvreur, Valentin; Draye, Xavier; Zarebanadkouki, Mohsen; Vanderborght, Jan; Javaux, Mathieu

    2017-12-01

    In 1978, Landsberg and Fowkes presented a solution of the water flow equation inside a root with uniform hydraulic properties. These properties are root radial conductivity and axial conductance, which control, respectively, the radial water flow between the root surface and xylem and the axial flow within the xylem. From the solution for the xylem water potential, functions that describe the radial and axial flow along the root axis were derived. These solutions can also be used to derive root macroscopic parameters that are potential input parameters of hydrological and crop models. In this paper, novel analytical solutions of the water flow equation are developed for roots whose hydraulic properties vary along their axis, which is the case for most plants. We derived solutions for single roots with linear or exponential variations of hydraulic properties with distance to root tip. These solutions were subsequently combined to construct single roots with complex hydraulic property profiles. The analytical solutions allow one to verify numerical solutions and to get a generalization of the hydric behaviour with the main influencing parameters of the solutions. The resulting flow distributions in heterogeneous roots differed from those in uniform roots and simulations led to more regular, less abrupt variations of xylem suction or radial flux along root axes. The model could successfully be applied to maize effective root conductance measurements to derive radial and axial hydraulic properties. We also show that very contrasted root water uptake patterns arise when using either uniform or heterogeneous root hydraulic properties in a soil-root model. The optimal root radius that maximizes water uptake under a carbon cost constraint was also studied. The optimal radius was shown to be highly dependent on the root hydraulic properties and close to observed properties in maize roots. We finally used the obtained functions for evaluating the impact of root maturation

  2. Water movement through plant roots – exact solutions of the water flow equation in roots with linear or exponential piecewise hydraulic properties

    Directory of Open Access Journals (Sweden)

    F. Meunier

    2017-12-01

    Full Text Available In 1978, Landsberg and Fowkes presented a solution of the water flow equation inside a root with uniform hydraulic properties. These properties are root radial conductivity and axial conductance, which control, respectively, the radial water flow between the root surface and xylem and the axial flow within the xylem. From the solution for the xylem water potential, functions that describe the radial and axial flow along the root axis were derived. These solutions can also be used to derive root macroscopic parameters that are potential input parameters of hydrological and crop models. In this paper, novel analytical solutions of the water flow equation are developed for roots whose hydraulic properties vary along their axis, which is the case for most plants. We derived solutions for single roots with linear or exponential variations of hydraulic properties with distance to root tip. These solutions were subsequently combined to construct single roots with complex hydraulic property profiles. The analytical solutions allow one to verify numerical solutions and to get a generalization of the hydric behaviour with the main influencing parameters of the solutions. The resulting flow distributions in heterogeneous roots differed from those in uniform roots and simulations led to more regular, less abrupt variations of xylem suction or radial flux along root axes. The model could successfully be applied to maize effective root conductance measurements to derive radial and axial hydraulic properties. We also show that very contrasted root water uptake patterns arise when using either uniform or heterogeneous root hydraulic properties in a soil–root model. The optimal root radius that maximizes water uptake under a carbon cost constraint was also studied. The optimal radius was shown to be highly dependent on the root hydraulic properties and close to observed properties in maize roots. We finally used the obtained functions for evaluating the impact

  3. Dressed molecules in resonantly interacting ultracold atomic Fermi gases

    NARCIS (Netherlands)

    Falco, G.M.; Stoof, H.T.C.

    2007-01-01

    We present a detailed analysis of the two-channel atom-molecule effective Hamiltonian for an ultracold two-component homogeneous Fermi gas interacting near a Feshbach resonance. We particularly focus on the two-body and many-body properties of the dressed molecules in such a gas. An exact result

  4. High Resolution Thermometry for EXACT

    Science.gov (United States)

    Panek, J. S.; Nash, A. E.; Larson, M.; Mulders, N.

    2000-01-01

    High Resolution Thermometers (HRTs) based on SQUID detection of the magnetization of a paramagnetic salt or a metal alloy has been commonly used for sub-nano Kelvin temperature resolution in low temperature physics experiments. The main applications to date have been for temperature ranges near the lambda point of He-4 (2.177 K). These thermometers made use of materials such as Cu(NH4)2Br4 *2H2O, GdCl3, or PdFe. None of these materials are suitable for EXACT, which will explore the region of the He-3/He-4 tricritical point at 0.87 K. The experiment requirements and properties of several candidate paramagnetic materials will be presented, as well as preliminary test results.

  5. Emergent electromechanical coupling of electrets and some exact relations — The effective properties of soft materials with embedded external charges and dipoles

    Science.gov (United States)

    Liu, Liping; Sharma, Pradeep

    2018-03-01

    -independent exact results in the theory of composites. We succeed in establishing several such relations in the context of electrets.

  6. Atomic layer deposition on polymer based flexible packaging materials: Growth characteristics and diffusion barrier properties

    International Nuclear Information System (INIS)

    Kaeaeriaeinen, Tommi O.; Maydannik, Philipp; Cameron, David C.; Lahtinen, Kimmo; Johansson, Petri; Kuusipalo, Jurkka

    2011-01-01

    One of the most promising areas for the industrial application of atomic layer deposition (ALD) is for gas barrier layers on polymers. In this work, a packaging material system with improved diffusion barrier properties has been developed and studied by applying ALD on flexible polymer based packaging materials. Nanometer scale metal oxide films have been applied to polymer-coated papers and their diffusion barrier properties have been studied by means of water vapor and oxygen transmission rates. The materials for the study were constructed in two stages: the paper was firstly extrusion coated with polymer film, which was then followed by the ALD deposition of oxide layer. The polymers used as extrusion coatings were polypropylene, low and high density polyethylene, polylactide and polyethylene terephthalate. Water vapor transmission rates (WVTRs) were measured according to method SCAN-P 22:68 and oxygen transmission rates (O 2 TRs) according to a standard ASTM D 3985. According to the results a 10 nm oxide layer already decreased the oxygen transmission by a factor of 10 compared to uncoated material. WVTR with 40 nm ALD layer was better than the level currently required for most common dry flexible packaging applications. When the oxide layer thickness was increased to 100 nm and above, the measured WVTRs were limited by the measurement set up. Using an ALD layer allowed the polymer thickness on flexible packaging materials to be reduced. Once the ALD layer was 40 nm thick, WVTRs and O 2 TRs were no longer dependent on polymer layer thickness. Thus, nanometer scale ALD oxide layers have shown their feasibility as high quality diffusion barriers on flexible packaging materials.

  7. Atomic layer deposition on polymer based flexible packaging materials: Growth characteristics and diffusion barrier properties

    Energy Technology Data Exchange (ETDEWEB)

    Kaeaeriaeinen, Tommi O., E-mail: tommi.kaariainen@lut.f [ASTRaL, Lappeenranta University of Technology, Prikaatinkatu 3 E, 50100 Mikkeli (Finland); Maydannik, Philipp, E-mail: philipp.maydannik@lut.f [ASTRaL, Lappeenranta University of Technology, Prikaatinkatu 3 E, 50100 Mikkeli (Finland); Cameron, David C., E-mail: david.cameron@lut.f [ASTRaL, Lappeenranta University of Technology, Prikaatinkatu 3 E, 50100 Mikkeli (Finland); Lahtinen, Kimmo, E-mail: kimmo.lahtinen@tut.f [Tampere University of Technology, Paper Converting and Packaging Technology, P.O. Box 541, 33101 Tampere (Finland); Johansson, Petri, E-mail: petri.johansson@tut.f [Tampere University of Technology, Paper Converting and Packaging Technology, P.O. Box 541, 33101 Tampere (Finland); Kuusipalo, Jurkka, E-mail: jurkka.kuusipalo@tut.f [Tampere University of Technology, Paper Converting and Packaging Technology, P.O. Box 541, 33101 Tampere (Finland)

    2011-03-01

    One of the most promising areas for the industrial application of atomic layer deposition (ALD) is for gas barrier layers on polymers. In this work, a packaging material system with improved diffusion barrier properties has been developed and studied by applying ALD on flexible polymer based packaging materials. Nanometer scale metal oxide films have been applied to polymer-coated papers and their diffusion barrier properties have been studied by means of water vapor and oxygen transmission rates. The materials for the study were constructed in two stages: the paper was firstly extrusion coated with polymer film, which was then followed by the ALD deposition of oxide layer. The polymers used as extrusion coatings were polypropylene, low and high density polyethylene, polylactide and polyethylene terephthalate. Water vapor transmission rates (WVTRs) were measured according to method SCAN-P 22:68 and oxygen transmission rates (O{sub 2}TRs) according to a standard ASTM D 3985. According to the results a 10 nm oxide layer already decreased the oxygen transmission by a factor of 10 compared to uncoated material. WVTR with 40 nm ALD layer was better than the level currently required for most common dry flexible packaging applications. When the oxide layer thickness was increased to 100 nm and above, the measured WVTRs were limited by the measurement set up. Using an ALD layer allowed the polymer thickness on flexible packaging materials to be reduced. Once the ALD layer was 40 nm thick, WVTRs and O{sub 2}TRs were no longer dependent on polymer layer thickness. Thus, nanometer scale ALD oxide layers have shown their feasibility as high quality diffusion barriers on flexible packaging materials.

  8. Galvanomagnetic properties of atomic-disordered Sr2RuO4 single crystals

    International Nuclear Information System (INIS)

    Kar'kin, A.E.; Naumov, S.V.; Goshchitskij, V.N.; Balbashov, A.M.

    2005-01-01

    The effect of neutron-bombardment-induced atomic disorder on the galvanomagnetic properties of Sr 2 RuO 4 single crystals has been experimentally studied in a broad range of temperatures (1.7-380 K) and magnetic fields (up to 13.6 T). The disorder leads to the appearance of negative temperature coefficients for both the in-plane electric resistivity (ρ a ) and that along the c axis (ρ c ), as well as the negative magnetoresistance Δρ, which is strongly anisotropic to the magnetic field orientation (H || a and H || c), with the easy magnetization direction along the c axis and a weak dependence on the probing current direction in the low-temperature region. The experimental ρ a (T) and ρ c (T) curves obtained for the initial and radiation-disordered samples can be described in the framework of a theoretical model with two conductivity channels. The first channel corresponds to the charge carriers with increased effective masses and predominantly electron-electron scattering, the second channel corresponds to the charge carriers with lower effective masses exhibiting magnetic scattering at low temperatures [ru

  9. Sampling and analysis plan for the former Atomic Energy Commission bus lot property

    International Nuclear Information System (INIS)

    Nielson, R.R.

    1998-07-01

    This sampling and analysis plan (SAP) presents the rationale and strategy for the sampling and analysis activities proposed in support of an initial investigation of the former Atomic Energy Commission (AEC) bus lot property currently owned by Battelle Memorial Institute. The purpose of the proposed sampling and analysis activity is to investigate the potential for contamination above established action levels. The SAP will provide defensible data of sufficient quality and quantity to support recommendations of whether any further action within the study area is warranted. To assist in preparing sampling plans and reports, the Washington State Department of Ecology (Ecology) has published Guidance on Sampling and Data Analysis Methods. To specifically address sampling plans for petroleum-contaminated sites, Ecology has also published Guidance for Remediation of Petroleum Contaminated Sites. Both documents were used as guidance in preparing this plan. In 1992, a soil sample was taken within the current study area as part of a project to remove two underground storage tanks (USTs) at Battelle's Sixth Street Warehouse Petroleum Dispensing Station (Section 1.3). The results showed that the sample contained elevated levels of total petroleum hydrocarbons (TPH) in the heavy distillate range. This current study was initiated in part as a result of that discovery. The following topics are considered: the historical background of the site, current site conditions, previous investigations performed at the site, an evaluation based on the available data, and the contaminants of potential concern (COPC)

  10. Atomically flat superconducting nanofilms: multiband properties and mean-field theory

    Science.gov (United States)

    Shanenko, A. A.; Aguiar, J. Albino; Vagov, A.; Croitoru, M. D.; Milošević, M. V.

    2015-05-01

    Recent progress in materials synthesis enabled fabrication of superconducting atomically flat single-crystalline metallic nanofilms with thicknesses down to a few monolayers. Interest in such nano-thin systems is attracted by the dimensional 3D-2D crossover in their coherent properties which occurs with decreasing the film thickness. The first fundamental aspect of this crossover is dictated by the Mermin-Wagner-Hohenberg theorem and concerns frustration of the long-range order due to superconductive fluctuations and the possibility to track its impact with an unprecedented level of control. The second important aspect is related to the Fabri-Pérot modes of the electronic motion strongly bound in the direction perpendicular to the nanofilm. The formation of such modes results in a pronounced multiband structure that changes with the nanofilm thickness and affects both the mean-field behavior and superconductive fluctuations. Though the subject is very rich in physics, it is scarcely investigated to date. The main obstacle is that there are no manageable models to study a complex magnetic response in this case. Full microscopic consideration is rather time consuming, if practicable at all, while the standard Ginzburg-Landau theory is not applicable. In the present work we review the main achievements in the subject to date, and construct and justify an efficient multiband mean-field formalism which allows for numerical and even analytical treatment of nano-thin superconductors in applied magnetic fields.

  11. Atomically flat superconducting nanofilms: multiband properties and mean-field theory

    International Nuclear Information System (INIS)

    Shanenko, A A; Aguiar, J Albino; Vagov, A; Croitoru, M D; Milošević, M V

    2015-01-01

    Recent progress in materials synthesis enabled fabrication of superconducting atomically flat single-crystalline metallic nanofilms with thicknesses down to a few monolayers. Interest in such nano-thin systems is attracted by the dimensional 3D–2D crossover in their coherent properties which occurs with decreasing the film thickness. The first fundamental aspect of this crossover is dictated by the Mermin–Wagner–Hohenberg theorem and concerns frustration of the long-range order due to superconductive fluctuations and the possibility to track its impact with an unprecedented level of control. The second important aspect is related to the Fabri–Pérot modes of the electronic motion strongly bound in the direction perpendicular to the nanofilm. The formation of such modes results in a pronounced multiband structure that changes with the nanofilm thickness and affects both the mean-field behavior and superconductive fluctuations. Though the subject is very rich in physics, it is scarcely investigated to date. The main obstacle is that there are no manageable models to study a complex magnetic response in this case. Full microscopic consideration is rather time consuming, if practicable at all, while the standard Ginzburg–Landau theory is not applicable. In the present work we review the main achievements in the subject to date, and construct and justify an efficient multiband mean-field formalism which allows for numerical and even analytical treatment of nano-thin superconductors in applied magnetic fields. (paper)

  12. Analysis and evaluation of atom level composition variation and property change due to materials irradiation damage

    International Nuclear Information System (INIS)

    Furuya, Kazuo; Takeguchi, Masaki; Mitsuishi, Kazuki; Song Menhi; Saito, Tetsuya

    2000-01-01

    This study aims at general elucidation of atom level composition variation due to radiation damage and property change accompanied with this under intending to stressing application of the in-situ analysis and evaluation apparatus on material radiation damage. Then, by using the electron energy loss spectroscopy (EELS) capable of showing a power in composition analysis at microscopic region, measurement of EELS on crystal structure change after heat treatment of Xe precipitation was carried out under parallel of its high resolution observation. As a result, a precipitation with less than 30 nm in diameter was observed on a specimen inserted at 473 K. Xe precipitates in crystalline state began to change at 623 K, to be perfectly gassy state at 773 K. In an energy filter image (EFI) using low loss of Xe, distribution of crystalline and non-crystalline Xe was observed. In EELS, peaks at 14.6 and 15.3 eV were observed in 300 and 773 K, respectively, which were thought to be plasmon. And, difference of peak position at the core loss was thought to reflex difference of Xe state at 300 and 773 K. (G.K.)

  13. Atomic transport properties in UO2 and mixed oxides (U,Pu)O2

    International Nuclear Information System (INIS)

    Matzke, H.

    1987-01-01

    Atomic diffusion processes in UO 2 and in the fast-breeder reactor fuel, (U,Pu)O 2 are reviewed. Emphasis is given to the slower-moving species, i.e. U and Pu. Self-diffusion, chemical diffusion, diffusion in a thermal gradient, enhancement of diffusion by radiation and fission and the operative diffusion mechanisms are discussed. The main parameter, besides the temperature, is the oxygen-to-metal ratio (O/M ratio) of the oxide. The experimental results are compared with recent calculations reported elsewhere in this volume. Also treated are effects of the possible lambda-transition at ca.2600 K in UO 2 on high-temperature kinetic processes. The present knowledge on the diffusion and mobility of fission products with emphasis on volatile and gaseous elements, and of other actinides with emphasis on their valence states are treated. Gaps in our knowledge are pointed out and the relevance of the available results for oxide fuel during reactor operation is discussed. Whereas much is known for the as-produced 'virgin' fuel, more results are urgently needed for oxides with higher burn-ups containing a few per cent fission products. Finally, technological applications of the diffusion results are treated. As an example, important savings in cost, energy and time in fuel sintering were recently achieved based on basic studies of diffusion properties of UO 2 . (author)

  14. Electronic and spectroscopic properties of early 3d metal atoms on a graphite surface

    Science.gov (United States)

    Rakotomahevitra, A.; Garreau, G.; Demangeat, C.; Parlebas, J. C.

    1995-07-01

    High-sensitivity magneto-optic Kerr effect experiments failed to detect manifestations of magnetism in epitaxial films of V on Ag(100) substrates. More recently V 3s XPS of freshly evaporated V clusters on graphite exhibited the appearance of a satellite structure which has then been interpreted by the effect of surface magnetic moments on V. It is the absence of unambiguous results on the electronic properties of early 3d supported metals that prompts us to examine the problem. Our purpose is twofold. In a first part, after a total energy calculation within a tight-binding method which yields the equilibrium position of a given adatom, we use the Hartree-Fock approximation to find out a possible magnetic solution of V (or Cr) upon graphite for a reasonable value of the exchange integral Jdd. In a second part the informations given by the density of states of the graphite surface as well as the additional states of the adsorbed atom are taken into account through a generalised impurity Anderson Hamiltonian which incorporates the various Coulomb and exchange interactions necessary to analyse the 3s XPS results.

  15. Ultraviolet optical properties of aluminum fluoride thin films deposited by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Hennessy, John, E-mail: john.j.hennessy@jpl.nasa.gov; Jewell, April D.; Balasubramanian, Kunjithapatham; Nikzad, Shouleh [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, California 91109 (United States)

    2016-01-15

    Aluminum fluoride (AlF{sub 3}) is a low refractive index material with promising optical applications for ultraviolet (UV) wavelengths. An atomic layer deposition process using trimethylaluminum and anhydrous hydrogen fluoride has been developed for the deposition of AlF{sub 3} at substrate temperatures between 100 and 200 °C. This low temperature process has resulted in thin films with UV-optical properties that have been characterized by ellipsometric and reflection/transmission measurements at wavelengths down to 200 nm. The optical loss for 93 nm thick films deposited at 100 °C was measured to be less than 0.2% from visible wavelengths down to 200 nm, and additional microstructural characterization demonstrates that the films are amorphous with moderate tensile stress of 42–105 MPa as deposited on silicon substrates. X-ray photoelectron spectroscopy analysis shows no signature of residual aluminum oxide components making these films good candidates for a variety of applications at even shorter UV wavelengths.

  16. Sampling and analysis plan for the former Atomic Energy Commission bus lot property

    Energy Technology Data Exchange (ETDEWEB)

    Nielson, R.R.

    1998-07-01

    This sampling and analysis plan (SAP) presents the rationale and strategy for the sampling and analysis activities proposed in support of an initial investigation of the former Atomic Energy Commission (AEC) bus lot property currently owned by Battelle Memorial Institute. The purpose of the proposed sampling and analysis activity is to investigate the potential for contamination above established action levels. The SAP will provide defensible data of sufficient quality and quantity to support recommendations of whether any further action within the study area is warranted. To assist in preparing sampling plans and reports, the Washington State Department of Ecology (Ecology) has published Guidance on Sampling and Data Analysis Methods. To specifically address sampling plans for petroleum-contaminated sites, Ecology has also published Guidance for Remediation of Petroleum Contaminated Sites. Both documents were used as guidance in preparing this plan. In 1992, a soil sample was taken within the current study area as part of a project to remove two underground storage tanks (USTs) at Battelle`s Sixth Street Warehouse Petroleum Dispensing Station (Section 1.3). The results showed that the sample contained elevated levels of total petroleum hydrocarbons (TPH) in the heavy distillate range. This current study was initiated in part as a result of that discovery. The following topics are considered: the historical background of the site, current site conditions, previous investigations performed at the site, an evaluation based on the available data, and the contaminants of potential concern (COPC).

  17. Nanomechanical properties of lithiated Si nanowires probed with atomic force microscopy

    International Nuclear Information System (INIS)

    Lee, Hyunsoo; Shin, Weonho; Choi, Jang Wook; Park, Jeong Young

    2012-01-01

    The nanomechanical properties of fully lithiated and pristine Si nanowires (NWs) deposited on a Si substrate were studied with atomic force microscopy (AFM). Si NWs were synthesized using the vapour-liquid-solid process on stainless-steel substrates using an Au catalyst. Fully lithiated Si NWs were obtained using the electrochemical method, followed by drop-casting on a Si substrate. The roughness of the Si NWs, which was derived from AFM images, is greater for the lithiated Si NWs than for the pristine Si NWs. Force spectroscopy was used to study the influence of lithiation on the tip-surface adhesion force. The lithiated Si NWs revealed a smaller tip-surface adhesion force than the Si substrate by a factor of two, while the adhesion force of the Si NWs is similar to that of the Si substrate. Young's modulus, obtained from the force-distance curve, also shows that the pristine Si NWs have a relatively higher value than the lithiated Si NWs due to the elastically soft and amorphous structures of the lithiated region. These results suggest that force spectroscopy can be used to probe the degree of lithiation at nanometer scale during the charging and discharging processes. (paper)

  18. Off-diagonal Bethe ansatz for exactly solvable models

    CERN Document Server

    Wang, Yupeng; Cao, Junpeng; Shi, Kangjie

    2015-01-01

    This book serves as an introduction of the off-diagonal Bethe Ansatz method, an analytic theory for the eigenvalue problem of quantum integrable models. It also presents some fundamental knowledge about quantum integrability and the algebraic Bethe Ansatz method. Based on the intrinsic properties of R-matrix and K-matrices, the book introduces a systematic method to construct operator identities of transfer matrix.  These identities allow one to establish the inhomogeneous T-Q relation formalism to obtain Bethe Ansatz equations and to retrieve corresponding eigenstates. Several longstanding models can thus be solved via this method since the lack of obvious reference states is made up. Both the exact results and the off-diagonal Bethe Ansatz method itself may have important applications in the fields of quantum field theory, low-dimensional condensed matter physics, statistical physics and cold atom systems.

  19. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

    Science.gov (United States)

    Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

    2018-06-01

    Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

  20. Novel Fe-based nanocrystalline powder cores with excellent magnetic properties produced using gas-atomized powder

    Science.gov (United States)

    Chang, Liang; Xie, Lei; Liu, Min; Li, Qiang; Dong, Yaqiang; Chang, Chuntao; Wang, Xin-Min; Inoue, Akihisa

    2018-04-01

    FeSiBPNbCu nanocrystalline powder cores (NPCs) with excellent magnetic properties were fabricated by cold-compaction of the gas-atomized amorphous powder. Upon annealing at the optimum temperature, the NPCs showed excellent magnetic properties, including high initial permeability of 88, high frequency stability up to 1 MHz with a constant value of 85, low core loss of 265 mW/cm3 at 100 kHz for Bm = 0.05 T, and superior DC-bias permeability of 60% at a bias field of 100 Oe. The excellent magnetic properties of the present NPCs could be attributed to the ultrafine α-Fe(Si) phase precipitated in the amorphous matrix and the use of gas-atomized powder coated with a uniform insulation layer.

  1. Role of Self-Interstitial Atoms on the High Temperature Properties of Metals

    International Nuclear Information System (INIS)

    Nordlund, K.; Averback, R.S.

    1998-01-01

    Equilibrium concentrations of self-interstitial atoms and divacancies have been determined in Cu by molecular dynamics computer simulations using embedded atom potentials. Near the melting temperature these concentrations are both ∼10 -6 . Owing to the higher mobility of the interstitial atoms, however, they contribute more to diffusion. In perfect, or pulse-heated crystals, spontaneous Frenkel pair production results in even higher interstitial concentrations. copyright 1998 The American Physical Society

  2. Probing the mechanical properties of TNF-α stimulated endothelial cell with atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Sei-Young Lee

    2011-01-01

    Full Text Available Sei-Young Lee1,2, Ana-Maria Zaske3, Tommaso Novellino1,4*, Delia Danila3, Mauro Ferrari1,5*, Jodie Conyers3, Paolo Decuzzi1,6*1Department of Nanomedicine and Biomedical Engineering, The University of Texas Medical School at Houston, Houston, TX, USA; 2Department of Mechanical Engineering, The University of Texas at Austin, Austin, TX, USA; 3CeTIR – Center for Translational Injury Research, The University of Texas Health Science Center at Houston, Houston, TX, USA; 4Department of Biomedical Engineering, Biomedical Campus University of Rome, Italy; 5MD Anderson Cancer Center, Houston, TX, USA; 6BioNEM – Center of Bio-Nanotechnology and Engineering for Medicine, University of Magna Graecia, Catanzaro, Italy; *Currently at Department of Nanomedicine and Biomedical Engineering, The Methodist Hospital Research Institute, Houston, TX, USAAbstract: TNF-α (tumor necrosis factor-α is a potent pro-inflammatory cytokine that regulates the permeability of blood and lymphatic vessels. The plasma concentration of TNF-α is elevated (> 1 pg/mL in several pathologies, including rheumatoid arthritis, atherosclerosis, cancer, pre-eclampsia; in obese individuals; and in trauma patients. To test whether circulating TNF-α could induce similar alterations in different districts along the vascular system, three endothelial cell lines, namely HUVEC, HPMEC, and HCAEC, were characterized in terms of 1 mechanical properties, employing atomic force microscopy; 2 cytoskeletal organization, through fluorescence microscopy; and 3 membrane overexpression of adhesion molecules, employing ELISA and immunostaining. Upon stimulation with TNF-α (10 ng/mL for 20 h, for all three endothelial cells, the mechanical stiffness increased by about 50% with a mean apparent elastic modulus of E ~5 ± 0.5 kPa (~3.3 ± 0.35 kPa for the control cells; the density of F-actin filaments increased in the apical and median planes; and the ICAM-1 receptors were overexpressed compared with

  3. Exactly and quasi-exactly solvable 'discrete' quantum mechanics.

    Science.gov (United States)

    Sasaki, Ryu

    2011-03-28

    A brief introduction to discrete quantum mechanics is given together with the main results on various exactly solvable systems. Namely, the intertwining relations, shape invariance, Heisenberg operator solutions, annihilation/creation operators and dynamical symmetry algebras, including the q-oscillator algebra and the Askey-Wilson algebra. A simple recipe to construct exactly and quasi-exactly solvable (QES) Hamiltonians in one-dimensional 'discrete' quantum mechanics is presented. It reproduces all the known Hamiltonians whose eigenfunctions consist of the Askey scheme of hypergeometric orthogonal polynomials of a continuous or a discrete variable. Several new exactly and QES Hamiltonians are constructed. The sinusoidal coordinate plays an essential role.

  4. Resonance properties of a three-level atom with quantized field modes

    International Nuclear Information System (INIS)

    Yoo, H.I.

    1984-01-01

    A system of one three-level atom and one or two quantized electro-magnetic field modes coupled to each other by the dipole interaction, with the rotating wave approximation is studied. All three atomic configurations, i.e., cascade Lambda- and V-types, are treated simultaneously. The system is treated as closed, i.e., no interaction with the external radiation field modes, to reveal the internal structures and symmetries in the system. The general dynamics of the system are investigated under several distinct initial conditions and their similarities and differences with the dynamics of the Jaynes-Cummings model are revealed. Also investigated is the possibility of so-called coherent trapping of the atom in the quantized field modes in a resonator. An atomic state of coherent trapping exists only for limited cases, and it generally requires the field to be in some special states, depending on the system. The discussion of coherent trapping is extended into a system of M identical three-level atoms. The stability of a coherent-trapping state when fluorescence can take place is discussed. The distinction between a system with resonator field modes and one with ideal laser modes is made clear, and the atomic relaxation to the coherent-trapping atomic state when a Lambda-type atom is irradiated by two ideal laser beams is studied. The experimental prospects to observe the collapse-revival phenomena in the atomic occupation probabilities, which is characteristic of a system with quantized resonator field modes is discussed

  5. 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.

  6. Atomic polar tensors and acid-base properties of metal-oxide building blocks

    International Nuclear Information System (INIS)

    Ferris, K.F.

    1993-02-01

    The sensitivity of the atomic polar tensor to compositional substituents is reported for the alkali silicate series. Rotational invariants, effective atomic charge (GAPT) and charge normalized anisotropy and dipole (α n and γ n ) are used to characterize the charge distribution and chemical environment of the atomic sites. Comparison of α n and γ n with a series of known Bronsted and Lewis acids and bases suggests that these rotational invariants may act as indicators for metal-oxide site acidities. Basis set and electron correlation particularly affect the determined effective charge, but show minimal effect on α and γ quantities

  7. Computational Investigation of the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc(II) Complexes.

    Science.gov (United States)

    De Simone, Bruna C; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa

    2018-03-15

    How the tetraphenylporphyrin (TPP) and its zinc(II) complexes (ZnTPP) photophysical properties (absorption energies, singlet-triplet energy gap and spin-orbit coupling contributions) can change due to the presence of an increasing number of heavy atoms in their molecular structures has been investigated by means of density functional theory and its time-dependent formulation. Results show that the increase of the atomic mass of the substituted halogen strongly enhances the spin-orbit coupling values, allowing a more efficient singlet-triplet intersystem crossing. Different deactivation channels have been considered and rationalized on the basis of El-Sayed and Kasha rules. Most of the studied compounds possess the appropriate properties to generate cytotoxic singlet molecular oxygen ( 1 Δ g ) and, consequently, they can be proposed as photosensitizers in photodynamic therapy.

  8. Exact solutions in three-dimensional gravity

    CERN Document Server

    Garcia-Diaz, Alberto A

    2017-01-01

    A self-contained text, systematically presenting the determination and classification of exact solutions in three-dimensional Einstein gravity. This book explores the theoretical framework and general physical and geometrical characteristics of each class of solutions, and includes information on the researchers responsible for their discovery. Beginning with the physical character of the solutions, these are identified and ordered on the basis of their geometrical invariant properties, symmetries, and algebraic classifications, or from the standpoint of their physical nature, for example electrodynamic fields, fluid, scalar field, or dilaton. Consequently, this text serves as a thorough catalogue on 2+1 exact solutions to the Einstein equations coupled to matter and fields, and on vacuum solutions of topologically massive gravity with a cosmological constant. The solutions are also examined from different perspectives, enabling a conceptual bridge between exact solutions of three- and four-dimensional gravit...

  9. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  10. Magnetic and transport properties of FeβV1-β atom bridge constructed between an STM tip and a solid surface

    International Nuclear Information System (INIS)

    Nakanishi, Hiroshi; Kasai, Hideaki; Kishi, Tomoya; Dino, W.A.; Komori, Fumio; Okiji, Ayao

    2004-01-01

    We have investigated the magnetic and transport properties of an atom bridge made from magnetic materials, which is an atom-scale wire constructed between a scanning tunneling microscopy tip and a solid surface, with the aid of ab initio calculations. In the case of Fe β V 1-β alloy atom bridges, we have found that the value of the mean magnetic moment is similar to that of the corresponding alloy bulk, and the quantized conductance contribution from both the majority and minority spin electrons changes as β changes. These properties are different from the case of Fe 1-α Ni α alloy atom bridge

  11. Mechanical properties and formation mechanisms of a wire of single gold atoms

    DEFF Research Database (Denmark)

    Rubio-Bollinger, G.; Bahn, Sune Rastad; Agrait, N.

    2001-01-01

    initio calculations of the force at chain fracture and compare quantitatively with experimental measurements. The observed mechanical failure and nanoelastic processes involved during atomic wire fabrication are investigated using molecular dynamics simulations, and we find that the total effective...

  12. Properties of the localized field emitted from degenerate Λ-type atoms in photonic crystals

    International Nuclear Information System (INIS)

    Foroozani, N.; Golshan, M. M.; Mahjoei, M.

    2007-01-01

    The spontaneous emission from a degenerate Λ-type three-level atom, embedded in a photonic crystal, is studied. The emitted field, as a function of time and position, is calculated by solving the three coupled differential equations governing the amplitudes. We show that the spontaneously emitted field is characterized by three components (as in the case of two-level and V-type atoms): a localized part, a traveling part, and a t -3/2 decaying part. Our calculations indicate that under specific conditions the atoms do not emit propagating fields, while the localized field, having shorter localization length and time, is intensified. As a consequence, the population of the upper level, after a short period of oscillations, approaches a constant value. It is also shown that this steady value, under the same conditions, is much larger than its counterpart in V-type atoms

  13. The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Zolghadr, Amin Reza, E-mail: arzolghadr@shirazu.ac.ir [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Ghatee, Mohammad Hadi [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Moosavi, Fatemeh [Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779 (Iran, Islamic Republic of)

    2016-08-22

    Partial atomic charges using various quantum mechanical calculations for [C{sub n}mim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF{sub 4}, PF{sub 6}, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.

  14. Atomic structures and mechanical properties of single-crystal GaN nanotubes

    International Nuclear Information System (INIS)

    Xu, B.; Lu, A.J.; Pan, B.C.; Yu, Q.X.

    2005-01-01

    An approach is proposed to theoretically construct a realistic single-crystal GaN nanotube at atomic scale. The generated atomic structures of the single-crystal GaN nanotubes match the structural aspects from experiment very well. Our energetic calculations show that a single-crystal GaN nanotube with [100]-oriented lateral facets is more stable than that with [110]-oriented lateral facets, when they have around the same wall thickness. For a specified orientation of the lateral facets on the single-crystal GaN nanotubes, the energetic stabilities of the tubes obey a P rule, in which P is the ratio of the number of four-coordinated atoms to the number of three-coordinated atoms. Furthermore, the Young's modulus of the considered GaN nanotubes decrease with increasing the ratio of the number of bulk atoms to the number of surface atoms in each type of tube. Our calculations and analysis demonstrate that the surface effect of a single-crystal nanotube enhances its Young's modulus significantly

  15. Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

    International Nuclear Information System (INIS)

    Moral, Monica; Granadino-Roldan, Jose Manuel; Garzon, Andres; Garcia, Gregorio; Fernandez-Gomez, Manuel

    2011-01-01

    Research highlights: → Planarity and aromaticity increase when increasing the number of N atoms. → HOMO → LUMO excitation energy decreases when increasing the number of N atoms. → AEA increases stepwise with the number of N atoms up to 1.51 eV for Ph 2 Tz. → Ph 2 Tz becomes the best candidate of the series in terms of electron injection. → Ph 2 T N3 seems to be the best candidate in terms of electron transport. - Abstract: The present study reports on the variation of some structural and electronic properties related to the electron conductivity for the series of diphenylazines represented by the formula Ph-(C 2+n N 4-n H n )-Ph, n = 0 - 4. Properties such as planarity, aromaticity, HOMO → LUMO excitation energy, electron affinity, LUMO level energy, reorganization energy and electron coupling between neighboring molecules in the crystal were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure. As a result, the planarity, aromaticity and electron affinity increase with the number of N atoms in the central ring while the HOMO → LUMO excitation energy and LUMO levels diminish. It is worth noting that up to n = 3, the frontier orbitals appear delocalized throughout the whole system while for n = 4 the localized character of the LUMO might explain the increase in the reorganization energy and thus the higher difficulty to delocalize the excess of negative charge. Electron coupling between neighboring molecules was also estimated on the basis of the energy splitting in dimer method and the reported crystal structures for some of the studied molecules. Accordingly, the highest |t 12 | value was obtained for Ph 2 T N3 (0.06 eV) while Ph 2 Tz should be the most advantageous candidate of the series in terms of electron injection.

  16. Dissipative motion perturbation theory and exact solutions

    International Nuclear Information System (INIS)

    Lodder, J.J.

    1976-06-01

    Dissipative motion of classical and quantum systems is described. In particular, attention is paid to systems coupled to the radiation field. A dissipative equation of motion for a particle in an arbitrary potential coupled to the radiation field is derived by means of perturbation theory. The usual divrgencies associated with the radiation field are eliminated by the application of a theory of generalized functions. This theory is developed as a subject in its own right and is presented independently. The introduction of classical zero-point energy makes the classical equa tion of motion for the phase density formally the same as its quantum counterpart. In particular, it is shown that the classical zero-point energy prevents the collapse of a classical H-atom and gives rise to a classical ground state. For systems with a quadratic Hamiltoian, the equation of motion can be solved exactly, even in the continuum limit for the radiation field, by means of the new generalized functions. Classically, the Fokker-Planck equation is found without any approximations, and quantum mechanically, the only approximation is the neglect of the change in the ground state caused by the interaction. The derivation is valid even for strong damping and arbitrarily short times. There is no transient time. For harmonic oscillators complete equivalence is shown to exist between quantum mechanics and classical mechanics with zero-point energy. A discussion of the derivation of the Pauli equation is given and perturbation theory is compared with the exact derivation. The exactly solvable models are used to calculate the Langevin force of the radiation field. The result is that the classical Langevin force is exactly delta-correlated, while the quantum Langevin force is not delta-correlated at all. The fluctuation-dissipation theorem is shown to be an exact consequence of the solution to the equations of motion

  17. Structural and electronic properties of isovalent boron atoms in GaAs

    Science.gov (United States)

    Krammel, C. M.; Nattermann, L.; Sterzer, E.; Volz, K.; Koenraad, P. M.

    2018-04-01

    Boron containing GaAs, which is grown by metal organic vapour phase epitaxy, is studied at the atomic level by cross-sectional scanning tunneling microscopy (X-STM) and spectroscopy (STS). In topographic X-STM images, three classes of B related features are identified, which are attributed to individual B atoms on substitutional Ga sites down to the second layer below the natural {110} cleavage planes. The X-STM contrast of B atoms below the surface reflects primarily the structural modification of the GaAs matrix by the small B atoms. However, B atoms in the cleavage plane have in contrast to conventional isovalent impurities, such as Al and In, a strong influence on the local electronic structure similar to donors or acceptors. STS measurements show that B in the GaAs {110} surfaces gives rise to a localized state short below the conduction band (CB) edge while in bulk GaAs, the B impurity state is resonant with the CB. The analysis of BxGa1-xAs/GaAs quantum wells reveals a good crystal quality and shows that the incorporation of B atoms in GaAs can be controlled along the [001] growth direction at the atomic level. Surprisingly, the formation of the first and fourth nearest neighbor B pairs, which are oriented along the directions, is strongly suppressed at a B concentration of 1% while the third nearest neighbor B pairs are found more than twice as often than expected for a completely spatially random pattern.

  18. Effects of N2 mixed gas atomization on electrochemical properties of Mm(Ni,Co,Mn,Al)5.0 alloy powder

    International Nuclear Information System (INIS)

    Yanagimoto, K.; Sunada, S.; Majima, K.; Sawada, T.

    2004-01-01

    N 2 gas, N 2 -Ar mixed gas and Ar gas atomization followed by acid surface treatment was applied to improve electrochemical properties of AB 5 type hydrogen storage alloy powder. The shape of Ar atomized powder was spherical and it changed to be irregular with increasing N 2 content of mixed gas. Irrespective of gas kinds, electrodes of atomized powder showed the same discharge capacity as cast-pulverized powder under auxiliary electrical conductivity by nickel powder addition. Without nickel powder, however, N 2 atomized powder showed the best electrochemical properties as well as gas activation behavior. By the combination process of N 2 gas atomization and acid surface treatment, it was considered that irregular shape of N 2 atomized powder promoted electrical conductivity of electrodes and catalytic nickel concentrated surface layer was formed to increase the hydrogen storage rapidity

  19. Exact piecewise flat gravitational waves

    NARCIS (Netherlands)

    van de Meent, M.

    2011-01-01

    We generalize our previous linear result (van de Meent 2011 Class. Quantum Grav 28 075005) in obtaining gravitational waves from our piecewise flat model for gravity in 3+1 dimensions to exact piecewise flat configurations describing exact planar gravitational waves. We show explicitly how to

  20. CONDITIONS FOR EXACT CAVALIERI ESTIMATION

    Directory of Open Access Journals (Sweden)

    Mónica Tinajero-Bravo

    2014-03-01

    Full Text Available Exact Cavalieri estimation amounts to zero variance estimation of an integral with systematic observations along a sampling axis. A sufficient condition is given, both in the continuous and the discrete cases, for exact Cavalieri sampling. The conclusions suggest improvements on the current stereological application of fractionator-type sampling.

  1. Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties.

    Science.gov (United States)

    Wu, Yanbing; Huang, Zongyu; Liu, Huating; He, Chaoyu; Xue, Lin; Qi, Xiang; Zhong, Jianxin

    2018-06-15

    We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.

  2. The influence of quench atomic disorder on the magnetocaloric properties of Ni–Co–Mn–In alloys

    International Nuclear Information System (INIS)

    Singh, Sandeep; Glavatskyy, Illya; Biswas, C.

    2014-01-01

    Highlights: • Large magnetic entropy change (ΔS m = 11 J/Kg K) at 1.5 Tesla above 300 K is obtained. • The peak value of ΔS m is higher in disordered system. • Refrigeration capacity (RC) is unaffected by the quenched atomic disorder. - Abstract: The magnetocaloric effect in Ni–Co–Mn–In alloys is studied at low magnetic field, across the first order magnetostructural transition. The Co doping at Ni site induces the large magnetic entropy change (ΔS m ) above room temperature. The large ΔS m of 11 J/Kg K has been observed for disordered Ni 1.81 Co 0.22 Mn 1.46 In 0.51 alloy at 337 K at an applied field of 1.5 Tesla. The influence of quench atomic disorder on the magnetocaloric properties of Ni–Co–Mn–In alloys has been studied. The atomic disorder significantly increases the peak value of ΔS m and decreases the peak width. The refrigeration capacity (RC) is almost unchanged with atomic disorder

  3. Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor.

    Science.gov (United States)

    Zhang, Xiuyun; Sun, Yi; Ma, Liang; Zhao, Xinli; Yao, Xiaojing

    2018-07-27

    Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted to fine tuning its electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile electronic and magnetic properties of bilayer borophene (BLB) intercalated by 3d transition metal (TM) atoms, TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes of AA-stacking (α 1 -, β-, β 12 - and χ 3 -) BLBs with different intercalation concentrations of TM atoms are considered. Our results show that the TM atoms are strongly bonded to the borophene layers with fairly large binding energies, around 6.31 ∼ 15.44 eV per TM atom. The BLBs with Cr and Mn intercalation have robust ferromagnetism, while for the systems decorated with Fe atoms, fruitful magnetic properties, such as nonmagnetic, ferromagnetic or antiferromagnetic, are identified. In particular, the α 1 - and β-BLBs intercalated by Mn or Fe atom can be transformed into a semiconductor, half metal or graphene-like semimetal. Moreover, some heavily doped TM@BLBs expose high Curie temperatures above room temperature. The attractive properties of TM@BLBs entail an efficient way to modulate the electronic and magnetic properties of borophene sheets for advanced applications.

  4. Extreme electron correlation effects on the electric properties of atomic anions

    International Nuclear Information System (INIS)

    Canuto, S.

    1994-01-01

    The contribution of the electron correlation effects to the calculated dipole polarizability and hyper-polarizability of the first-row atomic anions is calculated and analyzed. It is shown that the total correlation contribution to the dipole hyperpolarizability is extremely large with the Hartree-Fock model accounting for only a small fraction of the accurate result. The linear and, more pronounced, the nonlinear response of atomic anions to the application of an electric field emphatically shows the effects of the correlated motion of the electrons

  5. Exact Finite Differences. The Derivative on Non Uniformly Spaced Partitions

    Directory of Open Access Journals (Sweden)

    Armando Martínez-Pérez

    2017-10-01

    Full Text Available We define a finite-differences derivative operation, on a non uniformly spaced partition, which has the exponential function as an exact eigenvector. We discuss some properties of this operator and we propose a definition for the components of a finite-differences momentum operator. This allows us to perform exact discrete calculations.

  6. The rates of elementary atomic processes and laser spectroscopy

    International Nuclear Information System (INIS)

    Rudzikas, Z.; Sereapinas, P.; Kaulakys, B.

    1989-01-01

    Laser spectroscopy and physics of the atom are closely interrelated. Spectra are the fundamental characteristics of atoms. Modern atomic spectroscopy deals with the structure and properties of any atom of the periodic table as well as of ions of any ionization degree. Therefore, one has to develop fairly universal and, at the same time, exact methods. In this paper briefly analyze the contemporary status of the theory of many-electron atoms and ions, the peculiarities of their structure and spectra, as well as of the processes of their interaction with radiation, interatomic interaction and of the plasma spectroscopy. The attention mainly is paid to the spectroscopy of multiply charged ions and to the processes with highly excited atoms

  7. Atomic structure and electronic properties of the SixSb100-x phase-change memory material

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, Paritosh; Svane, Axel

    2011-01-01

    The electronic and structural properties of SixSb100-x (x∼16) materials are investigated using first-principles molecular dynamics simulations. Crystalline-liquid-amorphous phase transitions are examined and remarkable changes in the local structure around the Si atoms are found. The average Si...... coordination number 6 (3 long + 3 short Si-Sb bonds) of the crystalline phase changes to 4 (3 long Si-Sb + 1 short Si-Si bonds) by preserving three Si-Sb bonds in both the liquid and the amorphous phases. In the amorphous phase ∼90% of the Si atoms are fourfold coordinated compared to 40% in the liquid....... The electronic density of states is metal-like in both the crystalline and the liquid phases, but it exhibits a pseudogap at the Fermi level in the amorphous phase, reflecting the strong abundance of fourfold coordinated Si in the amorphous phase....

  8. Nanomechanical properties of SiC films grown from C{sub 60} precursors using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Morse, K. [Colorado School of Mines, Golden, CO (United States); Balooch, M.; Hamza, A.V.; Belak, J. [Lawrence Livermore National Lab., CA (United States)

    1994-12-01

    The mechanical properties of SiC films grown via C{sub 60} precursors were determined using atomic force microscopy (AFM). Conventional silicon nitride and modified diamond cantilever AFM tips were employed to determine the film hardness, friction coefficient, and elastic modulus. The hardness is found to be between 26 and 40 GPa by nanoindentation of the film with the diamond tip. The friction coefficient for the silicon nitride tip on the SiC film is about one third that for silicon nitride sliding on a silicon substrate. By combining nanoindentation and AFM measurements an elastic modulus of {approximately}300 GPa is estimated for these SiC films. In order to better understand the atomic scale mechanisms that determine the hardness and friction of SiC, we simulated the molecular dynamics of a diamond indenting a crystalline SiC substrate.

  9. Some fundamental properties of the ground state of atoms and molecules

    International Nuclear Information System (INIS)

    Lieb, E.H.

    1986-01-01

    This paper studies the ground states of atoms and molecules in quantum mechanics and reports on some mathematically rigourous results pertaining to the matter. The non-relativistic Hamiltonian for a molecule in the static nucleus approximation is presented along with notations

  10. Elastic-properties measurement at high temperatures through contact resonance atomic force microscopy

    DEFF Research Database (Denmark)

    Marinello, Francesco; Pezzuolo, Andrea; Carmignato, Simone

    2015-01-01

    fast direct and non-destructive measurement of Young's modulus and related surface parameters.In this work an instrument set up for Contact Resonance Atomic Force Microscopy is proposed, where the sample with is coupled to a heating stage and a piezoelectric transducer directly vibrate the cantilever...

  11. 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

  12. New exact solutions of the Dirac equation

    International Nuclear Information System (INIS)

    Bagrov, V.G.; Gitman, D.M.; Zadorozhnyj, V.N.; Lavrov, P.M.; Shapovalov, V.N.

    1980-01-01

    Search for new exact solutions of the Dirac and Klein-Gordon equations are in progress. Considered are general properties of the Dirac equation solutions for an electron in a purely magnetic field, in combination with a longitudinal magnetic and transverse electric fields. New solutions for the equations of charge motion in an electromagnetic field of axial symmetry and in a nonstationary field of a special form have been found for potentials selected concretely

  13. Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

    2016-10-15

    Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

  14. Investigating the properties and interaction mechanism of nano-silica in polyvinyl alcohol/polyacrylamide blends at an atomic level.

    Science.gov (United States)

    Wei, Qinghua; Wang, Yanen; Wang, Shuzhi; Zhang, Yingfeng; Chen, Xiongbiao

    2017-11-01

    The nano-silica can be incorporated into polymers for improved mechanical properties. Notably, the interaction between nano-silica and polymer is of a microscopic phenomenon and thus, hard to observe and study by using experimental methods. Based on molecular dynamics, this paper presents a study on the properties and the interaction mechanism of nano-silica in the polyvinyl alcohol (PVA)/polyacrylamide (PAM) blends at an atomic level. Specifically, six blends of PVA/PAM with varying concentrations of nano-silica (0-13wt%) and two interfacial interaction models of polymers on the silica surface were designed and analyzed at an atomic level in terms of concentration profile, mechanical properties, fractional free volume (FFV), dynamic properties of polymers and X-ray diffraction patterns. The concentration profile results and micromorphologies of equilibrium models suggest PAM molecular chains are easier to be adsorbed on the silica surface than PVA molecular chains in blends. The incorporation of nano-silica into the PVA/PAM blends can increase the blend mechanical properties, densities, and semicrystalline character. Meanwhile, the FFV and the mobility of polymer chain decrease with the silica concentration, which agrees with the results of mechanical properties, densities, and semicrystalline character. Our results also illustrate that an analysis of binding energies and pair correlation functions (PCF) allows for the discovery of the interaction mechanism of nano-silica in PVA/PAM blends; and that hydrogen bond interactions between polar functional groups of polymer molecular chains and the hydroxyl groups of the silica surface are involved in adsorption of the polymers on the silica surface, thus affecting the interaction mechanism of nano-silica in PVA/PAM blend systems. Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. Photoluminescence properties of Bi/Al-codoped silica optical fiber based on atomic layer deposition method

    International Nuclear Information System (INIS)

    Wen, Jianxiang; Wang, Jie; Dong, Yanhua; Chen, Na; Luo, Yanhua; Peng, Gang-ding; Pang, Fufei; Chen, Zhenyi; Wang, Tingyun

    2015-01-01

    Highlights: • We report on a new fabrication method of producing Bi/Al-codoped silica optical fibers. • There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. • The fluorescence peaks are 1130 and 1145 nm with 489 and 705 nm excitations, respectively. • Their fluorescence lifetimes are 701 and 721 μs, respectively. • And then there are obvious fluorescence bands in 600–850 and 900–1650 nm with 532 nm pump exciting. • There is a maximum fluorescence intensity peak at 1120 nm, and its full wave at half maximum (FWHM) is approximately 180 nm. • These may mainly result from the interaction between Bi and Al ions. • The Bi/Al-codoped silica optical fibers would be used in high power or broadly tunable laser sources, and optical fiber amplifier in the optical communication fields. - Abstract: The Bi/Al-codoped silica optical fibers are fabricated by atomic layer deposition (ALD) doping technique combing with conventional modified chemical vapor deposition (MCVD) process. Bi 2 O 3 and Al 2 O 3 are induced into silica optical fiber core layer by ALD technique, with Bis (2,2,6,6-tetra-methyl-3,5-heptanedionato) Bismuth(III) (Bi(thd) 3 ) and H 2 O as Bi and O precursors, and with Al(CH 3 ) 3 (TMA) as Al precursor, respectively. The structure features and optical properties of Bi/Al-codoped silica optical fibers are investigated. Bi 2 O 3 stoichiometry is confirmed by X-ray photoelectron spectroscopy (XPS). The valence state of Bi element is +3. Concentration distribution of Si, Ge and O elements is approximately 24–33, 9 and 66 mol%, respectively, in fiber preform core and cladding layer region. Bi and Al ions have been also slightly doped approximately 150–180 and 350–750 ppm in fiber preform core, respectively. Refractive index difference of the Bi/Al-codoped fiber is approximately 0.58% using optical fiber refractive index profiler analyzer. There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. The fluorescence

  16. Photoluminescence properties of Bi/Al-codoped silica optical fiber based on atomic layer deposition method

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Jianxiang, E-mail: wenjx@shu.edu.cn [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Wang, Jie; Dong, Yanhua; Chen, Na [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Luo, Yanhua; Peng, Gang-ding [Photonics & Optical Communications, School of Electrical Engineering & Telecommunications, University of New South Wales, Sydney 2052, NSW (Australia); Pang, Fufei; Chen, Zhenyi [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Wang, Tingyun, E-mail: tywang@mail.shu.edu.cn [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China)

    2015-09-15

    Highlights: • We report on a new fabrication method of producing Bi/Al-codoped silica optical fibers. • There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. • The fluorescence peaks are 1130 and 1145 nm with 489 and 705 nm excitations, respectively. • Their fluorescence lifetimes are 701 and 721 μs, respectively. • And then there are obvious fluorescence bands in 600–850 and 900–1650 nm with 532 nm pump exciting. • There is a maximum fluorescence intensity peak at 1120 nm, and its full wave at half maximum (FWHM) is approximately 180 nm. • These may mainly result from the interaction between Bi and Al ions. • The Bi/Al-codoped silica optical fibers would be used in high power or broadly tunable laser sources, and optical fiber amplifier in the optical communication fields. - Abstract: The Bi/Al-codoped silica optical fibers are fabricated by atomic layer deposition (ALD) doping technique combing with conventional modified chemical vapor deposition (MCVD) process. Bi{sub 2}O{sub 3} and Al{sub 2}O{sub 3} are induced into silica optical fiber core layer by ALD technique, with Bis (2,2,6,6-tetra-methyl-3,5-heptanedionato) Bismuth(III) (Bi(thd){sub 3}) and H{sub 2}O as Bi and O precursors, and with Al(CH{sub 3}){sub 3} (TMA) as Al precursor, respectively. The structure features and optical properties of Bi/Al-codoped silica optical fibers are investigated. Bi{sub 2}O{sub 3} stoichiometry is confirmed by X-ray photoelectron spectroscopy (XPS). The valence state of Bi element is +3. Concentration distribution of Si, Ge and O elements is approximately 24–33, 9 and 66 mol%, respectively, in fiber preform core and cladding layer region. Bi and Al ions have been also slightly doped approximately 150–180 and 350–750 ppm in fiber preform core, respectively. Refractive index difference of the Bi/Al-codoped fiber is approximately 0.58% using optical fiber refractive index profiler analyzer. There are obvious Bi-type ions absorption

  17. INDEFINITE COPOSITIVE MATRICES WITH EXACTLY ONE POSITIVE EIGENVALUE OR EXACTLY ONE NEGATIVE EIGENVALUE

    NARCIS (Netherlands)

    Jargalsaikhan, Bolor

    Checking copositivity of a matrix is a co-NP-complete problem. This paper studies copositive matrices with certain spectral properties. It shows that an indefinite matrix with exactly one positive eigenvalue is copositive if and only if the matrix is nonnegative. Moreover, it shows that finding out

  18. Atomic interactions at the (100) diamond surface and the impact of surface and interface changes on the electronic transport properties

    Science.gov (United States)

    Deferme, Wim

    Centuries and centuries already, diamond is a material that speaks to ones imagination. Till the 18th century it was only mined in India, after it was also found in Brazil and South-Africa. But along the fascinating properties of diamond, it is also a very interesting material for industry. After the discovery at the end of the 18th century that diamond consists of carbon, it took until the 50's of the previous century before research groups from Russia, Japan and the USA were able to reproduce the growth process of diamond. In 1989 it was discovered that the surface of intrinsic, insulation diamond can be made conductive by hydrogenating the surface. It was clear that not only hydrogen at the surface but also the so called "adsorbates" were responsible for this conductivity. It was still not completely clear what was the influence of other species (like oxygen) on the mechanism of surface conductivity and therefore in this thesis the influence of oxygen on the electronic transport properties of atomically flat diamond are researched. Besides the growth of atomically flat diamond with the use of CVD (chemical vapour deposition) en the study of the grown surfaces with characterising techniques such as AFM (atomic force microscopy) and STM (scanning tunnelling microscopy), the study of the surface treatment with plasma techniques is the main topic of this thesis. The influence of oxygen on the surface conductivity is studied and with the ToF (Time-of-Flight) technique the transport properties of the freestanding diamond are examined. With a short laserflash, electrons and holes are created at the diamond/aluminium interface and due to an electric field (up to 500V) the charge carriers are translated to the back contact. In this way the influence of the surface and the changes at the aluminum contacts is studied leading to very interesting results.

  19. Isomorphic Properties of Atoms, Molecules, Water, DNA, Crystals, Earth, SolarSystem and Galaxies

    Science.gov (United States)

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

    2009-03-01

    We discuss the cooperative resonance synchronization enhancement mechanisms of Low Energy Nuclear Reactions (LENR). Some of the low energy external fields can be used as triggers for starting and enhancing exothermic LENR. Any external field shortening distances between protons in nuclei and electrons in atoms should enhance beta-decay (capture) or double-beta decay (capture). We have proposed a new mechanism of LENR: cooperative resonance synchronization processes in the whole system nuclei+atoms+condensed matter+gaseuos+plasma medium, which we suggest can occur at a smaller threshold than the corresponding ones on free constituents. The cooperative processes can be induced and enhanced by low energy external fields. The excess heat is the emission of internal energy, and transmutations at LENR are the result of redistribution inner energy of the whole system.

  20. Electronic transport properties of tetracyclopentadienyl modified with C and Si atoms

    International Nuclear Information System (INIS)

    Yang, Li-Hua; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang

    2015-01-01

    The electronic transport characteristics for three tetracyclopentadienyl systems with C and Si atoms have been investigated on the basis of density-functional theory and non-equilibrium Green's function. Ohmic conductance, current–voltage curves, and differential conductance are obtained and analyzed. Switch and negative differential resistance behavior is observed in these systems. The novel characteristics of these systems are attributed to the highest occupied molecular orbital and lowest unoccupied molecular orbital and to the change in transmission spectra within the bias range. - Highlights: • The equilibrium conductance is significantly affected by the modified atom. • Switch behavior of SiSi@TCP molecule system is observed. • NDR behaviors of CC@TCP and CSi@TCP molecule systems are found

  1. Exact Analysis of the Cache Behavior of Nested Loops

    National Research Council Canada - National Science Library

    Chatterjee, Siddhartha; Parker, Erin; Hanlon, Philip J; Lebeck, Alvin R

    2001-01-01

    The authors develop from first principles an exact model of the behavior of loop nests executing in a memory hierarchy by using a nontraditional classification of misses that has the key property of composability...

  2. Exact cosmological solutions for MOG

    International Nuclear Information System (INIS)

    Roshan, Mahmood

    2015-01-01

    We find some new exact cosmological solutions for the covariant scalar-tensor-vector gravity theory, the so-called modified gravity (MOG). The exact solution of the vacuum field equations has been derived. Also, for non-vacuum cases we have found some exact solutions with the aid of the Noether symmetry approach. More specifically, the symmetry vector and also the Noether conserved quantity associated to the point-like Lagrangian of the theory have been found. Also we find the exact form of the generic vector field potential of this theory by considering the behavior of the relevant point-like Lagrangian under the infinitesimal generator of the Noether symmetry. Finally, we discuss the cosmological implications of the solutions. (orig.)

  3. Spark Plasma Sintering of a Gas Atomized Al7075 Alloy: Microstructure and Properties

    Czech Academy of Sciences Publication Activity Database

    Molnárová, O.; Málek, P.; Lukáč, František; Chráska, Tomáš

    2016-01-01

    Roč. 9, č. 12 (2016), č. článku 1004. ISSN 1996-1944 R&D Projects: GA ČR(CZ) GA15-15609S Institutional support: RVO:61389021 Keywords : gas atomized Al7075 alloy * spark plasma sintering * microstructure * microhardness * high temperature stability Subject RIV: JJ - Other Materials Impact factor: 2.654, year: 2016 http://www.mdpi.com/1996-1944/9/12/1004

  4. Atomic bonding and mechanical properties of Al-Mg-Zr-Sc alloy

    Institute of Scientific and Technical Information of China (English)

    高英俊; 班冬梅; 韩永剑; 钟夏平; 刘慧

    2004-01-01

    The valence electron structures of Al-Mg alloy with minor Sc and Zr were calculated according to the empirical electron theory(EET) in solid. The results show that because of the strong interaction of Al atom with Zr and Sc atom in melting during solidification, the Al3 Sc and Al3 (Sc1-xZrx) particles which act as heterogeneous nuclear are firstly crystallized in alloy to make grains refine. In progress of solidification, the Al-Sc, Al-Zr-Sc segregation regions are formed in solid solution matrix of Al-Mg alloy owing to the strong interaction of Al atom with Zr, Scatoms in bulk of alloy, so in the following homogenization treatment, the finer dispersed Al3 Sc and Al3 (Sc1-x Zrx) second-particles which are coherence with the matrix are precipitated in the segregation region. These finer second particles with the strong Al-Zr, Al-Sc covalent bonds can strengthen the covalent bonds in matrix of the alloy, and also enhance the hardness and strength of Al-Mg alloy. Those finer second-particles precipitated in interface of sub-grains can also strengthen the covalence bonds there, and effectively hinder the interface of sub-grains from migrating and restrain the sub-grains from growing, and cause better thermal stability of Al-Mg alloy.

  5. Atomic spectroscopy study of nuclear properties of francium and cesium isotopes

    International Nuclear Information System (INIS)

    Coc, A.

    1986-04-01

    This work is based on the study of cesium ( 118,146 Cs) and francium ( 207-213 Fr, 220-228 Fr) isotopes by hyperfine atomic spectroscopy and on the interpretation of these results from the nuclear physics point of view. The measured nuclear quantities are: the spin, the magnetic moment, the electric quadrupole moment and the mean square charge radius. The experimental method which is based on hyperfine optical pumping with a tunable laser, followed by magnetic analysis of the atoms is described in the first part. Results related to atomic physics are also presented. In the second part, these data are interpreted in the framework of nuclear models. The deformation of light cesium isomers are compared to values obtained from a theoretical self-consistent calculation. Heavy francium isotopes are situated in an area where the existence of static octupole deformations have been predicted. The odd-even staggering measured on the mean square radius is abnormal in this region. However, on the basis of experimental data, no definitive conclusion can be drawn regarding the nature of these deformations. (author)

  6. Effects of intermittent atomization on the properties of Al-doped ZnO thin films deposited by aerosol-assisted chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Linjie; Wang, Lixin [Hebei Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 (China); Qin, Xiujuan, E-mail: qinxj@ysu.edu.cn [Hebei Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 (China); Cui, Li [Hebei Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 (China); Shao, Guangjie [Hebei Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004 (China); State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2016-04-30

    Al-doped ZnO (AZO) thin films were prepared on glass substrates with different atomization interval times by aerosol-assisted chemical vapor deposition method. The structure, morphology, and optical and electrical properties were investigated by X-ray diffractometer, atomic force microscope, UV-vis double beam spectrophotometer and 4 point probe method. ZnO thin films exhibited strong growth orientation along the (002) plane and the crystalline was affected by the atomization interval time. All the films had high transmittance and the films with interval times of 2 min and 4 min had good haze values for the transparent conducting oxide silicon solar cell applications. The AZO thin film had the best optical and electrical properties when the atomization interval time was 4 min. This is very important for the optoelectronic device applications. The surface morphology of AZO films depended on the atomization interval time. - Highlights: • Intermittent atomization is proved to be an effective measure. • Atomization interval time has an important influence on the crystallinity of films. • The surface morphology of ZnO films depends on atomization interval time. • Different hazes can be obtained by changing the atomization interval time.

  7. Effects of intermittent atomization on the properties of Al-doped ZnO thin films deposited by aerosol-assisted chemical vapor deposition

    International Nuclear Information System (INIS)

    Liu, Linjie; Wang, Lixin; Qin, Xiujuan; Cui, Li; Shao, Guangjie

    2016-01-01

    Al-doped ZnO (AZO) thin films were prepared on glass substrates with different atomization interval times by aerosol-assisted chemical vapor deposition method. The structure, morphology, and optical and electrical properties were investigated by X-ray diffractometer, atomic force microscope, UV-vis double beam spectrophotometer and 4 point probe method. ZnO thin films exhibited strong growth orientation along the (002) plane and the crystalline was affected by the atomization interval time. All the films had high transmittance and the films with interval times of 2 min and 4 min had good haze values for the transparent conducting oxide silicon solar cell applications. The AZO thin film had the best optical and electrical properties when the atomization interval time was 4 min. This is very important for the optoelectronic device applications. The surface morphology of AZO films depended on the atomization interval time. - Highlights: • Intermittent atomization is proved to be an effective measure. • Atomization interval time has an important influence on the crystallinity of films. • The surface morphology of ZnO films depends on atomization interval time. • Different hazes can be obtained by changing the atomization interval time.

  8. Effect of the defect-phosphorus atom complex interaction on the formation of the properties of neutron-doped silicon

    International Nuclear Information System (INIS)

    Kolesnik, L.I.; Lejferov, B.M.

    1984-01-01

    Radiation-induced defect annealing and changes in the concentration of substituting phosphorus atoms in silicon irradiated with different neutron doses have been studied by the low-temperature photoluminescence (PL) method at 4 K. Based on the PL spectrum character dependence on the fast-to-thermal neutron ration in a flux, series of lines and bands associated with the preferential formation of radiation-induced defects (within the 1.100 eV energy range) and with the presence of phosphorus impurity (1.15-1.12 eV) are identified. Some peculiarities are studied of the stage-by-stage annealing (250-500, 430-600, 600-800 deg C) of recombination-active centers (RAC) determining the radiation in the mentioned spectrum region. The relation between the RAC variations within the 1.12-1.15 eV range and the substituting phosphorus atom concentration in the 400-500 deg C temperature range is found. Activation energy of the substituting phosphorus atom concentration variation is estimated (approximately 0.5 eV). It is shown that the formation of defect-phosphorus complexes plays an important role in the formation of neutron-doped silicon properties, the presence of fast neutron in a flux being most importants

  9. The properties of helium atoms and positrons as impurities in metals

    International Nuclear Information System (INIS)

    Pendry, J.B.

    1980-01-01

    Topics covered include: (A) atoms in simple metals: (1) the highly repulsive e - /He interaction and its consequences for binding energies in simple metals; (2) binding energy calculations for jellium and their implications for validity of pair-potential He/M interactions; and (3) the need for experimental data on high negative binding energy systems: (B) low energy positrons in simple metals: (1) behaviour of the positron especially its range (< 100A); (2) consequences for experiments on voids; and (3) possibility for non-destructive depth profiling of defect concentration. (author)

  10. Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

    Science.gov (United States)

    Moral, Mónica; Granadino-Roldán, José Manuel; Garzón, Andrés; García, Gregorio; Fernández-Gómez, Manuel

    2011-01-01

    The present study reports on the variation of some structural and electronic properties related to the electron conductivity for the series of diphenylazines represented by the formula Ph sbnd (C 2+nN 4-nH n) sbnd Ph, n = 0 - 4. Properties such as planarity, aromaticity, HOMO → LUMO excitation energy, electron affinity, LUMO level energy, reorganization energy and electron coupling between neighboring molecules in the crystal were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure. As a result, the planarity, aromaticity and electron affinity increase with the number of N atoms in the central ring while the HOMO → LUMO excitation energy and LUMO levels diminish. It is worth noting that up to n = 3, the frontier orbitals appear delocalized throughout the whole system while for n = 4 the localized character of the LUMO might explain the increase in the reorganization energy and thus the higher difficulty to delocalize the excess of negative charge. Electron coupling between neighboring molecules was also estimated on the basis of the energy splitting in dimer method and the reported crystal structures for some of the studied molecules. Accordingly, the highest | t12| value was obtained for Ph 2T N3 (0.06 eV) while Ph 2Tz should be the most advantageous candidate of the series in terms of electron injection.

  11. Magnetic properties of a single iron atomic chain encapsulated in armchair carbon nanotubes: A Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63, 46000 Safi (Morocco); Jabar, A. [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63, 46000 Safi (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS, Université Grenoble Alpes, 25 rue des Martyrs BP 166, 38042 Grenoble cedex 9 (France)

    2017-06-15

    Highlights: • Magnetic properties of Fe atom chain wrapped in armchair carbon nanotubes have been studied. • Transition temperature of iron and carbon have been calculated using Monte Carlo simulations. • The multiples magnetic hysteresis have been found. - Abstract: The magnetic properties have been investigated of FeCu{sub x}C{sub 1−x} for a Fe atom chain wrapped in armchair (N,N) carbon nanotubes (N = 4,6,8,10,12) diluted by Cu{sup 2+} ions using Monte Carlo simulations. The thermal total magnetization and magnetic susceptibility are found. The reduced transition temperatures of iron and carbon have been calculated for different N and the exchange interactions. The total magnetization is obtained for different exchange interactions and crystal field. The Magnetic hysteresis cycles are obtained for different N, the reduced temperatures and exchange interactions. The multiple magnetic hysteresis is found. This system shows it can be used as magnetic nanostructure possessing potential current and future applications in permanent magnetism, magnetic recording and spintronics.

  12. Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms

    International Nuclear Information System (INIS)

    Zhang Yonghui; Zhou Kaige; Xie Kefeng; Zeng Jing; Zhang Haoli; Peng Yong

    2010-01-01

    Using density functional theory and nonequilibrium Green's function (NEGF) formalism, we have theoretically investigated the binding of organic donor, acceptor and metal atoms on graphene sheets, and revealed the effects of the different noncovalent functionalizations on the electronic structure and transport properties of graphene. The adsorptions of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and tetrathiafulvalene (TTF) induce hybridization between the molecular levels and the graphene valence bands, and transform the zero-gap semiconducting graphene into a metallic graphene. However, the current versus voltage (I-V) simulation indicates that the noncovalent modifications by organic molecules are not sufficient to significantly alter the transport property of the graphene for sensing applications. We found that the molecule/graphene interaction could be dramatically enhanced by introducing metal atoms to construct molecule/metal/graphene sandwich structures. A chemical sensor based on iron modified graphene shows a sensitivity two orders of magnitude higher than that of pristine graphene. The results of this work could help to design novel graphene-based sensing or switching devices.

  13. Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

    Science.gov (United States)

    Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

    2018-02-01

    The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  14. Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods

    Science.gov (United States)

    Alexander, Steven; Coldwell, R. L.

    2015-03-01

    The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.

  15. Resummation of Infrared Divergencies in the Theory of Atomic Bose Gases

    NARCIS (Netherlands)

    Stoof, H.T.C.; van Heugten, J. J. R. M.

    2014-01-01

    We present a general strong-coupling approach for the description of an atomic Bose gas beyond the Bogoliubov approximation, when infrared divergences start to occur that need to be resummed exactly. We consider the determination of several important physical properties of the Bose gas, namely the

  16. Exact analysis of discrete data

    CERN Document Server

    Hirji, Karim F

    2005-01-01

    Researchers in fields ranging from biology and medicine to the social sciences, law, and economics regularly encounter variables that are discrete or categorical in nature. While there is no dearth of books on the analysis and interpretation of such data, these generally focus on large sample methods. When sample sizes are not large or the data are otherwise sparse, exact methods--methods not based on asymptotic theory--are more accurate and therefore preferable.This book introduces the statistical theory, analysis methods, and computation techniques for exact analysis of discrete data. After reviewing the relevant discrete distributions, the author develops the exact methods from the ground up in a conceptually integrated manner. The topics covered range from univariate discrete data analysis, a single and several 2 x 2 tables, a single and several 2 x K tables, incidence density and inverse sampling designs, unmatched and matched case -control studies, paired binary and trinomial response models, and Markov...

  17. Self-consistent finite-temperature model of atom-laser coherence properties

    International Nuclear Information System (INIS)

    Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.

    2005-01-01

    We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed

  18. PREPARATION AND PROPERTIES OF MMA/1-PROPYLMETHACRYLATE-POSS COPOLYMER WITH ATOM TRANSFER RADICAL POLYMERIZATION

    Institute of Scientific and Technical Information of China (English)

    He-xin Zhang; Ho-young Lee; Young-jun Shin; Dong-ho Lee; Seok Kyun Noh

    2008-01-01

    The methyl methacrylate(MMA)/1-propylmethacrylate-polyhedral oligomeric silsesquioxane(PM-POSS) copolymers were synthesized via atom transfer radical polymerization with CuBr as catalyst.The unreacted PM-POSS monomer could be removed completely by washing the copolymerization product with n-hexane.The copolymers were characterized with 1H-NMR,X-ray diffraction,difierential scanning calorimetry,thermogravimetric analysis and gel permeatlon chromatography.With increasing PM-POSS feed ratio.the total conversion increased while the glass transition temperatures of copolymer decreased.The thermogravimetric analysis demonstrated that the thermal stability of copolymer improved slightly with PM-POSS addition.The molecular weight of copolymers increased with incorporation of PM-POSS.

  19. Highly excited atoms

    International Nuclear Information System (INIS)

    Kleppner, D.; Littman, M.G.; Zimmerman, M.L.

    1981-01-01

    Highly excited atoms are often called Rydberg atoms. These atoms have a wealth of exotic properties which are discussed. Of special interest, are the effects of electric and magnetic fields on Rydberg atoms. Ordinary atoms are scarcely affected by an applied electric or magnetic field; Rydberg atoms can be strongly distorted and even pulled apart by a relatively weak electric field, and they can be squeezed into unexpected shapes by a magnetic field. Studies of the structure of Rydberg atoms in electric and magnetic fields have revealed dramatic atomic phenomena that had not been observed before

  20. Exact solitary waves of the Fisher equation

    International Nuclear Information System (INIS)

    Kudryashov, Nikolai A.

    2005-01-01

    New method is presented to search exact solutions of nonlinear differential equations. This approach is used to look for exact solutions of the Fisher equation. New exact solitary waves of the Fisher equation are given

  1. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

  2. Magnetic and transport properties of Fe{sub {beta}}V{sub 1-{beta}} atom bridge constructed between an STM tip and a solid surface

    Energy Technology Data Exchange (ETDEWEB)

    Nakanishi, Hiroshi; Kasai, Hideaki E-mail: kasai@dyn.ap.eng.osaka-u.ac.jp; Kishi, Tomoya; Dino, W.A.; Komori, Fumio; Okiji, Ayao

    2004-05-01

    We have investigated the magnetic and transport properties of an atom bridge made from magnetic materials, which is an atom-scale wire constructed between a scanning tunneling microscopy tip and a solid surface, with the aid of ab initio calculations. In the case of Fe{sub {beta}}V{sub 1-{beta}} alloy atom bridges, we have found that the value of the mean magnetic moment is similar to that of the corresponding alloy bulk, and the quantized conductance contribution from both the majority and minority spin electrons changes as {beta} changes. These properties are different from the case of Fe{sub 1-{alpha}}Ni{sub {alpha}} alloy atom bridge.

  3. Short- and medium-range order of atomic structure and electronic properties of arsenic salinide and sulphide amorphous films

    International Nuclear Information System (INIS)

    Sarsembinov, Sh.Sh.; Prikhodko, O.Yu.; Ryaguzov, A.P.; Maksimova, S.Ya.; Ushanov, V.Zh.

    2004-01-01

    Full text: The relationship between short- and medium-range order of atomic structure and electronic properties is the object of invariable attention of disordered matter physics. This problem is the most important for non-crystalline semiconductors, and specifically for chalcogenide glassy semiconductors (ChGS) films due to low co-ordination of atoms, which leads to lability of their structure. In this report we present results of atomic structure, electric, optical properties and carrier drift investigation in amorphous films of As 2 Se 3 and As 2 S 3 prepared by thermal evaporation in a vacuum (TE films) and by RF ion-plasma sputtering (RF films). These techniques strongly differing in the conditions of substance vaporization and condensation atoms on a substrate. The short- and medium-range order of the films atomic structure has been studied by X-ray diffraction analysis using the CuKα radiation (λ=1.5418 Angstrom) and by Raman spectroscopy. Raman spectra were measured at room temperature on Perkin-Elmer Spectrum GX Raman FT-IR Spectrometer (180 deg. backscattering). Vibrational modes were excited vertically polarized light of DPY Nd:YAG laser (1.064 μm). The radii of the first and second coordination spheres, number of the nearest neighbours of As and Se (S) atoms in the first coordination sphere, dimension of the medium-range order domain and 'quasi-period' in that region have been determined for the studied samples. The identification of the structural units in matrix of the film has been carried out, too. It is established that the films prepared by different methods have differences in the parameters of short- and medium range orders. It follows from the comparative analysis of Raman spectra that spectrum of RF films is significantly more complex than that of glass and TE films. The matrix of RF films contains, along with the structural units AsSe 3/2 (AsS 3/2 ) inherent in TE films and glass, other structural units with As and Se (S) excess. It may be

  4. The Effect of Cu:Ag Atomic Ratio on the Properties of Sputtered Cu–Ag Alloy Thin Films

    Directory of Open Access Journals (Sweden)

    Janghsing Hsieh

    2016-11-01

    Full Text Available Cu–Ag thin films with various atomic ratios were prepared using a co-sputtering technique, followed by rapid thermal annealing at various temperatures. The films’ structural, mechanical, and electrical properties were then characterized using X-ray diffractometry (XRD, atomic force microscopy (AFM, FESEM, nano-indentation, and TEM as functions of compositions and annealing conditions. In the as-deposited condition, the structure of these films transformed from a one-phase to a dual-phase state, and the resistivity shows a twin-peak pattern, which can be explained in part by Nordheim’s Rule and the miscibility gap of Cu–Ag alloy. After being annealed, the films’ resistivity followed the mixture rule in general, mainly due to the formation of a dual-phase structure containing Ag-rich and Cu-rich phases. The surface morphology and structure also varied as compositions and annealing conditions changed. The recrystallization of these films varied depending on Ag–Cu compositions. The annealed films composed of 40 at % to 60 at % Cu had higher hardness and lower roughness than those with other compositions. Particularly, the Cu50Ag50 film had the highest hardness after being annealed. From the dissolution testing, it was found that the Cu-ion concentration was about 40 times higher than that of Ag. The galvanic effect and over-saturated state could be the cause of the accelerated Cu dissolution and the reduced dissolution of the Ag.

  5. Evolution of Microstructure and Mechanical Properties of Oxide Dispersion Strengthened Steels Made from Water-Atomized Ferritic Powder

    Science.gov (United States)

    Arkhurst, Barton Mensah; Kim, Jeoung Han

    2018-05-01

    Nano-structured oxide dispersion strengthened (ODS) steels produced from a 410L stainless steel powder prepared by water-atomization was studied. The influences of Ti content and milling time on the microstructure and the mechanical properties were analysed. It was found that the ODS steels made from the Si bearing 410L powder contained Y-Ti-O, Y-Ti-Si-O, Y-Si-O, and TiO2 oxides. Most nanoparticles produced after 80 h of milling were aggregated nanoparticles; however, after 160 h of milling, most aggregated nanoparticles dissociated into smaller individual nanoparticles. Perfect mixing of Y and Ti was not achieved even after the longer milling time of 160 h; instead, the longer hours of milling rather resulted in Si incorporation into the Y-Ti-O rich nanoparticles and a change in the matrix morphology from an equiaxed microstructure to a tempered martensite-like microstructure. The overall micro-hardness of the ODS steel increased with the increase of milling time. After 80 and 160 h, the microhardnesses were over 400 HV, which primarily resulted from the finer dispersed nanoparticles and in part to the formation of martensitic phases. Tensile strength of the 410L ODS steels was comparable with that of ODS steel produced from gas-atomized powder.

  6. Investigating effects of nano-particles infiltration on mechanical properties of cell membrane using atomic force microscopy

    Science.gov (United States)

    Zhang, XiaoYue; Zhang, Yong; Zheng, Yue; Wang, Biao

    2012-06-01

    In this paper, we introduce our finding of the effects of C60 nanoparticles (NP) infiltration on mechanical properties of cell and its membrane. Atomic force microscopy (AFM) is used to perform indentation on both normal and C60 infiltrated red blood cells (RBC) to gain data of mechanical characteristics of the membrane. Our results show that the mechanical properties of human RBC membrane seem to be altered due to the presence of C60 NPs. The resistance and ultimate strength of the C60 infiltrated RBC membrane significantly decrease. We also explain the mechanism of how C60 NPs infiltration changes the mechanical properties of the cell membrane by predicting the structural change of the lipid bilayer caused by the C60 infiltration at molecular level and analyze the interactions among molecules in the lipid bilayer. The potential hazards and application of the change in mechanical characteristics of the RBCs membrane are also discussed. Nanotoxicity of C60 NPs may be significant for some biological cells.

  7. Effect of plasma CVD operating temperature on nanomechanical properties of TiC nanostructured coating investigated by atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Shanaghi, Ali, E-mail: alishanaghi@gmail.com [Materials Engineering Department, Faculty of Engineering, Malayer University, P.O. Box: 95863-65719, Malayer (Iran, Islamic Republic of); Rouhaghdam, Ali Reza Sabour, E-mail: sabour01@modares.ac.ir [Surface Engineering Laboratory, Materials Engineering Department, Faculty of Engineering, Tarbiat Modares University, P.O. Box: 14115-143, Tehran (Iran, Islamic Republic of); Ahangarani, Shahrokh, E-mail: sh.ahangarani@gmail.com [Advanced Materials and Renewable Energies Department, Iranian Research Organization for Science and Technology, P.O. Box 15815-3538, Tehran (Iran, Islamic Republic of); Chu, Paul K., E-mail: paul.chu@cityu.edu.hk [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)

    2012-09-15

    Highlights: ► The TiC{sub x} nanostructure coatings have been deposited by PACVD method. ► Dominant mechanism of growth structure at 490 °C is island-layer type. ► TiC{sub x} nanostructure coating applied at 490 °C, exhibits lowest friction coefficient. ► Young's moduli are 289.9, 400 and 187.6 GPa for 470, 490 and 510 °C, respectively. ► This higher elastic modulus and higher hardness of nanocoating obtain at 490 °C. -- Abstract: The structure, composition, and mechanical properties of nanostructured titanium carbide (TiC) coatings deposited on H{sub 11} hot-working tool steel by pulsed-DC plasma assisted chemical vapor deposition at three different temperatures are investigated. Nanoindentation and nanoscratch tests are carried out by atomic force microscopy to determine the mechanical properties such as hardness, elastic modulus, surface roughness, and friction coefficient. The nanostructured TiC coatings prepared at 490 °C exhibit lower friction coefficient (0.23) than the ones deposited at 470 and 510 °C. Increasing the deposition temperature reduces the Young's modulus and hardness. The overall superior mechanical properties such as higher hardness and lower friction coefficient render the coatings deposited at 490 °C suitable for wear resistant applications.

  8. Atomic layer deposition of cobalt carbide films and their magnetic properties using propanol as a reducing agent

    Energy Technology Data Exchange (ETDEWEB)

    Sarr, Mouhamadou, E-mail: sarrtapha44@yahoo.fr [Luxembourg Instituteof Science and Technology, 41, rue du Brill, L-4422 Belvaux (Luxembourg); Bahlawane, Naoufal; Arl, Didier [Luxembourg Instituteof Science and Technology, 41, rue du Brill, L-4422 Belvaux (Luxembourg); Dossot, Manuel [Laboratory of Physical Chemistry and Microbiology for the Environment, UMR 7564 CNRS-Université de Lorraine, 405 rue de Vandoeuvre, 54601 Villers-lès-Nancy (France); McRae, Edward [Institut Jean Lamour, UMR 7198CNRS-Université de Lorraine, FST, BP 70239, 54506 Vandoeuvre-lès-Nancy (France); Lenoble, Damien, E-mail: damien.lenoble@list.lu [Luxembourg Instituteof Science and Technology, 41, rue du Brill, L-4422 Belvaux (Luxembourg)

    2016-08-30

    Highlights: • Conformal carbon-Co-carbide thin films. • Chemically growth carbone-Co-carbide composite. • Tuneable magnetic properties. - Abstract: The investigation of highly conformal thin films using Atomic Layer Deposition (ALD) is driven by a variety of applications in modern technologies. In particular, the emergence of 3D memory device architectures requires conformal materials with tuneable magnetic properties. Here, nanocomposites of carbon, cobalt and cobalt carbide are deposited by ALD using cobalt acetylacetonate with propanol as a reducing agent. Films were grown by varying the ALD deposition parameters including deposition temperature and propanol exposure time. The morphology, the chemical composition and the crystalline structure of the cobalt carbide film were investigated. Vibrating Sample Magnetometer (VSM) measurements revealed magnetic hysteresis loops with a coercivity reaching 500 Oe and a maximal saturation magnetization of 0.9 T with a grain size less than 15 nm. Magnetic properties are shown to be tuneable by adjusting the deposition parameters that significantly affect the microstructure and the composition of the deposited films.

  9. Effect of plasma CVD operating temperature on nanomechanical properties of TiC nanostructured coating investigated by atomic force microscopy

    International Nuclear Information System (INIS)

    Shanaghi, Ali; Rouhaghdam, Ali Reza Sabour; Ahangarani, Shahrokh; Chu, Paul K.

    2012-01-01

    Highlights: ► The TiC x nanostructure coatings have been deposited by PACVD method. ► Dominant mechanism of growth structure at 490 °C is island-layer type. ► TiC x nanostructure coating applied at 490 °C, exhibits lowest friction coefficient. ► Young's moduli are 289.9, 400 and 187.6 GPa for 470, 490 and 510 °C, respectively. ► This higher elastic modulus and higher hardness of nanocoating obtain at 490 °C. -- Abstract: The structure, composition, and mechanical properties of nanostructured titanium carbide (TiC) coatings deposited on H 11 hot-working tool steel by pulsed-DC plasma assisted chemical vapor deposition at three different temperatures are investigated. Nanoindentation and nanoscratch tests are carried out by atomic force microscopy to determine the mechanical properties such as hardness, elastic modulus, surface roughness, and friction coefficient. The nanostructured TiC coatings prepared at 490 °C exhibit lower friction coefficient (0.23) than the ones deposited at 470 and 510 °C. Increasing the deposition temperature reduces the Young's modulus and hardness. The overall superior mechanical properties such as higher hardness and lower friction coefficient render the coatings deposited at 490 °C suitable for wear resistant applications.

  10. Atomic and molecular physics, physicochemical properties of biologically important structure, and high-voltage research

    International Nuclear Information System (INIS)

    Christophorou, L.G.; Allen, J.D.; Anderson, V.E.

    1976-01-01

    Research in atomic and molecular physics is reported. Studies included: experimental evidence for the existence of a Ramsauer-Townsend minimum in liquid methane and liquid argon; discovery of a Ramsauer-Townsend minimum in gaseous ethane and propane; motion of thermal electrons in n-alkane vapors; electron mobilities in high pressure gases; electron capture and drift in liquid media; electron attachment to molecules in dense gases; attachment of slow electrons to hexafluorobenzene; fragmentation of atmospheric halocarbons under electron impact; negative ion resonances and threshold electron excitation spectra of organic molecules; theoretical studies of negative-ion resonance states of organic molecules; kinetics of electron capture by sulfur hexafluoride in solution; interactions of slow electrons with benzene and benzene derivatives; Stokes and anti-Stokes fluorescence of 1 : 12-benzoperylene in solution; photoionization of molecules in liquid media; construction of high-voltage breakdown apparatus for gaseous insulation studies; measurements of the breakdown strengths of gaseous insulators and their relation to basic electron-collision processes; accuracy of the breakdown voltage measurements; and assembling basic data on electronegative gases of significance to breakdown

  11. Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties

    Science.gov (United States)

    Palmstrom, Axel F.; Santra, Pralay K.; Bent, Stacey F.

    2015-07-01

    Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

  12. On crystallization of polypropylene on atomically flat silicate substrate and relationship to mechanical properties

    International Nuclear Information System (INIS)

    Huang, H.Z.; Yuan, Q.; Misra, R.D.K.

    2011-01-01

    Research highlights: → Phyllosilicate was used to probe the nucleation and chain organization in thin films. → Crystal morphology was altered from leaf-like structure to fully developed spherulites. → The lamellae structure changed from well-oriented to cross-hatched implying epitaxial growth. → The good interfacial bonding favored by epitaxial crystallization is beneficial for toughness. - Abstract: Phyllosilicates including mica offer one of the easiest methods to obtain atomically flat surface of macroscopic size by cleavage. Thus, thin films of polypropylene crystallized at different pressure and as a function of polypropylene concentration were investigated. The objective was to probe the nucleation and chain organization in thin films on basal plane surface from the view point of relating the nucleation and growth process to the intergallery space between the clay layers. The crystal morphology was altered from leaf-like structure at high undercooling to fully developed spherulites at low undercooling. Furthermore, the lamellae structure change from well-oriented to cross-hatched with increase in the crystallization pressure was indicative of epitaxial growth between polymer matrix and mica surface. The possible epitaxial mechanism is discussed here. The study provides a method to explore the macro- and microstructure of polymer and epitaxy between polymer matrix and inorganic particle surface. The good interfacial bonding favored by epitaxial crystallization is beneficial for toughness.

  13. Contact-resonance atomic force microscopy for nanoscale elastic property measurements: Spectroscopy and imaging

    International Nuclear Information System (INIS)

    Stan, G.; Krylyuk, S.; Davydov, A.V.; Vaudin, M.D.; Bendersky, L.A.; Cook, R.F.

    2009-01-01

    Quantitative measurements of the elastic modulus of nanosize systems and nanostructured materials are provided with great accuracy and precision by contact-resonance atomic force microscopy (CR-AFM). As an example of measuring the elastic modulus of nanosize entities, we used the CR-AFM technique to measure the out-of-plane indentation modulus of tellurium nanowires. A size-dependence of the indentation modulus was observed for the investigated tellurium nanowires with diameters in the range 20-150 nm. Over this diameter range, the elastic modulus of the outer layers of the tellurium nanowires experienced significant enhancement due to a pronounced surface stiffening effect. Quantitative estimations for the elastic moduli of the outer and inner parts of tellurium nanowires of reduced diameter are made with a core-shell structure model. Besides localized elastic modulus measurements, we have also developed a unique CR-AFM imaging capability to map the elastic modulus over a micrometer-scale area. We used this CR-AFM capability to construct indentation modulus maps at the junction between two adjacent facets of a tellurium microcrystal. The clear contrast observed in the elastic moduli of the two facets indicates the different surface crystallography of these facets.

  14. Spark Plasma Sintering of a Gas Atomized Al7075 Alloy: Microstructure and Properties

    Directory of Open Access Journals (Sweden)

    Orsolya Molnárová

    2016-12-01

    Full Text Available The powder of an Al7075 alloy was prepared by gas atomization. A combination of cellular, columnar, and equiaxed dendritic-like morphology was observed in individual powder particles with continuous layers of intermetallic phases along boundaries. The cells are separated predominantly by high-angle boundaries, the areas with dendritic-like morphology usually have a similar crystallographic orientation. Spark plasma sintering resulted in a fully dense material with a microstructure similar to that of the powder material. The continuous layers of intermetallic phases are replaced by individual particles located along internal boundaries, coarse particles are formed at the surface of original powder particles. Microhardness measurements revealed both artificial and natural ageing behavior similar to that observed in ingot metallurgy material. The minimum microhardness of 81 HV, observed in the sample annealed at 300 °C, reflects the presence of coarse particles. The peak microhardness of 160 HV was observed in the sample annealed at 500 °C and then aged at room temperature. Compression tests confirmed high strength combined with sufficient plasticity. Annealing even at 500 °C does not significantly influence the distribution of grain sizes—about 45% of the area is occupied by grains with the size below 10 µm.

  15. Ab-initio study of thermodynamic properties of boron nanowire at atomic scale

    Science.gov (United States)

    Bhuyan, Prabal D.; Gupta, Sanjeev K.; Sonvane, Y.; Gajjar, P. N.

    2018-04-01

    In the present work, we have optimized ribbon like zigzag structure of boron (B) nanowire (NW) and investigated vibrational and thermodynamic properties using quasi-harmonic approximations (QHA). All positive phonon in the phonon dispersive curve have confirmed dynamical stability of ribbon B-NW. The thermodynamic properties, like Debye temperature, internal energy and specific heat, are calculated as a function of temperature. The variation of specific heat is proportional to T3 Debye law at lower temperature for B-NW, while it becomes constant above room temperature at 1200K; obeys Dulong-Petit's law. The high Debye temperature of 1120K is observed at ambient temperature, which can be attributed to high thermal conductivity. Our study shows that B-NW with high thermal conductivity could be the next generation electron connector for nanoscale electronic devices.

  16. Relationship between atomically related core levels and ground state properties of solids: first-principles calculations

    Czech Academy of Sciences Publication Activity Database

    Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín

    2008-01-01

    Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

  17. Atomic layer deposition of Al-incorporated Zn(O,S) thin films with tunable electrical properties

    International Nuclear Information System (INIS)

    Park, Helen Hejin; Jayaraman, Ashwin; Heasley, Rachel; Yang, Chuanxi; Hartle, Lauren; Gordon, Roy G.; Mankad, Ravin; Haight, Richard; Gunawan, Oki; Mitzi, David B.

    2014-01-01

    Zinc oxysulfide, Zn(O,S), films grown by atomic layer deposition were incorporated with aluminum to adjust the carrier concentration. The electron carrier concentration increased up to one order of magnitude from 10 19 to 10 20 cm −3 with aluminum incorporation and sulfur content in the range of 0 ≤ S/(Zn+Al) ≤ 0.16. However, the carrier concentration decreased by five orders of magnitude from 10 19 to 10 14 cm −3 for S/(Zn+Al) = 0.34 and decreased even further when S/(Zn+Al) > 0.34. Such tunable electrical properties are potentially useful for graded buffer layers in thin-film photovoltaic applications

  18. Atomic layer deposition of Al-incorporated Zn(O,S) thin films with tunable electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Park, Helen Hejin; Jayaraman, Ashwin; Heasley, Rachel; Yang, Chuanxi; Hartle, Lauren; Gordon, Roy G., E-mail: gordon@chemistry.harvard.edu [Harvard University, Cambridge, Massachusetts 02138 (United States); Mankad, Ravin; Haight, Richard; Gunawan, Oki [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Mitzi, David B. [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Duke University, Durham, North Carolina 27708 (United States)

    2014-11-17

    Zinc oxysulfide, Zn(O,S), films grown by atomic layer deposition were incorporated with aluminum to adjust the carrier concentration. The electron carrier concentration increased up to one order of magnitude from 10{sup 19} to 10{sup 20} cm{sup −3} with aluminum incorporation and sulfur content in the range of 0 ≤ S/(Zn+Al) ≤ 0.16. However, the carrier concentration decreased by five orders of magnitude from 10{sup 19} to 10{sup 14} cm{sup −3} for S/(Zn+Al) = 0.34 and decreased even further when S/(Zn+Al) > 0.34. Such tunable electrical properties are potentially useful for graded buffer layers in thin-film photovoltaic applications.

  19. Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties.

    Science.gov (United States)

    Tognetti, Vincent; Joubert, Laurent; Raucoules, Roman; De Bruin, Theodorus; Adamo, Carlo

    2012-06-07

    In this paper, we extend the work of Popelier and Logothetis [J. Organomet. Chem. 1998, 555, 101] on the characterization of agosticity by considerably enlarging the set of the studied organometallic molecules. To this aim, 23 representative complexes have been considered, including all first line transition metals at various oxidation states and exhibiting four types of agosticity (α, β, γ, and δ). From these examples, the concepts of agostic atom, agostic bond, and agostic interaction are defined and discussed, notably by advocating Bader's analysis of the electron density. The nature and the local properties of the bond critical points are then investigated, and the relationships with the main geometric parameters of the complexes are particularly examined. Moreover, new local descriptors based on kinetic energy densities are developed in order to provide new tools for bond characterization.

  20. Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

    Science.gov (United States)

    Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

    2018-02-01

    First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

  1. Atomic physics

    International Nuclear Information System (INIS)

    Held, B.

    1991-01-01

    This general book describes the change from classical physics to quantum physics. The first part presents atom evolution since antiquity and introduces fundamental quantities and elements of relativity. Experiments which have contributed to the evolution of knowledge on matter are analyzed in the second part. Applications of wave mechanics to the study of matter properties are presented in the third part [fr

  2. Tribological Properties of Nanometric Atomic Layer Depositions Applied on AISI 420 Stainless Steel

    Directory of Open Access Journals (Sweden)

    E. Marin

    2013-09-01

    Full Text Available Atomic Layer Deposition ( ALD is a modern technique that Allows to deposit nanometric, conformal coatings on almost any kind of substrates, from plastics to ceramic, metals or even composites. ALD coatings are not dependent on the morphology of the substrate and are only regulated by the composition of the precursors, the chamber temperature and the number of cycles. In this work, mono- and bi -layer nanometric, protective low-temperature ALD Coatings, based on Al2O3 and TiO2 were applied on AISI 420 Stainless Steel in orderto enhance its relatively low corrosion resistance in chloride containing environments. Tribological testing were also performed on the ALD coated AISI 420 in order to evaluate the wear and scratch resistance of these nanometric layers and thus evaluate their durability. Scratch tests were performed using a standard Rockwell C indenter, under a variable load condition, in order to evaluate the critical loading condition for each coating. Wear testing were performed using a stainless steel counterpart, in ball-on-discconfiguration, in order to measure the friction coefficient and wear to confront the resistance. All scratch tests scars and wear tracks were then observed by means of Scanning Electron Microscopy (SEM in order to understand the wear mechanisms that occurred on the sample surfaces. Corrosion testing, performed under immersion in 0.2 M NaCl solutions, clearly showed that the ALD coatings have a strong effect in protecting the Stainless Steel Substrate against corrosion, reducing the corrosion current density by two orders of magnitude.Tribological The preliminary results showed that ALD depositions obtained at low Temperatures have a brittle behavior caused by the amorphous nature of their structure, and thus undergo delamination phenomena during Scratch Testing at relatively low applied loads. During ball-on-disc testing, the coatings were removed from the substrate, in particular for monolayer ALD configurations

  3. Exact Lagrangian caps and non-uniruled Lagrangian submanifolds

    Science.gov (United States)

    Dimitroglou Rizell, Georgios

    2015-04-01

    We make the elementary observation that the Lagrangian submanifolds of C n , n≥3, constructed by Ekholm, Eliashberg, Murphy and Smith are non-uniruled and, moreover, have infinite relative Gromov width. The construction of these submanifolds involve exact Lagrangian caps, which obviously are non-uniruled in themselves. This property is also used to show that if a Legendrian submanifold inside a contactisation admits an exact Lagrangian cap, then its Chekanov-Eliashberg algebra is acyclic.

  4. Thermodynamic properties and atomic structure of Ca-based liquid alloys

    Science.gov (United States)

    Poizeau, Sophie

    To identify the most promising positive electrodes for Ca-based liquid metal batteries, the thermodynamic properties of diverse Ca-based liquid alloys were investigated. The thermodynamic properties of Ca-Sb alloys were determined by emf measurements. It was found that Sb as positive electrode would provide the highest voltage for Ca-based liquid metal batteries (1 V). The price of such a battery would be competitive for the grid-scale energy storage market. The impact of Pb, a natural impurity of Sb, was predicted successfully and confirmed via electrochemical measurements. It was shown that the impact on the open circuit voltage would be minor. Indeed, the interaction between Ca and Sb was demonstrated to be much stronger than between Ca and Pb using thermodynamic modeling, which explains why the partial thermodynamic properties of Ca would not vary much with the addition of Pb to Sb. However, the usage of the positive electrode would be reduced, which would limit the interest of a Pb-Sb positive electrode. Throughout this work, the molecular interaction volume model (MIVM) was used for the first time for alloys with thermodynamic properties showing strong negative deviation from ideality. This model showed that systems such as Ca-Sb have strong short-range order: Ca is most stable when its first nearest neighbors are Sb. This is consistent with what the more traditional thermodynamic model, the regular association model, would predict. The advantages of the MIVM are the absence of assumption regarding the composition of an associate, and the reduced number of fitting parameters (2 instead of 5). Based on the parameters derived from the thermodynamic modeling using the MIVM, a new potential of mixing for liquid alloys was defined to compare the strength of interaction in different Ca-based alloys. Comparing this trend with the strength of interaction in the solid state of these systems (assessed by the energy of formation of the intermetallics), the systems with

  5. Galvanomagnetic properties of atomically disordered compounds YBa2Cu3O7

    International Nuclear Information System (INIS)

    Kar'kin, A.E.; Goshchitskij, B.N.

    2001-01-01

    To clarify the peculiarities of the metal-dielectric transition (MDT) in the HTSC type compounds one investigated into the galvanomagnetic properties of YBa 2 Cu 3 O 7 polycrystalline specimens irradiated by fast neutrons under 80 K temperature with F = 2x10 19 cm -2 fluence and subsequent to their exposure to the isochronal annealings within 150-390 K temperature range. It was determined that temperature dependences of R H Hall coefficient and of MR magnetic resistances of YBa 2 Cu 3 O 7 polycrystalline compounds disordered by fast neutrons retained the anomalous properties peculiar to the HTSC type disordered compounds in spite of the fact that conductivity was not a metallic one. This behavior is explained by the fact that in the disordered compounds there are two co-existing electron phases with conductivity as to the localized and the metallic states. Concentration of metallic phase is lower than threshold of passing, that is why, conductivity of this system is of dielectric type while R H and MR have temperature dependences similar to metallic phase that are renormalized by magnitude [ru

  6. Studies on properties of low atomic number ceramics as limiter materials for fusion applications

    International Nuclear Information System (INIS)

    Thiele, B.A.; Hoven, H.; Koizlik, K.; Linke, J.; Wallure, E.

    1986-01-01

    The present study deals with thermal shock and erosion-redeposition behaviour of low-Z-bulk-ceramics: SiC, SiC + Si, SiC + 3% Al, SiC + 2% AlN, AlN, Si 3 N 4 , BN with graphite as reference material. Also included are substrate-coating systems: TiC coated graphite, Cr 2 C 3 coated graphite and TiN on Inconel. The properties are being investigated by electron beam and in-pile fusion machine tests in the KFA-Tokamak machine Textor. The electron-beam tests showed that sublimation was the dominant damaging effect for graphite, BN and SiN 4 . Materials with mediocre thermo-mechanical properties, such as SiC and AlN, showed cracks. The highest energy density values were tolerated by specimens of SiC alloyed with 2% AlN. In general, the in pile behaviour of the ceramics was comparable with the electron beam tests: BN and SiC + 2% AlN are at present regarded as the prime candidates for future irradiation tests. (author)

  7. Molecular dynamics simulation study of the influence of the lattice atom potential function upon atom ejection processes

    International Nuclear Information System (INIS)

    Harrison, D.E. Jr.; Webb, R.P.

    1982-01-01

    A molecular dynamics simulation has been used to investigate the sensitivity of atom ejection processes from a single-crystal target to changes in the atom-atom potential function. Four functions, three constructed from the Gibson potentials with Anderman's attractive well, and a fouth specifically developed for this investigation, were investigated in the Cu/Ar/sup +/ system over a range of ion energies from 1.0 to 10.0 kev with the KSE-B ion-atom potential. Well depths and widths also were varied. The calculations were done at normal incidence on the fcc (111) crystal orientation. Computed values were compared with experimental data where they exist. Sputtering yields, multimer yield ratios, layer yield ratios, and the ejected atom energy distribution vary systematically with the parameters of the atom-atom potential function. Calculations also were done with the modified Moliere function. Yields and other properties fall exactly into the positions predicted from the Born-Mayer function analysis. Simultaneous analysis of the ejected atom energy distribution and the ion energy dependence of the sputtering yield curve provides information about the parameters of both the wall and well portions of the atom-atom potential function

  8. Exact models for isotropic matter

    Science.gov (United States)

    Thirukkanesh, S.; Maharaj, S. D.

    2006-04-01

    We study the Einstein-Maxwell system of equations in spherically symmetric gravitational fields for static interior spacetimes. The condition for pressure isotropy is reduced to a recurrence equation with variable, rational coefficients. We demonstrate that this difference equation can be solved in general using mathematical induction. Consequently, we can find an explicit exact solution to the Einstein-Maxwell field equations. The metric functions, energy density, pressure and the electric field intensity can be found explicitly. Our result contains models found previously, including the neutron star model of Durgapal and Bannerji. By placing restrictions on parameters arising in the general series, we show that the series terminate and there exist two linearly independent solutions. Consequently, it is possible to find exact solutions in terms of elementary functions, namely polynomials and algebraic functions.

  9. Exact solutions to quadratic gravity

    Czech Academy of Sciences Publication Activity Database

    Pravda, Vojtěch; Pravdová, Alena; Podolský, J.; Švarc, J.

    2017-01-01

    Roč. 95, č. 8 (2017), č. článku 084025. ISSN 2470-0010 R&D Projects: GA ČR GB14-37086G Institutional support: RVO:67985840 Keywords : quadratic gravity * exact solutions * Kundt spacetimes Subject RIV: BA - General Mathematics OBOR OECD: Applied mathematics Impact factor: 4.568, year: 2016 https://journals.aps.org/prd/abstract/10.1103/PhysRevD.95.084025

  10. Exact solutions to quadratic gravity

    Czech Academy of Sciences Publication Activity Database

    Pravda, Vojtěch; Pravdová, Alena; Podolský, J.; Švarc, J.

    2017-01-01

    Roč. 95, č. 8 (2017), č. článku 084025. ISSN 2470-0010 R&D Projects: GA ČR GB14-37086G Institutional support: RVO:67985840 Keywords : quadratic gravity * exact solutions * Kundt spacetimes Subject RIV: BA - General Mathematics OBOR OECD: Applied mathematics Impact factor: 4.568, year: 2016 https://journals. aps .org/prd/abstract/10.1103/PhysRevD.95.084025

  11. Configurational properties of aromatic polyesters with sulfur atoms in their structure

    International Nuclear Information System (INIS)

    Riande, E.; Guzman, J.; Roman, J.S.

    1980-01-01

    The dipole moments of poly (thiodiethylene glycol terephthalate) chains were determined as a function of temperature by means of dielectric constant measurements in dioxane. The experimental results were found to be in fair agreement with theoretical results based on a rotational isomeric state model in which the required conformational energies were obtained from previous configurational analysis on poly(ethylene terephthalate), poly(diethylene glycol terephthalate) and poly(thiodiethylene glycol). Since poly(thiodiethylene glycol terephthalate) can be considered an alternating copolymer of ethylene terephthalate and thioethylene units, its configuration-dependent properties were compared with those of poly(ethylene terephthalate) and poly(ethylene sulfide). It was found the flexibility of the copolymer, as expressed by the partition function, intermediate to that of its parent homopolymers. The theoretical results also indicate that the dimensions of poly(thiodiethylene glycol) are similar to those of poly(ethylene terephthalate) while its dipole moment ratio resembles that of poly

  12. Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

    CERN Multimedia

    Koester, U H; Kalaninova, Z; Imai, N

    2007-01-01

    We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

  13. First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

    International Nuclear Information System (INIS)

    Zhang Zhao-Fu; Zhou Tie-Ge; Zhao Hai-Yang; Wei Xiang-Lei

    2014-01-01

    The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C 3v and D 3h . The symmetry will deviate from exact C 3v and D 3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μ B for Lu, Ta and Ir; 1μ B for Hf, W, Pt and Hg; 2μ B for Re and Au; and 3μ B for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries. (condensed matter: structural, mechanical, and thermal properties)

  14. Criteria for exact qudit universality

    International Nuclear Information System (INIS)

    Brennen, Gavin K.; O'Leary, Dianne P.; Bullock, Stephen S.

    2005-01-01

    We describe criteria for implementation of quantum computation in qudits. A qudit is a d-dimensional system whose Hilbert space is spanned by states vertical bar 0>, vertical bar 1>, ..., vertical bar d-1>. An important earlier work [A. Muthukrishnan and C.R. Stroud, Jr., Phys. Rev. A 62, 052309 (2000)] describes how to exactly simulate an arbitrary unitary on multiple qudits using a 2d-1 parameter family of single qudit and two qudit gates. That technique is based on the spectral decomposition of unitaries. Here we generalize this argument to show that exact universality follows given a discrete set of single qudit Hamiltonians and one two-qudit Hamiltonian. The technique is related to the QR-matrix decomposition of numerical linear algebra. We consider a generic physical system in which the single qudit Hamiltonians are a small collection of H jk x =(ℎ/2π)Ω(vertical bar k> jk y =(ℎ/2π)Ω(i vertical bar k> jk x,y are allowed Hamiltonians. One qudit exact universality follows iff this graph is connected, and complete universality results if the two-qudit Hamiltonian H=(ℎ/2π)Ω vertical bar d-1,d-1> 87 Rb and construct an optimal gate sequence using Raman laser pulses

  15. Engineering the mechanical properties of ultrabarrier films grown by atomic layer deposition for the encapsulation of printed electronics

    International Nuclear Information System (INIS)

    Bulusu, A.; Singh, A.; Kim, H.; Wang, C. Y.; Dindar, A.; Fuentes-Hernandez, C.; Kippelen, B.; Cullen, D.; Graham, S.

    2015-01-01

    Direct deposition of barrier films by atomic layer deposition (ALD) onto printed electronics presents a promising method for packaging devices. Films made by ALD have been shown to possess desired ultrabarrier properties, but face challenges when directly grown onto surfaces with varying composition and topography. Challenges include differing nucleation and growth rates across the surface, stress concentrations from topography and coefficient of thermal expansion mismatch, elastic constant mismatch, and particle contamination that may impact the performance of the ALD barrier. In such cases, a polymer smoothing layer may be needed to coat the surface prior to ALD barrier film deposition. We present the impact of architecture on the performance of aluminum oxide (Al 2 O 3 )/hafnium oxide (HfO 2 ) ALD nanolaminate barrier films deposited on fluorinated polymer layer using an optical calcium (Ca) test under damp heat. It is found that with increasing polymer thickness, the barrier films with residual tensile stress are prone to cracking resulting in rapid failure of the Ca sensor at 50 °C/85% relative humidity. Inserting a SiN x layer with residual compressive stress between the polymer and ALD layers is found to prevent cracking over a range of polymer thicknesses with more than 95% of the Ca sensor remaining after 500 h of testing. These results suggest that controlling mechanical properties and film architecture play an important role in the performance of direct deposited ALD barriers

  16. Engineering the mechanical properties of ultrabarrier films grown by atomic layer deposition for the encapsulation of printed electronics

    Energy Technology Data Exchange (ETDEWEB)

    Bulusu, A.; Singh, A.; Kim, H. [Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Wang, C. Y.; Dindar, A.; Fuentes-Hernandez, C.; Kippelen, B. [School of Electrical and Computer Engineering, Georgia Institute of Technology, and Center for Organic Photonics and Electronics, Atlanta, Georgia 30332 (United States); Cullen, D. [Oak Ridge National Laboratory, P.O. Box 2008 MS-6064, Oak Ridge, Tennessee 37831 (United States); Graham, S., E-mail: sgraham@gatech.edu [Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Oak Ridge National Laboratory, P.O. Box 2008 MS-6064, Oak Ridge, Tennessee 37831 (United States)

    2015-08-28

    Direct deposition of barrier films by atomic layer deposition (ALD) onto printed electronics presents a promising method for packaging devices. Films made by ALD have been shown to possess desired ultrabarrier properties, but face challenges when directly grown onto surfaces with varying composition and topography. Challenges include differing nucleation and growth rates across the surface, stress concentrations from topography and coefficient of thermal expansion mismatch, elastic constant mismatch, and particle contamination that may impact the performance of the ALD barrier. In such cases, a polymer smoothing layer may be needed to coat the surface prior to ALD barrier film deposition. We present the impact of architecture on the performance of aluminum oxide (Al{sub 2}O{sub 3})/hafnium oxide (HfO{sub 2}) ALD nanolaminate barrier films deposited on fluorinated polymer layer using an optical calcium (Ca) test under damp heat. It is found that with increasing polymer thickness, the barrier films with residual tensile stress are prone to cracking resulting in rapid failure of the Ca sensor at 50 °C/85% relative humidity. Inserting a SiN{sub x} layer with residual compressive stress between the polymer and ALD layers is found to prevent cracking over a range of polymer thicknesses with more than 95% of the Ca sensor remaining after 500 h of testing. These results suggest that controlling mechanical properties and film architecture play an important role in the performance of direct deposited ALD barriers.

  17. Surface and electron emission properties of hydrogen-free diamond-like carbon films investigated by atomic force microscopy

    International Nuclear Information System (INIS)

    Liu Dongping; Zhang, Sam; Ong, S.-E.; Benstetter, Guenther; Du Hejun

    2006-01-01

    In this study, we have deposited hydrogen-free diamond-like carbon (DLC) films by using DC magnetron sputtering of graphite target at various r.f. bias voltages. Surface and nanoscale emission properties of these DLC films have been investigated using a combination of atomic force microscopy (AFM)-based nanowear tests and conducting-AFM, by simultaneously measuring the topography and the conductivity of the samples. Nanowear tests show that these DLC films are covered with the thin (1.5-2.0 nm) graphite-like layers at surfaces. Compared to the film bulk structure, the graphite-like surface layers are more conductive. The graphite-like surface layers significantly influence the electron emission properties of these films. Low-energy carbon species can be responsible for the formation of graphite-like surface layers. Nanoscale electron emission measurements have revealed the inhomogeneous emission nature of these films. The low-field emission from these films can be attributed to the existence of sp 2 -configured nanoclusters inside the films

  18. Influence of binder system and temperature on rheological properties of water atomized 316L powder injection moulding feedstocks

    Directory of Open Access Journals (Sweden)

    Uğur GÖKMEN

    2016-02-01

    Full Text Available In order to obtain a proper powder injection molding the rheological behavior of feedstocks should be known. To determine the binder effect on the rheological behavior of 316L stainless steel powders feedstock two different feedstock were prepared. In the current experiments water atomized 316L stainless steel powders (-20 µm were used. Two types of binders, one of which is mainly paraffin wax can be dissolved in heptane and the other Polietilenglikol (PEG based and can be dissolved in water, were used. Polypropylene was used as binder and steric acid was used as lubricant for both binder systems as skeleton binder. Dry binder system were mixed for 30 min in a three dimensional Turbola. Capillary rheometer was used to characterize the rheological properties of feed stocks at 150-200 °C and a pressures of 0.165-2.069 MPa. Powder loading capacity of PEG and PW based feed stocks were found to be %55 and %61 respectively. The lowest viscosity of PEG and PW based feed stocks were found to be 304.707 Pa.s and 48.857 Pa.s respectively.Keywords: PIM, Binder, Rheological properties

  19. Imaging and measuring the rituximab-induced changes of mechanical properties in B-lymphoma cells using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Li, Mi [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Graduate University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Lianqing, E-mail: lqliu@sia.cn [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Xi, Ning, E-mail: xin@egr.msu.edu [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Department of Electrical and Computer Engineering, Michigan State University, East Lansing, MI 48824 (United States); Wang, Yuechao; Dong, Zaili [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Tabata, Osamu [Department of Micro Engineering, Kyoto University, Kyoto 606-8501 (Japan); Xiao, Xiubin [Department of Lymphoma, Affiliated Hospital of Military Medical Academy of Sciences, Beijing 100071 (China); Zhang, Weijing, E-mail: zhangwj3072@163.com [Department of Lymphoma, Affiliated Hospital of Military Medical Academy of Sciences, Beijing 100071 (China)

    2011-01-14

    Research highlights: {yields} Single B-lymphoma living cells were imaged by AFM with the assistance of microfabricated pillars. {yields} The apoptosis of B-lymphoma cells triggered by rituximab without cross-linking was observed by AO/EB double fluorescent staining. {yields} The B-lymphoma cells became dramatically softer after adding rituximab. -- Abstract: The topography and mechanical properties of single B-lymphoma cells have been investigated by atomic force microscopy (AFM). With the assistance of microfabricated patterned pillars, the surface topography and ultrastructure of single living B-lymphoma cell were visualized by AFM. The apoptosis of B-lymphoma cells induced by rituximab alone was observed by acridine orange/ethidium bromide (AO/EB) double fluorescent staining. The rituximab-induced changes of mechanical properties in B-lymphoma cells were measured dynamically and the results showed that B-lymphoma cells became dramatically softer after incubation with rituximab. These results can improve our understanding of rituximab'effect and will facilitate the further investigation of the underlying mechanisms.

  20. Atomic interferometry

    International Nuclear Information System (INIS)

    Baudon, J.; Robert, J.

    2004-01-01

    Since the theoretical works of L. De Broglie (1924) and the famous experiment of Davisson and Germer (1927), we know that a wave is linked with any particle of mass m by the relation λ = h/(mv), where λ is the wavelength, v the particle velocity and h is the Planck constant. The basic principle of the interferometry of any material particle, atom, molecule or aggregate is simple: using a simple incident wave, several mutually consistent waves (with well-defined relative phases) are generated and controllable phase-shifts are introduced between them in order to generate a wave which is the sum of the previous waves. An interference figure is obtained which consists in a succession of dark and bright fringes. The atomic interferometry is based on the same principle but involves different techniques, different wave equations, but also different beams, sources and correlations which are described in this book. Because of the small possible wavelengths and the wide range of possible atomic interactions, atomic interferometers can be used in many domains from the sub-micron lithography to the construction of sensors like: inertial sensors, gravity-meters, accelerometers, gyro-meters etc. The first chapter is a preliminary study of the space and time diffraction of atoms. The next chapters is devoted to the description of slit, light separation and polarization interferometers, and the last chapter treats of the properties of Bose-Einstein condensates which are interesting in atomic interferometry. (J.S.)

  1. Atomic level structural modulation during the structural relaxation and its effect on magnetic properties of Fe81Si4B10P4Cu1 nanocrystalline alloy

    Science.gov (United States)

    Cao, C. C.; Zhu, L.; Meng, Y.; Zhai, X. B.; Wang, Y. G.

    2018-06-01

    The evolution of local structure and defects in the Fe81Si4B10P4Cu1 amorphous alloy during the structural relaxation has been investigated by Mössbauer spectroscopy, positron annihilation lifetime spectroscopy and transmission electron microscopy to explore their effects on magnetic properties of the nanocrystalline. The atomic rearrangements at the early stage of the structural relaxation cause the density increase of the amorphous matrix, but the subsequent atomic rearrangements contribute to the transformation of Fe3B-like atomic arrangements to FeB-like ones with the temperature increasing. As the structural relaxation processes, the released Fe atoms both from Fe3B- and Fe3P-like atomic arrangements result in the formation of new Fe clusters and the increase of Fe-Fe coordination number in the existing Fe clusters and the nucleation sites for α-Fe gradually increase, both of which promote the crystallization. However, the homogeneity of amorphous matrix will be finally destroyed under excessive relaxation temperature, which coarsens nanograins during the crystallization instead. Therefore, soft magnetic properties of the Fe81Si4B10P4Cu1 nanocrystalline alloy can be improved by pre-annealing the amorphous precursor at an appropriate temperature due to the atomic level structural optimization.

  2. Optical and Excitonic Properties of Atomically Thin Transition-Metal Dichalcogenides

    Science.gov (United States)

    Berkelbach, Timothy C.; Reichman, David R.

    2018-03-01

    Starting with the isolation of a single sheet of graphene, the study of layered materials has been one of the most active areas of condensed matter physics, chemistry, and materials science. Single-layer transition-metal dichalcogenides are direct-gap semiconducting analogs of graphene that exhibit novel electronic and optical properties. These features provide exciting opportunities for the discovery of both new fundamental physical phenomena as well as innovative device platforms. Here, we review the progress associated with the creation and use of a simple microscopic framework for describing the optical and excitonic behavior of few-layer transition-metal dichalcogenides, which is based on symmetry, band structure, and the effective interactions between charge carriers in these materials. This approach provides an often quantitative account of experiments that probe the physics associated with strong electron–hole interactions in these quasi two-dimensional systems and has been successfully employed by many groups to both describe and predict emergent excitonic behavior in these layered semiconducting systems.

  3. Determination of the positions of aluminum atoms introduced into SSZ-35 and the catalytic properties of the generated Brønsted acid sites.

    Science.gov (United States)

    Miyaji, Akimitsu; Kimura, Nobuhiro; Shiga, Akinobu; Hayashi, Yoshihiro; Nishitoba, Toshiki; Motokura, Ken; Baba, Toshihide

    2017-03-01

    The positions of aluminum (Al) atoms in SSZ-35 together with the characteristics of the generated protons were investigated by 27 Al multiple quantum magic-angle spinning (MQ-MAS), 29 Si MAS, and 1 H MAS NMR data analyses accompanied by a variable temperature 1 H MAS NMR analysis. The origin of the acidic -OH groups (Brønsted acid sites) generated by introducing Al atoms into the T sites was investigated and the T sites introduced into the Al atoms were revealed. To further determine the catalytic properties of the acidic protons generated in SSZ-35, the influence of the concentration of the Al atoms on the catalytic activity and selectivity during the transformation of toluene was examined.

  4. Atomic column resolved electron energy-loss spectroscopy

    International Nuclear Information System (INIS)

    Duscher, G.; Pennycook, S.J.; Browning, N.D.

    1998-01-01

    Spatially resolved electron energy-loss spectroscopy (EELS) is rapidly developing into a unique and powerful tool to characterize internal interfaces. Because atomic column resolved Z-contrast imaging can be performed simultaneously with EELS in the scanning transmission electron microscope, this combination allows the atomic structure to be correlated with the electronic structure, and thus the local properties of interfaces or defects can be determined directly. However, the ability to characterize interfaces and defects at that level requires not only high spatial resolution but also the exact knowledge of the beam location, from where the spectrum is obtained. Here we discuss several examples progressing from cases where the limitation in spatial resolution is given by the microscopes or the nature of the sample, to one example of impurity atoms at a grain boundary, which show intensity and fine structure changes from atomic column to atomic column. Such data can be interpreted as changes in valence of the impurity, depending on its exact site in the boundary plane. Analysis ofthis nature is a valuable first step in understanding the microscopic structural, optical and electronic properties of materials. (orig.)

  5. Spouted bed drying of Bauhinia forficata link extract: the effects of feed atomizer position and operating conditions on equipment performance and product properties

    Directory of Open Access Journals (Sweden)

    C. R. F. Souza

    2005-06-01

    Full Text Available In this paper the effects of feed atomizer position and operating conditions on equipment performance (accumulation rate, product recovery, elutriation and thermal efficiency and product properties (moisture content, size distribution, flavonoid degradation and flow properties during spouted bed drying of Bauhinia forficata Link extract are evaluated. The parameters studied were the position of the atomizer system (top spray or bottom spray, the inlet temperature of the spouting gas (80 and 150oC and the feed mass flow rate of concentrated extract relative to the evaporation capacity of the dryer, Ws/Wmax (15 to 100%. Higher accumulation rate values were obtained with the atomizer placed at the bottom of the bed. In this configuration, the accumulation rate increases with the increase in the Ws/Wmax ratio. The best drying performance was obtained for the top spray configuration.

  6. Effect of thermo-mechanical refining pressure on the properties of wood fibers as measured by nanoindentation and atomic force microscopy

    Science.gov (United States)

    Cheng Xing; Siqun Wang; George M. Pharr; Leslie H. Groom

    2008-01-01

    Refined wood fibers of a 54-year-old loblolly pine (Pinus taeda L.) mature wood were investigated by nanoindentation and atomic force microscopy (AFM). The effect of steam pressure, in the range of 2?18 bar, during thermomechanical refining was investigated and the nanomechanical properties and nano- or micro-level damages of the cell wall were...

  7. Acrylamide-b-N-isopropylacrylamide block copolymers : Synthesis by atomic transfer radical polymerization in water and the effect of the hydrophilic-hydrophobic ratio on the solution properties

    NARCIS (Netherlands)

    Wever, Diego Armando Z.; Ramalho, Graham; Picchioni, Francesco; Broekhuis, Antonius Augustinus

    2014-01-01

    A series of block copolymers of acrylamide and N-isopropylacrylamide (NIPAM) characterized by different ratios between the length of the two blocks have been prepared through atomic transfer radical polymerization in water at room temperature. The solution properties of the block copolymers were

  8. Exact constants in approximation theory

    CERN Document Server

    Korneichuk, N

    1991-01-01

    This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base

  9. Influence of ion/atom arrival ratio on structure and optical properties of AlN films by ion beam assisted deposition

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Jian-ping [Department of Energy Material and Technology, General Research Institute for Nonferrous Metals, Beijing 100088 (China); School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China); Fu, Zhi-qiang, E-mail: fuzq@cugb.edu.cn [School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China); Liu, Xiao-peng [Department of Energy Material and Technology, General Research Institute for Nonferrous Metals, Beijing 100088 (China); Yue, Wen; Wang, Cheng-biao [School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China)

    2014-10-30

    Highlights: • AlN films were fabricated by dual ion beam sputtering. • Chemical bond status and phase composition of the films were studied by XPS and XRD. • Optical constants were measured by spectroscopic ellipsometry. • Influence of ion/atom arrival ratio on the films was studied. - Abstract: In order to improve the optical properties of AlN films, the influence of the ion/atom arrival ratio on the structure and optical characteristics of AlN films deposited by dual ion beam sputtering was studied by using X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, spectroscopic ellipsometry and UV–vis spectroscopy. The films prepared at the ion/atom arrival ratio of 1.4 are amorphous while the crystalline quality is improved with the increase of the ion/atom arrival ratio. The films deposited at the ion/atom arrival ratio of no less than 1.8 have an approximately stoichiometric ratio and mainly consist of aluminum nitride with little aluminum oxynitride, while metallic aluminum component appears in the films deposited at the ion/atom arrival ratio of 1.4. When the ion/atom arrival ratio is not less than 1.8, films are smooth, high transmitting and dense. The films prepared with high ion/atom arrival ratio (≥1.8) display the characteristic of a dielectric. The films deposited at the ion/atom arrival ratio of 1.4 are coarse, opaque and show characteristic of cermet.

  10. Polygons of differential equations for finding exact solutions

    International Nuclear Information System (INIS)

    Kudryashov, Nikolai A.; Demina, Maria V.

    2007-01-01

    A method for finding exact solutions of nonlinear differential equations is presented. Our method is based on the application of polygons corresponding to nonlinear differential equations. It allows one to express exact solutions of the equation studied through solutions of another equation using properties of the basic equation itself. The ideas of power geometry are used and developed. Our approach has a pictorial interpretation, which is illustrative and effective. The method can be also applied for finding transformations between solutions of differential equations. To demonstrate the method application exact solutions of several equations are found. These equations are: the Korteveg-de Vries-Burgers equation, the generalized Kuramoto-Sivashinsky equation, the fourth-order nonlinear evolution equation, the fifth-order Korteveg-de Vries equation, the fifth-order modified Korteveg-de Vries equation and the sixth-order nonlinear evolution equation describing turbulent processes. Some new exact solutions of nonlinear evolution equations are given

  11. Exact Solutions to a Combined sinh-cosh-Gordon Equation

    International Nuclear Information System (INIS)

    Wei Long

    2010-01-01

    Based on a transformed Painleve property and the variable separated ODE method, a function transformation method is proposed to search for exact solutions of some partial differential equations (PDEs) with hyperbolic or exponential functions. This approach provides a more systematical and convenient handling of the solution process of this kind of nonlinear equations. Its key point is to eradicate the hyperbolic or exponential terms by a transformed Painleve property and reduce the given PDEs to a variable-coefficient ordinary differential equations, then we seek for solutions to the resulting equations by some methods. As an application, exact solutions for the combined sinh-cosh-Gordon equation are formally derived. (general)

  12. Exact axially symmetric galactic dynamos

    Science.gov (United States)

    Henriksen, R. N.; Woodfinden, A.; Irwin, J. A.

    2018-05-01

    We give a selection of exact dynamos in axial symmetry on a galactic scale. These include some steady examples, at least one of which is wholly analytic in terms of simple functions and has been discussed elsewhere. Most solutions are found in terms of special functions, such as associated Lagrange or hypergeometric functions. They may be considered exact in the sense that they are known to any desired accuracy in principle. The new aspect developed here is to present scale-invariant solutions with zero resistivity that are self-similar in time. The time dependence is either a power law or an exponential factor, but since the geometry of the solution is self-similar in time we do not need to fix a time to study it. Several examples are discussed. Our results demonstrate (without the need to invoke any other mechanisms) X-shaped magnetic fields and (axially symmetric) magnetic spiral arms (both of which are well observed and documented) and predict reversing rotation measures in galaxy haloes (now observed in the CHANG-ES sample) as well as the fact that planar magnetic spirals are lifted into the galactic halo.

  13. Improved interface and electrical properties of atomic layer deposited Al2O3/4H-SiC

    Science.gov (United States)

    Suvanam, Sethu Saveda; Usman, Muhammed; Martin, David; Yazdi, Milad. G.; Linnarsson, Margareta; Tempez, Agnès; Götelid, Mats; Hallén, Anders

    2018-03-01

    In this paper we demonstrate a process optimization of atomic layer deposited Al2O3 on 4H-SiC resulting in an improved interface and electrical properties. For this purpose the samples have been treated with two pre deposition surface cleaning processes, namely CP1 and CP2. The former is a typical surface cleaning procedure used in SiC processing while the latter have an additional weak RCA1 cleaning step. In addition to the cleaning and deposition, the effects of post dielectric annealing (PDA) at various temperatures in N2O ambient have been investigated. Analyses by scanning electron microscopy show the presence of structural defects on the Al2O3 surface after annealing at 500 and 800 °C. These defects disappear after annealing at 1100 °C, possibly due to densification of the Al2O3 film. Interface analyses have been performed using X-ray photoelectron spectroscopy (XPS) and time-of-flight medium energy ion scattering (ToF MEIS). Both these measurements show the formation of an interfacial SiOx (0 < x < 2) layer for both the CP1 and CP2, displaying an increased thickness for higher temperatures. Furthermore, the quality of the sub-oxide interfacial layer was found to depend on the pre deposition cleaning. In conclusion, an improved interface with better electrical properties is shown for the CP2 sample annealed at 1100 °C, resulting in lower oxide charges, strongly reduced flatband voltage and leakage current, as well as higher breakdown voltage.

  14. Imaging by atomic force microscopy of the properties difference of the layers covering the facets created during SIMS analysis

    Energy Technology Data Exchange (ETDEWEB)

    Fares, B., E-mail: boubker.fares@hotmail.fr [Université Mohammed V-Agdal, Faculté des Sciences, LPM, B.P. 1014 Rabat (Morocco); Gautier, B.; Albertini, D. [Institut des Nanotechnologies de Lyon, UMR CNRS 5511, Université de Lyon, 7 Avenue Capelle, 69621 Villeurbanne (France); Mzerd, A.; Loghmarti, M. [Université Mohammed V-Agdal, Faculté des Sciences, LPM, B.P. 1014 Rabat (Morocco)

    2014-07-01

    Atomic force microscopy (AFM) is used in tapping mode in order to study the roughness created in the crater bottom during secondary ions mass spectrometry (SIMS) analysis in silicon, using O{sub 2}{sup +} primary ions without flooding. Previous studies of the chemical composition of the facets created during the analysis have lead to the conclusion that the facets oriented toward the O{sub 2}{sup +} beam during the ionic bombardment were close to SiO{sub 2} in composition, while the facets hidden from the beam were covered with a sub-stoichiometric oxide SiO{sub x} (with x < 2). We show that the AFM phase contrast during tapping mode observation of the facets reflects this composition difference, revealing a sharp contrast between the facets. The observed contrast may arise from the different chemical composition of the facets, leading to a different energy dissipation of the tip/sample system over Si and SiO{sub 2} due to the different properties of the materials (hardness, adhesion, etc.). As a comparison, an observation of a surface covered with SiO{sub 2} and Si (SiO{sub 2} deposed with a 90 nm or 4 nm thickness, and partially removed from a Si surface) shows the same kind of contrast.

  15. Effect of substrates and thickness on optical properties in atomic layer deposition grown ZnO thin films

    Science.gov (United States)

    Pal, Dipayan; Singhal, Jaya; Mathur, Aakash; Singh, Ajaib; Dutta, Surjendu; Zollner, Stefan; Chattopadhyay, Sudeshna

    2017-11-01

    Atomic Layer Deposition technique was used to grow high quality, very low roughness, crystalline, Zinc Oxide (ZnO) thin films on silicon (Si) and fused quartz (SiO2) substrates to study the optical properties. Spectroscopic ellipsometry results of ZnO/Si system, staggered type-II quantum well, demonstrate that there is a significant drop in the magnitudes of both the real and imaginary parts of complex dielectric constants and in near-band gap absorption along with a blue shift of the absorption edge with decreasing film thickness at and below ∼20 nm. Conversely, UV-vis absorption spectroscopy of ZnO/SiO2, thin type-I quantum well, consisting of a narrower-band gap semiconductor grown on a wider-band gap (insulator) substrate, shows the similar thickness dependent blue-shift of the absorption edge but with an increase in the magnitude of near-band gap absorption with decreasing film thickness. Thickness dependent blue shift, energy vs. 1/d2, in two different systems, ZnO/Si and ZnO/SiO2, show a difference in their slopes. The observed phenomena can be consistently explained by the corresponding exciton (or carrier/s) deconfinement and confinement effects at the ZnO/Si and ZnO/SiO2 interface respectively, where Tanguy-Elliott amplitude pre-factor plays the key role through the electron-hole overlap factor at the interface.

  16. Morphology, composition and electrical properties of SnO{sub 2}:Cl thin films grown by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hsyi-En, E-mail: sean@mail.stust.edu.tw; Wen, Chia-Hui; Hsu, Ching-Ming [Department of Electro-Optical Engineering, Southern Taiwan University of Science and Technology, Tainan 71005, Taiwan (China)

    2016-01-15

    Chlorine doped SnO{sub 2} thin films were prepared using atomic layer deposition at temperatures between 300 and 450 °C using SnCl{sub 4} and H{sub 2}O as the reactants. Composition, structure, surface morphology, and electrical properties of the as-deposited films were examined. Results showed that the as-deposited SnO{sub 2} films all exhibited rutile structure with [O]/[Sn] ratios between 1.35 and 1.40. The electrical conductivity was found independent on [O]/[Sn] ratio but dependent on chlorine doping concentration, grain size, and surface morphology. The 300 °C-deposited film performed a higher electrical conductivity of 315 S/cm due to its higher chlorine doping level, larger grain size, and smoother film surface. The existence of Sn{sup 2+} oxidation state was demonstrated to minimize the effects of chlorine on raising the electrical conductivity of films.

  17. Impacts of oxidants in atomic layer deposition method on Al2O3/GaN interface properties

    Science.gov (United States)

    Taoka, Noriyuki; Kubo, Toshiharu; Yamada, Toshikazu; Egawa, Takashi; Shimizu, Mitsuaki

    2018-01-01

    The electrical interface properties of GaN metal-oxide-semiconductor (MOS) capacitors with an Al2O3 gate insulator formed by atomic layer deposition method using three kinds of oxidants were investigated by the capacitance-voltage technique, Terman method, and conductance method. We found that O3 and the alternate supply of H2O and O3 (AS-HO) are effective for reducing the interface trap density (D it) at the energy range of 0.15 to 0.30 eV taking from the conduction band minimum. On the other hand, we found that surface potential fluctuation (σs) induced by interface charges for the AS-HO oxidant is much larger than that for a Si MOS capacitor with a SiO2 layer formed by chemical vapor deposition despite the small D it values for the AS-HO oxidant compared with the Si MOS capacitor. This means that the total charged center density including the fixed charge density, charged slow trap density, and charged interface trap density for the GaN MOS capacitor is higher than that for the Si MOS capacitor. Therefore, σs has to be reduced to improve the performances and reliability of GaN devices with the Al2O3/GaN interfaces.

  18. Imaging and measuring the biophysical properties of Fc gamma receptors on single macrophages using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Li, Mi [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Lianqing, E-mail: lqliu@sia.cn [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Xi, Ning [Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Hong Kong (China); Wang, Yuechao [State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016 (China); Xiao, Xiubin [Department of Lymphoma, Affiliated Hospital of Military Medical Academy of Sciences, Beijing 100071 (China); Zhang, Weijing, E-mail: zhangwj3072@163.com [Department of Lymphoma, Affiliated Hospital of Military Medical Academy of Sciences, Beijing 100071 (China)

    2013-09-06

    Highlights: •Nanoscale cellular ultra-structures of macrophages were observed. •The binding affinities of FcγRs were measured directly on macrophages. •The nanoscale distributions of FcγRs were mapped on macrophages. -- Abstract: Fc gamma receptors (FcγR), widely expressed on effector cells (e.g., NK cells, macrophages), play an important role in clinical cancer immunotherapy. The binding of FcγRs to the Fc portions of antibodies that are attached to the target cells can activate the antibody-dependent cell-mediated cytotoxicity (ADCC) killing mechanism which leads to the lysis of target cells. In this work, we used atomic force microscopy (AFM) to observe the cellular ultra-structures and measure the biophysical properties (affinity and distribution) of FcγRs on single macrophages in aqueous environments. AFM imaging was used to obtain the topographies of macrophages, revealing the nanoscale cellular fine structures. For molecular interaction recognition, antibody molecules were attached onto AFM tips via a heterobifunctional polyethylene glycol (PEG) crosslinker. With AFM single-molecule force spectroscopy, the binding affinities of FcγRs were quantitatively measured on single macrophages. Adhesion force mapping method was used to localize the FcγRs, revealing the nanoscale distribution of FcγRs on local areas of macrophages. The experimental results can improve our understanding of FcγRs on macrophages; the established approach will facilitate further research on physiological activities involved in antibody-based immunotherapy.

  19. Electrical and materials properties of ZrO2 gate dielectrics grown by atomic layer chemical vapor deposition

    Science.gov (United States)

    Perkins, Charles M.; Triplett, Baylor B.; McIntyre, Paul C.; Saraswat, Krishna C.; Haukka, Suvi; Tuominen, Marko

    2001-04-01

    Structural and electrical properties of gate stack structures containing ZrO2 dielectrics were investigated. The ZrO2 films were deposited by atomic layer chemical vapor deposition (ALCVD) after different substrate preparations. The structure, composition, and interfacial characteristics of these gate stacks were examined using cross-sectional transmission electron microscopy and x-ray photoelectron spectroscopy. The ZrO2 films were polycrystalline with either a cubic or tetragonal crystal structure. An amorphous interfacial layer with a moderate dielectric constant formed between the ZrO2 layer and the substrate during ALCVD growth on chemical oxide-terminated silicon. Gate stacks with a measured equivalent oxide thickness (EOT) of 1.3 nm showed leakage values of 10-5 A/cm2 at a bias of -1 V from flatband, which is significantly less than that seen with SiO2 dielectrics of similar EOT. A hysteresis of 8-10 mV was seen for ±2 V sweeps while a midgap interface state density (Dit) of ˜3×1011 states/cm eV was determined from comparisons of measured and ideal capacitance curves.

  20. Atomic hydrogen properties of active galactic nuclei host galaxies: H I in 16 nuclei of galaxies (NUGA) sources

    International Nuclear Information System (INIS)

    Haan, Sebastian; Schinnerer, Eva; Mundell, Carole G.; García-Burillo, Santiago; Combes, Francoise

    2008-01-01

    We present a comprehensive spectroscopic imaging survey of the distribution and kinematics of atomic hydrogen (H I) in 16 nearby spiral galaxies hosting low luminosity active galactic nuclei (AGN), observed with high spectral and spatial resolution (resolution: ∼20'', ∼5 km s –1 ) using the NRAO Very Large Array (VLA). The sample contains a range of nuclear types ranging from Seyfert to star-forming nuclei, and was originally selected for the NUclei of GAlaxies project (NUGA)—a spectrally and spatially resolved interferometric survey of gas dynamics in nearby galaxies designed to identify the fueling mechanisms of AGN and the relation to host galaxy evolution. Here we investigate the relationship between the H I properties of these galaxies, their environment, their stellar distribution, and their AGN type. The large-scale H I morphology of each galaxy is classified as ringed, spiral, or centrally concentrated; comparison of the resulting morphological classification with the AGN type reveals that ring structures are significantly more common in low-ionization narrow emission-line regions (LINER) than in Seyfert host galaxies, suggesting a time evolution of the AGN activity together with the redistribution of the neutral gas. Dynamically disturbed H I disks are also more prevalent in LINER host galaxies than in Seyfert host galaxies. While several galaxies are surrounded by companions (some with associated H I emission), there is no correlation between the presence of companions and the AGN type (Seyfert/LINER).

  1. A study of the cool gas in the Large Magellanic Cloud. I. Properties of the cool atomic phase - a third H i absorption survey

    Science.gov (United States)

    Marx-Zimmer, M.; Herbstmeier, U.; Dickey, J. M.; Zimmer, F.; Staveley-Smith, L.; Mebold, U.

    2000-02-01

    The cool atomic interstellar medium of the Large Magellanic Cloud (LMC) seems to be quite different from that in the Milky Way. In a series of three papers we study the properties of the cool atomic hydrogen in the LMC (Paper I), its relation to molecular clouds using SEST-CO-observations (Paper II) and the cooling mechanism of the atomic gas based on ISO-[\\CII]-investigations (Paper III). In this paper we present the results of a third 21 cm absorption line survey toward the LMC carried out with the Australia Telescope Compact Array (ATCA). 20 compact continuum sources, which are mainly in the direction of the supergiant shell LMC 4, toward the surroundings of 30 Doradus and toward the eastern steep \\HI\\ boundary, have been chosen from the 1.4 GHz snapshot continuum survey of Marx et al. We have identified 20 absorption features toward nine of the 20 sources. The properties of the cool \\HI\\ clouds are investigated and are compared for the different regions of the LMC taking the results of Dickey et al. (survey 2) into account. We find that the cool \\HI\\ gas in the LMC is either unusually abundant compared to the cool atomic phase of the Milky Way or the gas is clearly colder (\\Tc\\ ~ 30 K) than that in our Galaxy (\\Tc\\ ~ 60 K). The properties of atomic clouds toward 30 Doradus and LMC 4 suggest a higher cooling rate in these regions compared to other parts of the LMC, probably due to an enhanced pressure near the shock fronts of LMC 4 and 30 Doradus. The detected cool atomic gas toward the eastern steep \\HI\\ boundary might be the result of a high compression of gas at the leading edge. The Australia Telescope is funded by the Commonwealth of Australia for operation as a National Facility managed by CSIRO.

  2. Exact quantum cross sections for a three dimensional angle dependent model for three body reactions.

    Science.gov (United States)

    Baer, M.; Kouri, D. J.

    1971-01-01

    Exact quantum mechanical reactive cross sections are reported for a three dimensional angle dependent model surface. The surface simulates an atom-heteronuclear diatom system A + BC leading to AB + C where atom B is much heavier than A or C. The molecules BC and AB are taken to be rotating vibrators which can dissociate. Results for two angle dependent potentials are given.

  3. AESS: Accelerated Exact Stochastic Simulation

    Science.gov (United States)

    Jenkins, David D.; Peterson, Gregory D.

    2011-12-01

    The Stochastic Simulation Algorithm (SSA) developed by Gillespie provides a powerful mechanism for exploring the behavior of chemical systems with small species populations or with important noise contributions. Gene circuit simulations for systems biology commonly employ the SSA method, as do ecological applications. This algorithm tends to be computationally expensive, so researchers seek an efficient implementation of SSA. In this program package, the Accelerated Exact Stochastic Simulation Algorithm (AESS) contains optimized implementations of Gillespie's SSA that improve the performance of individual simulation runs or ensembles of simulations used for sweeping parameters or to provide statistically significant results. Program summaryProgram title: AESS Catalogue identifier: AEJW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: University of Tennessee copyright agreement No. of lines in distributed program, including test data, etc.: 10 861 No. of bytes in distributed program, including test data, etc.: 394 631 Distribution format: tar.gz Programming language: C for processors, CUDA for NVIDIA GPUs Computer: Developed and tested on various x86 computers and NVIDIA C1060 Tesla and GTX 480 Fermi GPUs. The system targets x86 workstations, optionally with multicore processors or NVIDIA GPUs as accelerators. Operating system: Tested under Ubuntu Linux OS and CentOS 5.5 Linux OS Classification: 3, 16.12 Nature of problem: Simulation of chemical systems, particularly with low species populations, can be accurately performed using Gillespie's method of stochastic simulation. Numerous variations on the original stochastic simulation algorithm have been developed, including approaches that produce results with statistics that exactly match the chemical master equation (CME) as well as other approaches that approximate the CME. Solution

  4. Perturbation of an exact strong gravity solution

    International Nuclear Information System (INIS)

    Baran, S.A.

    1982-10-01

    Perturbations of an exact strong gravity solution are investigated. It is shown, by using the new multipole expansions previously presented, that this exact and static spherically symmetric solution is stable under odd parity perturbations. (author)

  5. Properties of Hot and Fast Rotating Atomic Nuclei Studied by Means of Giant Dipole Resonance in Exclusive Experiments

    International Nuclear Information System (INIS)

    Maj, A.

    2000-01-01

    This work entitled ''Properties of hot and fast rotating atomic nuclei studied by means of Giant Dipole Resonance in exclusive experiments'', is the habilitation thesis of dr. Adam Maj. It consists of the review (in Polish) of performed research and of attached reprints from 16 original publications (in English) which A. Maj is the main or one of the main authors. All the studies were performed in collaboration with the groups from Milano and Copenhagen, using the HECTOR array equipment (described in chapter V). The Giant Dipole Resonance couples to the quadrupole degrees of freedom of the nucleus, and therefore constitutes a unique probe to test the shapes of atomic nuclei. In addition, the γ decay of the GDR from highly excited nuclei is a very fast process, it can compete with other modes of nuclear decay, and therefore can provide the information on the initial stages of excited nuclei. The presented investigations were concentrated on the following aspects: the shapes and thermal shape fluctuations, the origin of the behaviour of the GDR width, the properties of some exotic nuclei (Jacobi shapes, superdeformation, superheavy nuclei) and on ''entrance channel'' effects. The GDR γ decay was measured for nuclei with very different masses: from light nuclei with A≅45, through A≅110, 145,170,190, up to superheavy nuclei with A≅270. The shapes of hot nuclei are not fixed but fluctuate. The extent of these fluctuations and their influence on the measured quantities (GDR strength function, angular distribution and effective shape) is discussed in chapter VI.1. The observed width of the GDR is found to arise from the interplay of two effects: the thermal shape fluctuations, which are controlled by the nuclear temperature, and the deformation effects, controlled by the angular momentum. The ''collisional damping'' effect, which should influence the intrinsic GDR width, was found to be negligible (chapter VI.2). The GDR γ decay from hot superheavy nucleus 272 Hs

  6. Exact Solution and Exotic Fluid in Cosmology

    Directory of Open Access Journals (Sweden)

    Phillial Oh

    2012-09-01

    Full Text Available We investigate cosmological consequences of nonlinear sigma model coupled with a cosmological fluid which satisfies the continuity equation. The target space action is of the de Sitter type and is composed of four scalar fields. The potential which is a function of only one of the scalar fields is also introduced. We perform a general analysis of the ensuing cosmological equations and give various critical points and their properties. Then, we show that the model exhibits an exact cosmological solution which yields a transition from matter domination into dark energy epoch and compare it with the Λ-CDM behavior. Especially, we calculate the age of the Universe and show that it is consistent with the observational value if the equation of the state ωf of the cosmological fluid is within the range of 0.13 < ωf < 0.22. Some implication of this result is also discussed.

  7. A search for exact superstring vacua

    CERN Document Server

    Peterman, Andreas; Zichichi, Antonino

    1994-01-01

    We investigate $2d$ sigma-models with a $2+N$ dimensional Minkowski signature target space metric and Killing symmetry, specifically supersymmetrized, and see under which conditions they might lead to corresponding exact string vacua. It appears that the issue relies heavily on the properties of the vector $M_{\\mu}$, a reparametrization term, which needs to possess a definite form for the Weyl invariance to be satisfied. We give, in the $n = 1$ supersymmetric case, two non-renormalization theorems from which we can relate the $u$ component of $M_{\\mu}$ to the $\\beta^G_{uu}$ function. We work out this $(u,u)$ component of the $\\beta^G$ function and find a non-vanishing contribution at four loops. Therefore, it turns out that at order $\\alpha^{\\prime 4}$, there are in general non-vanishing contributions to $M_u$ that prevent us from deducing superstring vacua in closed form.

  8. On truncations of the exact renormalization group

    CERN Document Server

    Morris, T R

    1994-01-01

    We investigate the Exact Renormalization Group (ERG) description of (Z_2 invariant) one-component scalar field theory, in the approximation in which all momentum dependence is discarded in the effective vertices. In this context we show how one can perform a systematic search for non-perturbative continuum limits without making any assumption about the form of the lagrangian. Concentrating on the non-perturbative three dimensional Wilson fixed point, we then show that the sequence of truncations n=2,3,\\dots, obtained by expanding about the field \\varphi=0 and discarding all powers \\varphi^{2n+2} and higher, yields solutions that at first converge to the answer obtained without truncation, but then cease to further converge beyond a certain point. No completely reliable method exists to reject the many spurious solutions that are also found. These properties are explained in terms of the analytic behaviour of the untruncated solutions -- which we describe in some detail.

  9. Exact Bremsstrahlung and effective couplings

    Energy Technology Data Exchange (ETDEWEB)

    Mitev, Vladimir [Institut für Physik, WA THEP, Johannes Gutenberg-Universität Mainz,Staudingerweg 7, 55128 Mainz (Germany); Institut für Mathematik und Institut für Physik, Humboldt-Universität zu Berlin,IRIS Haus, Zum Großen Windkanal 6, 12489 Berlin (Germany); Pomoni, Elli [DESY Hamburg, Theory Group, Notkestrasse 85, D-22607 Hamburg (Germany); Physics Division, National Technical University of Athens,15780 Zografou Campus, Athens (Greece)

    2016-06-13

    We calculate supersymmetric Wilson loops on the ellipsoid for a large class of N=2 SCFT using the localization formula of Hama and Hosomichi. From them we extract the radiation emitted by an accelerating heavy probe quark as well as the entanglement entropy following the recent works of Lewkowycz-Maldacena and Fiol-Gerchkovitz-Komargodski. Comparing our results with the N=4 SYM ones, we obtain interpolating functions f(g{sup 2}) such that a given N=2 SCFT observable is obtained by replacing in the corresponding N=4 SYM result the coupling constant by f(g{sup 2}). These “exact effective couplings” encode the finite, relative renormalization between the N=2 and the N=4 gluon propagator and they interpolate between the weak and the strong coupling. We discuss the range of their applicability.

  10. An Exact Solution of the Binary Singular Problem

    Directory of Open Access Journals (Sweden)

    Baiqing Sun

    2014-01-01

    Full Text Available Singularity problem exists in various branches of applied mathematics. Such ordinary differential equations accompany singular coefficients. In this paper, by using the properties of reproducing kernel, the exact solution expressions of dual singular problem are given in the reproducing kernel space and studied, also for a class of singular problem. For the binary equation of singular points, I put it into the singular problem first, and then reuse some excellent properties which are applied to solve the method of solving differential equations for its exact solution expression of binary singular integral equation in reproducing kernel space, and then obtain its approximate solution through the evaluation of exact solutions. Numerical examples will show the effectiveness of this method.

  11. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  12. Microstructural evolution and mechanical properties of differently heat-treated binder jet printed samples from gas- and water-atomized alloy 625 powders

    International Nuclear Information System (INIS)

    Mostafaei, Amir; Toman, Jakub; Stevens, Erica L.; Hughes, Eamonn T.; Krimer, Yuval L.; Chmielus, Markus

    2017-01-01

    In this study, we investigate the effect of powders resulting from different atomization methods on properties of binder jet printed and heat-treated samples. Air-melted gas atomized (GA) and water atomized (WA) nickel-based alloy 625 powders were used to binder jet print samples for a detailed comparative study on microstructural evolution and mechanical properties. GA printed samples achieved higher sintering density (99.2%) than WA samples (95.0%) due to differences in powder morphology and chemistry. Grain sizes of GA and WA samples at their highest density were 89 ± 21 μm and 88 ± 26 μm, respectively. Mechanical tests were conducted on optimally sintered samples and sintered plus aged samples; aging further improved microstructure and mechanical properties. This study shows that microstructural evolution (densification, and carbide, oxide and intermetallic phase formation) is very different for GA and WA binder jet printed and heat-treated samples. This difference in microstructural evolution results in different mechanical properties with the superior sintered and aged GA specimen reaching a hardness of 327 ± 7 HV_0_._1, yield strength of 394 ± 15 MPa, and ultimate tensile strength of 718 ± 14 MPa which are higher than cast alloy 625 values.

  13. Exact solutions of continuous states for Hartmann potential

    International Nuclear Information System (INIS)

    Chen Changyuan; Lu Falin; Sun Dongsheng

    2004-01-01

    In this Letter, we obtain the exact solutions of continuous states for the Hartmann potential. The normalized wave functions of continuous states on the 'k/2π scale' and the calculation formula of phase shifts are presented. Analytical properties of the scattering amplitude are discussed

  14. Application of the backscattering of an atomic beam of thermal energy to the study of the vibrational properties of metal surfaces

    International Nuclear Information System (INIS)

    Lapujoulade, J.; Lejay, Y.

    1975-01-01

    Vibrational properties of metal surfaces (surface phonons, surface Debye temperatures) are less known than bulk ones since common investigation methods (neutron, X-rays) are not sensitive to surface properties. A study of the backscattering of an atomic beam may give surface specific informations. The backscattering of noble gas (He, Ne, Ar) from a clean copper single crystal ((100) face) was experimentally studied. The experimental set-up allows to measure the space repartition well as the velocity distribution of the scattered atoms. If the collisions is purely elastic an analysis of the thermal dependence of the specular peak by means of the Debye Waller formula will give the mean square displacements of surface atoms. It is shown however that this simple case is not fulfilled with helium in ordinary beam or solid temperatures. If the collision is inelastic, but dominated by single phonon transfers (as it seems to be the case for helium) information should to get about the phonon dispersion relation of surface atoms. When many-phonon collision occur (Ne and Ar) the analysis is more difficult. A comparison of the experimental result with an approximate calculation of G. Armand is given [fr

  15. Effect of Ti/Sc atom ratio on heterogeneous nuclei, microstructure and mechanical properties of A357-0.033Sr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Xiaocen [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); Zhao, Naiqin, E-mail: nqzhao@tju.edu.cn [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China); Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, Tianjin University, Tianjin, 300072 (China); Li, Jiajun [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); He, Chunnian, E-mail: cnhe08@tju.edu.cn [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China); Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, Tianjin University, Tianjin, 300072 (China); Shi, Chunsheng [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); Liu, Enzuo [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China); He, Fang; Ma, Liying; Li, Qunying [School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials, Tianjin University, Tianjin 300072 (China)

    2016-08-01

    A systematic study on heterogeneous nucleation, microstructure and mechanical properties of A357-0.033Sr alloys with different Ti/Sc atom ratio was carried out. According to the obtained results, a Ti/Sc atom ratio up to 1:1 did not show much change in the heterogeneous nuclei but at a higher atom ratio level, heterogeneous nuclei have a great change in chemical composition and morphology (from strip Ti-rich phase to the particle-like Ti-rich phase). In addition, compared to the other four alloys studied, the A357-0.033Sr-0.30Sc-0.35Ti alloy with 1:1 atom ratio has the smallest grain size (88 µm), optimum microstructure (morphology, size and distribution of eutectic Si), densest core-shell Al{sub 3}(Sc, Ti), all of which result in the best mechanical properties. Its tensile strength and elongation reach 287 MPa and 3.62% respectively, showing about 11% and 84% increases compared with A357-0.033Sr alloy.

  16. A Systematic Framework and Nanoperiodic Concept for Unifying Nanoscience: Hard/Soft Nanoelements, Superatoms, Meta-Atoms, New Emerging Properties, Periodic Property Patterns, and Predictive Mendeleev-like Nanoperiodic Tables.

    Science.gov (United States)

    Tomalia, Donald A; Khanna, Shiv N

    2016-02-24

    Development of a central paradigm is undoubtedly the single most influential force responsible for advancing Dalton's 19th century atomic/molecular chemistry concepts to the current maturity enjoyed by traditional chemistry. A similar central dogma for guiding and unifying nanoscience has been missing. This review traces the origins, evolution, and current status of such a critical nanoperiodic concept/framework for defining and unifying nanoscience. Based on parallel efforts and a mutual consensus now shared by both chemists and physicists, a nanoperiodic/systematic framework concept has emerged. This concept is based on the well-documented existence of discrete, nanoscale collections of traditional inorganic/organic atoms referred to as hard and soft superatoms (i.e., nanoelement categories). These nanometric entities are widely recognized to exhibit nanoscale atom mimicry features reminiscent of traditional picoscale atoms. All unique superatom/nanoelement physicochemical features are derived from quantized structural control defined by six critical nanoscale design parameters (CNDPs), namely, size, shape, surface chemistry, flexibility/rigidity, architecture, and elemental composition. These CNDPs determine all intrinsic superatom properties, their combining behavior to form stoichiometric nanocompounds/assemblies as well as to exhibit nanoperiodic properties leading to new nanoperiodic rules and predictive Mendeleev-like nanoperiodic tables, and they portend possible extension of these principles to larger quantized building blocks including meta-atoms.

  17. Experimental investigation concerning the influence of fuel type and properties on the injection and atomization of liquid biofuels in an optical combustion chamber

    International Nuclear Information System (INIS)

    Galle, J.; Defruyt, S.; Van de Maele, C.; Rodriguez, R. Piloto; Denon, Q.; Verliefde, A.; Verhelst, S.

    2013-01-01

    Due to the scarcity of fossil fuels and the future stringent emission limits, there is an increasing interest for the use of renewable biofuels in compression ignition engines. However, these fuels have different physical, chemical and thermodynamic properties affecting atomization, spray development and combustion processes. The results reported in this paper have been obtained by experimentation with a constant volume combustion chamber. The influences of physical fuel properties on injections under non-evaporating conditions are studied, using a pump-line-nozzle system from a medium speed diesel engine with injection pressures up to 1200 bar, by changing the fuel type and temperature. Experiments were conducted for diesel, biodiesel, straight vegetable oils and animal fats. Injection pressure and needle lift measurements were analyzed. A high speed camera was used to visualize the spray, which enabled us to study the spray penetration and spray angle. Our results show that the fuel temperature is an important parameter to control because it significantly affects the fuel properties. Both the injection timing and injection duration are affected by the fuel properties. The influences of these properties on the spray development were less pronounced. At low temperatures, a strongly deteriorated atomization of oils and fats was observed. -- Highlights: • Spray measurements in an optical combustion chamber. • Influence on the injections system is compared for different bio-fuels. •Temperature effects the fuel properties, with strong influence on the injection system. • Viscosity has significant influence on atomization, especially for viscous fuels. • No difference for spray penetration and angle unlike the mass distribution

  18. Inverse Schroedinger equation and the exact wave function

    International Nuclear Information System (INIS)

    Nakatsuji, Hiroshi

    2002-01-01

    Using the inverse of the Hamiltonian, we introduce the inverse Schroedinger equation (ISE) that is equivalent to the ordinary Schroedinger equation (SE). The ISE has the variational principle and the H-square group of equations as the SE has. When we use a positive Hamiltonian, shifting the energy origin, the inverse energy becomes monotonic and we further have the inverse Ritz variational principle and cross-H-square equations. The concepts of the SE and the ISE are combined to generalize the theory for calculating the exact wave function that is a common eigenfunction of the SE and ISE. The Krylov sequence is extended to include the inverse Hamiltonian, and the complete Krylov sequence is introduced. The iterative configuration interaction (ICI) theory is generalized to cover both the SE and ISE concepts and four different computational methods of calculating the exact wave function are presented in both analytical and matrix representations. The exact wave-function theory based on the inverse Hamiltonian can be applied to systems that have singularities in the Hamiltonian. The generalized ICI theory is applied to the hydrogen atom, giving the exact solution without any singularity problem

  19. Enhancement of resistive switching properties in Al2O3 bilayer-based atomic switches: multilevel resistive switching

    Science.gov (United States)

    Vishwanath, Sujaya Kumar; Woo, Hyunsuk; Jeon, Sanghun

    2018-06-01

    Atomic switches are considered to be building blocks for future non-volatile data storage and internet of things. However, obtaining device structures capable of ultrahigh density data storage, high endurance, and long data retention, and more importantly, understanding the switching mechanisms are still a challenge for atomic switches. Here, we achieved improved resistive switching performance in a bilayer structure containing aluminum oxide, with an oxygen-deficient oxide as the top switching layer and stoichiometric oxide as the bottom switching layer, using atomic layer deposition. This bilayer device showed a high on/off ratio (105) with better endurance (∼2000 cycles) and longer data retention (104 s) than single-oxide layers. In addition, depending on the compliance current, the bilayer device could be operated in four different resistance states. Furthermore, the depth profiles of the hourglass-shaped conductive filament of the bilayer device was observed by conductive atomic force microscopy.

  20. High-speed broadband nanomechanical property quantification and imaging of life science materials using atomic force microscope

    Science.gov (United States)

    Ren, Juan

    Nanoscale morphological characterization and mechanical properties quantification of soft and biological materials play an important role in areas ranging from nano-composite material synthesis and characterization, cellular mechanics to drug design. Frontier studies in these areas demand the coordination between nanoscale morphological evolution and mechanical behavior variations through simultaneous measurement of these two aspects of properties. Atomic force microscope (AFM) is very promising in achieving such simultaneous measurements at high-speed and broadband owing to its unique capability in applying force stimuli and then, measuring the response at specific locations in a physiologically friendly environment with pico-newton force and nanometer spatial resolution. Challenges, however, arise as current AFM systems are unable to account for the complex and coupled dynamics of the measurement system and probe-sample interaction during high-speed imaging and broadband measurements. In this dissertation, the creation of a set of dynamics and control tools to probe-based high-speed imaging and rapid broadband nanomechanical spectroscopy of soft and biological materials are presented. Firstly, advanced control-based approaches are presented to improve the imaging performance of AFM imaging both in air and in liquid. An adaptive contact mode (ACM) imaging scheme is proposed to replace the traditional contact mode (CM) imaging by addressing the major concerns in both the speed and the force exerted to the sample. In this work, the image distortion caused by the topography tracking error is accounted for in the topography quantification and the quantified sample topography is utilized in a gradient-based optimization method to adjust the cantilever deflection set-point for each scanline closely around the minimal level needed for maintaining a stable probe-sample contact, and a data-driven iterative feedforward control that utilizes a prediction of the next

  1. Effect of quantum interference on the optical properties of a three-level V-type atomic system beyond the two-photon resonance condition

    Energy Technology Data Exchange (ETDEWEB)

    Mousavi, S M; Safari, L; Mahmoudi, M [Physics Department, Zanjan University, PO Box 45195-313, Zanjan (Iran, Islamic Republic of); Sahrai, M, E-mail: sahrai@tabrizu.ac.i [Research Institute for Applied Physics and Astronomy, University of Tabriz, Tabriz (Iran, Islamic Republic of)

    2010-08-28

    The effect of quantum interference on the optical properties of a pumped-probe three-level V-type atomic system is investigated. The probe absorption, dispersion, group index and optical bistability beyond the two-photon resonance condition are discussed. It is found that the optical properties of a medium in the frequency of the probe field, in general, are phase independent. The phase dependence arises from a scattering of the coupling field into the probe field at a frequency which in general differs from the probe field frequency. It is demonstrated that beyond the two-photon resonance condition the phase sensitivity of the medium will disappear.

  2. Transparent conducting properties of Ni doped zinc oxide thin films prepared by a facile spray pyrolysis technique using perfume atomizer

    Energy Technology Data Exchange (ETDEWEB)

    Bouaoud, A.; Rmili, A.; Ouachtari, F.; Louardi, A.; Chtouki, T. [Laboratoire des Hautes Energies, Sciences de l' Ingenierie et Reacteurs (LHESIR), Equipe Ingenierie et Materiaux (INMA), Departement de Physique, Faculte des Sciences, Kenitra (Morocco); Elidrissi, B., E-mail: e.bachir@mailcity.com [Laboratoire des Hautes Energies, Sciences de l' Ingenierie et Reacteurs (LHESIR), Equipe Ingenierie et Materiaux (INMA), Departement de Physique, Faculte des Sciences, Kenitra (Morocco); Erguig, H. [Laboratoire des Hautes Energies, Sciences de l' Ingenierie et Reacteurs (LHESIR), Equipe Ingenierie et Materiaux (INMA), Departement de Physique, Faculte des Sciences, Kenitra (Morocco); Ecole Nationale des Sciences Appliquees de Kenitra (ENSAK) (Morocco)

    2013-01-15

    Undoped and Ni doped zinc oxide (Ni-ZnO) thin films were prepared by a facile spray pyrolysis technique using perfume atomizer from aqueous solution of anhydrous zinc acetate (Zn(CH{sub 3}COOH){sub 2} and hexahydrated nickel chloride (NiCl{sub 2}{center_dot}6H{sub 2}O) as sources of zinc and nickel, respectively. The films were deposited onto the amorphous glass substrates kept at (450 Degree-Sign C). The effect of the [Ni]/[Zn] ratio on the structural, morphological, optical and electrical properties of Ni doped ZnO thin film was studied. It was found from X-ray diffraction (XRD) analysis that both the undoped and Ni doped ZnO films were crystallized in the hexagonal structure with a preferred orientation of the crystallites along the [002] direction perpendicular to the substrate. The scanning electron microscopy (SEM) images showed a relatively dense surface structure composed of crystallites in the spherical form whose average size decreases when the [Ni]/[Zn] ratio increases. The optical study showed that all the films were highly transparent. The optical transmittance in the visible region varied between 75 and 85%, depending on the dopant concentrations. The variation of the band gap versus the [Ni]/[Zn] ratio showed that the energy gap decreases from 2.95 to 2.72 eV as the [Ni]/[Zn] ratio increases from 0 to 0.02 and then increases to reach 3.22 eV for [Ni]/[Zn] = 0.04. The films obtained with the [Ni]/[Zn] ratio = 0.02 showed minimum resistivity of 2 Multiplication-Sign 10{sup -3} {Omega} cm at room temperature. -- Highlights: Black-Right-Pointing-Pointer The optical transmittance of Ni doped ZnO varies between 75 and 85%. Black-Right-Pointing-Pointer The energy gap of these films decreases from 2.95 to 2.72 eV as the [Ni]/[Zn] ratio increases from 0 to 0.02. Black-Right-Pointing-Pointer The energy gap increases to reach 3.22 eV for [Ni]/[Zn] = 0.04. Black-Right-Pointing-Pointer The films obtained with [Ni]/[Zn] ratio = 0.02 show minimum resistivity of 2

  3. Correlation of atomic packing with the boson peak in amorphous alloys

    Energy Technology Data Exchange (ETDEWEB)

    Yang, W. M. [State Key Laboratory for Geomechanics and Deep Underground Engineering, School of Mechanics and Civil Engineering, School of Sciences, China University of Mining and Technology, Xuzhou 221116 (China); Key Laboratory of Magnetic Materials and Devices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Liu, H. S., E-mail: liuhaishun@126.com, E-mail: blshen@seu.edu.cn, E-mail: runweili@nimte.ac.cn, E-mail: jiangjz@zju.edu.cn; Zhao, Y. C. [State Key Laboratory for Geomechanics and Deep Underground Engineering, School of Mechanics and Civil Engineering, School of Sciences, China University of Mining and Technology, Xuzhou 221116 (China); Liu, X. J. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Chen, G. X.; Man, Q. K.; Chang, C. T.; Li, R. W., E-mail: liuhaishun@126.com, E-mail: blshen@seu.edu.cn, E-mail: runweili@nimte.ac.cn, E-mail: jiangjz@zju.edu.cn [Key Laboratory of Magnetic Materials and Devices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); Dun, C. C. [Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109 (United States); Shen, B. L., E-mail: liuhaishun@126.com, E-mail: blshen@seu.edu.cn, E-mail: runweili@nimte.ac.cn, E-mail: jiangjz@zju.edu.cn [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Inoue, A. [Key Laboratory of Magnetic Materials and Devices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); WPI Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); and others

    2014-09-28

    Boson peaks (BP) have been observed from phonon specific heats in 10 studied amorphous alloys. Two Einstein-type vibration modes were proposed in this work and all data can be fitted well. By measuring and analyzing local atomic structures of studied amorphous alloys and 56 reported amorphous alloys, it is found that (a) the BP originates from local harmonic vibration modes associated with the lengths of short-range order (SRO) and medium-range order (MRO) in amorphous alloys, and (b) the atomic packing in amorphous alloys follows a universal scaling law, i.e., the ratios of SRO and MRO lengths to solvent atomic diameter are 3 and 7, respectively, which exact match with length ratios of BP vibration frequencies to Debye frequency for the studied amorphous alloys. This finding provides a new perspective for atomic packing in amorphous materials, and has significant implications for quantitative description of the local atomic orders and understanding the structure-property relationship.

  4. Topological Fractional Pumping with Alkaline-Earth-Like Atoms in Synthetic Lattices

    Science.gov (United States)

    Taddia, Luca; Cornfeld, Eyal; Rossini, Davide; Mazza, Leonardo; Sela, Eran; Fazio, Rosario

    2017-06-01

    Alkaline-earth(-like) atoms, trapped in optical lattices and in the presence of an external gauge field, can form insulating states at given fractional fillings. We will show that, by exploiting these properties, it is possible to realize a topological fractional pump. Our analysis is based on a many-body adiabatic expansion, on simulations with time-dependent matrix product states, and, for a specific form of atom-atom interaction, on an exactly solvable model of fractional pump. The numerical simulations allow us to consider a realistic setup amenable of an experimental realization. As a further consequence, the measure of the center-of-mass shift of the atomic cloud would constitute the first measurement of a many-body Chern number in a cold-atom experiment.

  5. Energy vs. density on paths toward more exact density functionals.

    Science.gov (United States)

    Kepp, Kasper P

    2018-03-14

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

  6. Exact solutions for rotating charged dust

    International Nuclear Information System (INIS)

    Islam, J.N.

    1984-01-01

    Earlier work by the author on rotating charged dust is summarized. An incomplete class of exact solutions for differentially rotating charged dust in Newton-Maxwell theory for the equal mass and charge case that was found earlier is completed. A new global exact solution for cylindrically symmetric differentially rotating charged dust in Newton-Maxwell theory is presented. Lastly, a new exact solution for cylindrically symmetric rigidly rotating charged dust in general relativity is given. (author)

  7. Exact sampling hardness of Ising spin models

    Science.gov (United States)

    Fefferman, B.; Foss-Feig, M.; Gorshkov, A. V.

    2017-09-01

    We study the complexity of classically sampling from the output distribution of an Ising spin model, which can be implemented naturally in a variety of atomic, molecular, and optical systems. In particular, we construct a specific example of an Ising Hamiltonian that, after time evolution starting from a trivial initial state, produces a particular output configuration with probability very nearly proportional to the square of the permanent of a matrix with arbitrary integer entries. In a similar spirit to boson sampling, the ability to sample classically from the probability distribution induced by time evolution under this Hamiltonian would imply unlikely complexity theoretic consequences, suggesting that the dynamics of such a spin model cannot be efficiently simulated with a classical computer. Physical Ising spin systems capable of achieving problem-size instances (i.e., qubit numbers) large enough so that classical sampling of the output distribution is classically difficult in practice may be achievable in the near future. Unlike boson sampling, our current results only imply hardness of exact classical sampling, leaving open the important question of whether a much stronger approximate-sampling hardness result holds in this context. The latter is most likely necessary to enable a convincing experimental demonstration of quantum supremacy. As referenced in a recent paper [A. Bouland, L. Mancinska, and X. Zhang, in Proceedings of the 31st Conference on Computational Complexity (CCC 2016), Leibniz International Proceedings in Informatics (Schloss Dagstuhl-Leibniz-Zentrum für Informatik, Dagstuhl, 2016)], our result completes the sampling hardness classification of two-qubit commuting Hamiltonians.

  8. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Science.gov (United States)

    Javan, Masoud Bezi

    2015-07-01

    Binding energy of the Mg12O12 nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg12O12 nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg12O12 nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved to some extent due to the interaction between the TM and Mg12O12 nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg11(TM)O12 complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping.

  9. Time Dilation And Changes Of Material Properties Of An Atom (Body) In Speed Of Near Light Speed Based On The ``Substantial Motion'' Theory of Iranian Philosopher, Mulla Sadra

    Science.gov (United States)

    Gholibeigian, Hassan; Gholibeigian, Kazem

    Iranian Philosopher, Sadr-ol-Moteallehin (1571-1640) said in his famous book, Asfar: ''the Universe moves in its entity... and time is its fourth dimension, and time is magnitude of the motion (momentum) of the matter in its entity''. In other words, time for each atom is momentum of its involved fundamental particles, [APS March Meeting 2015, abstract #V1.023]. When an atom (body) moves in speed of near light speed, speed of its involved fundamental particles become slow, and consequently the magnitude of its momentum (time) will decrease. On the other hands, when the spin and orbital angular momentum of an atom changed, it means that its properties, mass, strength of its electromagnetic field and its interaction with momentum changed. As a result, each atom (body) which moves in light speed, lower or faster than that, will get a new identity and vice versa. The special relativity can be the special form of this theory. In this way, black holes will be lighter than their involved masses at rest (a paradox with general relativity). Dark matter/energy may be created at first in B.B (Convection Bang) [AGU Fall Meeting 2015, abstract ID: 58425], in more than light speed, so, if we speed protons to more than light speed (in LHC), we may see dark mater/energy in new space-time. AmirKabir University of Technology.

  10. A computational study on tuning the field emission and electronic properties of BN nanocones by impurity atom doping

    Science.gov (United States)

    Ahmadi, S.; Delir Kheirollahi Nezhad, P.; Hosseinian, A.; Vessally, E.

    2018-06-01

    We have inspected the effect of substituting a boron or nitrogen atom of a BN nanocone (BNNC) by two impurity atoms with lower and higher atomic numbers based on the density functional theory calculations. Our results explain the experimental observations in a molecular level. Orbital and partial density of states analyses show that the doping processes increase the electrical conductivity by creating new states within the gap of BNNC as follows: BeB > ON > CB > CN. The electron emission current from the surface of BNNC is improved after the CB and BeB dopings, and it is decreased by CN and ON dopings. The BeB and CN dopings make the BNNC a p-type semiconductor and the CB and ON dopings make it an n-type one in good agreement with the experimental results. The ON and BeB doping processes are suggested for the field emission current, and electrical conductivity enhancement, respectively.

  11. Magnetic properties of Co and Fe on Pt(111), Rh(111) and Pd(111): From single atoms to ultrathin films

    Energy Technology Data Exchange (ETDEWEB)

    Lehnert, Anne; Rusponi, Stefano; Etzkorn, Markus; Moulas, Geraud; Brune, Harald [IPN, EPF-Lausanne (Switzerland); Gambardella, Pietro [CREA, Catalan Institute of Nanotechnology (Spain); Bencok, Peter [ESRF, Grenoble (France)

    2009-07-01

    Single atoms of Co on Pt(111) are known to have a giant magnetic anisotropy energy (MAE) of 9.3 meV/atom. This is due to the reduced coordination and the strong spin-orbit coupling of the Pt 5d-states. In order to study the contribution of a highly polarizable substrate to the MAE, we investigated single Co atoms on Pd(111) and Rh(111) using X-ray magnetic circular dichroism (XMCD). We find a decreasing MAE moving from a 5d-substrate (Pt) to 4d-substrates (Pd and Rh). Co has a large orbital moment L of about 0.7 independent of the substrate. The easy axis is out-of-plane for Pt(111) and Pd(111) whereas it is in-plane for Co/Rh(111). Fe has on all substrates an out-of-plane easy axis, a very small anisotropy energy, and a L/S ratio of about 0.1. With increasing coverage the coordination number of the adatom increases and generally leads to a reduced MAE and orbital moment compared to the single atom. We measure one monolayer of Co and Fe on Pt(111) and Rh(111) and find MAE values <0.5 meV/atom. For 1 ML Co we find a substantial decrease in the L/S ratio to 0.19. However, the L/S ratio for 1 ML Fe on both substrates does not change much compared with the Fe single atom.

  12. Reactions of tritium atoms with amino acids, deuterated amino acids and mixtures of amino acids. Additivity property and isotope effect

    International Nuclear Information System (INIS)

    Badun, G.A.; Filatov, Eh.S.

    1988-01-01

    Interaction of tritium atoms with glycine (1) and leucine (2) amino acids, deuterated amino acids, their mixtures and glycylleucine (3) peptide in the 77-300 K temperature range is studied in isothermal and gradient regimes. Tagged amino acids were separated from targets after conducting the reaction. At T 150 K are associated with intermolecular transmission of free valence in the mixture of amino acids. Regularities of the reaction found for the mixture of amino acids are conserved for (3) as well, i.e. the peptide bond does not essentially affect the reaction of isotopic exchange conditioned by atomic tritium

  13. Offsetting the difficulties of the molecular model of atomic collisions in the intermediate velocity range

    International Nuclear Information System (INIS)

    Errea, L.F.; Mendez, L.; Riera, A.

    1991-01-01

    To offset the defective behavior of the molecular method of atomic collisions at intermediate energies, we propose a method to approximate the probability flux towards continuum and discrete states not included in the molecular basis. We check the degree of accuracy and limitations of the method for a model case where transition probabilities can be calculated exactly. An application to the benchmark case of He + +H + collisions is also presented, and yields complementary information on the properties of this approach

  14. Extremal black holes as exact string solutions

    International Nuclear Information System (INIS)

    Horowitz, G.T.; Tseytlin, A.A.

    1994-01-01

    We show that the leading order solution describing an extremal electrically charged black hole in string theory is, in fact, an exact solution to all orders in α' when interpreted in a Kaluza-Klein fashion. This follows from the observation that it can be obtained via dimensional reduction from a five-dimensional background which is proved to be an exact string solution

  15. On exact solutions of scattering problems

    International Nuclear Information System (INIS)

    Nikishov, P.Yu.; Plekhanov, E.B.; Zakhariev, B.N.

    1982-01-01

    Examples illustrating the quality of the reconstruction of potentials from single-channel scattering data by using exactly solvable models are given. Simple exact solutions for multi-channel systems with non-degenerated resonance singularities of the scattering matrix are derived

  16. Quasi exact solution of the Rabi Hamiltonian

    CERN Document Server

    Koç, R; Tuetuencueler, H

    2002-01-01

    A method is suggested to obtain the quasi exact solution of the Rabi Hamiltonian. It is conceptually simple and can be easily extended to other systems. The analytical expressions are obtained for eigenstates and eigenvalues in terms of orthogonal polynomials. It is also demonstrated that the Rabi system, in a particular case, coincides with the quasi exactly solvable Poeschl-Teller potential.

  17. Exact, almost and delayed fault detection

    DEFF Research Database (Denmark)

    Niemann, Hans Henrik; Saberi, Ali; Stoorvogel, Anton A.

    1999-01-01

    Considers the problem of fault detection and isolation while using zero or almost zero threshold. A number of different fault detection and isolation problems using exact or almost exact disturbance decoupling are formulated. Solvability conditions are given for the formulated design problems....... The l-step delayed fault detection problem is also considered for discrete-time systems....

  18. Atomic displacements effects on the electronic properties of Bi{sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Camargo M, J. A. [Fundacion Universitaria Internacional del Tropico Americano, Grupo de Investigacion en Ciencias Basicas, Aplicacion e Innovacion, Carrera 19 No. 39-40, Yopal, Yopal (Colombia); Espitia, D.; Baquero, R., E-mail: jcamargo@unitropico.edu.co [Instituto Politecnico Nacional, Centro de Investigacion y de Estudios Avanzados, Departamento de Fisica, Av. IPN 2508, 07360 Mexico D. F. (Mexico)

    2015-07-01

    The displacements effects of the oxygen atom associated to the Sr-plane (O3) in the electronic properties of Bi{sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10} (Bi-2223), have been investigated using density functional theory. We determined intervals of the O3 atomic positions for which the band structure calculations show that the Bi-O bands, around the high symmetry point M in the irreducible Brillouin zone, emerge towards higher energies avoiding its contribution at Fermi level, as experimentally has been reported. This procedure does not introduce foreign doping elements into the calculation. Our calculations present a good agreement with the angle-resolved photoemission spectroscopy and nuclear magnetic resonance (NMR) experiments. The two options found differ in character (metallic or nonmetallic) of the Bi-O plane. The are not any experiments, to the best of our knowledge, which determine this character for Bi-2223. (Author)

  19. The influence of atomic order on the magnetic and structural properties of the ferromagnetic shape memory compound Ni sub 2 MnGa

    CERN Document Server

    Kreissl, M; Stephens, T; Ziebeck, K R A

    2003-01-01

    The effect of atomic order on the martensitic phase transition and magnetic properties of stoichiometric Ni sub 2 MnGa has been investigated in a sample quenched from 1000 deg C. Magnetization, resistivity and x-ray diffraction measurements indicate that the structural phase transition occurs at approx 103 K, substantially lower than the value reported for samples quenched from 800 deg C and ordered in the Heusler L2 sub 1 structure. A small reduction in the ferromagnetic moment was also observed, although the Curie temperature remained largely unaffected. The electronic Sommerfeld coefficient obtained from heat capacity measurements is enhanced but smaller than that observed for the 800 deg C quenched sample. The results are consistent with band structure calculations and the electronic changes brought about by atomic disorder.

  20. Optical, Electrical, and Crystal Properties of TiO2 Thin Films Grown by Atomic Layer Deposition on Silicon and Glass Substrates

    Science.gov (United States)

    Kupa, I.; Unal, Y.; Cetin, S. S.; Durna, L.; Topalli, K.; Okyay, A. K.; Ates, H.

    2018-05-01

    TiO2 thin films have been deposited on glass and Si(100) by atomic layer deposition (ALD) technique using tetrakis(diethylamido)titanium(IV) and water vapor as reactants. Thorough investigation of the properties of the TiO2/glass and TiO2/Si thin films was carried out, varying the deposition temperature in the range from 100°C to 250°C while keeping the number of reaction cycles fixed at 1000. Physical and material property analyses were performed to investigate optical and electrical properties, composition, structure, and morphology. TiO2 films grown by ALD may represent promising materials for future applications in optoelectronic devices.

  1. mu. -nucleon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Dobretsov, Yu; Dolgoshein, B; Kirillov-Ugryumov, V

    1980-12-01

    The properties and formation are described of ..mu..-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of ..mu..-nucleon atoms is shown. The prospects of their use are indicated.

  2. μ-nucleon atoms

    International Nuclear Information System (INIS)

    Dobretsov, Yu.; Dolgoshejn, B.; Kirillov-Ugryumov, V.

    1980-01-01

    The properties and formation are described of μ-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of μ-nucleon atoms is shown. The prospects of their use are indicated. (J.P.)

  3. Barrier properties of plastic films coated with an Al{sub 2}O{sub 3} layer by roll-to-toll atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Hirvikorpi, Terhi, E-mail: Terhi.Hirvikorpi@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland); Laine, Risto, E-mail: Risto.Laine@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland); Vähä-Nissi, Mika, E-mail: Mika.Vaha-Nissi@vtt.fi [VTT Technical Research Centre of Finland, Biologinkuja 7, Espoo, P.O. Box 1000, FI-02044 VTT (Finland); Kilpi, Väinö, E-mail: Vaino.Kilpi@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland); Salo, Erkki, E-mail: Erkki.Salo@vtt.fi [VTT Technical Research Centre of Finland, Biologinkuja 7, Espoo, P.O. Box 1000, FI-02044 VTT (Finland); Li, Wei-Min, E-mail: Wei-Min.Li@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland); Lindfors, Sven, E-mail: Sven.Lindfors@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland); Vartiainen, Jari, E-mail: Jari.Vartiainen@vtt.fi [VTT Technical Research Centre of Finland, Biologinkuja 7, Espoo, P.O. Box 1000, FI-02044 VTT (Finland); Kenttä, Eija, E-mail: Eija.Kentta@vtt.fi [VTT Technical Research Centre of Finland, Biologinkuja 7, Espoo, P.O. Box 1000, FI-02044 VTT (Finland); Nikkola, Juha, E-mail: Juha.Nikkola@vtt.fi [VTT Technical Research Centre of Finland, P.O. Box 1300, FI-33101 Tampere (Finland); Harlin, Ali, E-mail: Ali.Harlin@vtt.fi [VTT Technical Research Centre of Finland, Biologinkuja 7, Espoo, P.O. Box 1000, FI-02044 VTT (Finland); Kostamo, Juhana, E-mail: Juhana.Kostamo@picosun.com [Picosun Oy, Tietotie 3, FI-02150 Espoo (Finland)

    2014-01-01

    Thin (30–40 nm) and highly uniform Al{sub 2}O{sub 3} coatings have been deposited at relatively low temperature of 100 °C onto various polymeric materials employing the atomic layer deposition (ALD) technique, both batch and roll-to-roll (R2R) mode. The applications for ALD have long been limited those feasible for batch processing. The work demonstrates that R2R ALD can deposit thin films with properties that are comparable to the film properties fabricated by in batch. This accelerates considerably the commercialization of many products, such as flexible, printed electronics, organic light-emitting diode lighting, third generation thin film photovoltaic devices, high energy density thin film batteries, smart textiles, organic sensors, organic/recyclable packaging materials, and flexible displays, to name a few. - Highlights: • Thin and uniform Al{sub 2}O{sub 3} coatings have been deposited onto polymers materials. • Batch and roll-to-roll (R2R) atomic layer deposition (ALD) have been employed. • Deposition with either process improved the barrier properties. • Sensitivity of coated films to defects affects barrier obtained with R2R ALD.

  4. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

    Science.gov (United States)

    Cioslowski, Jerzy; Strasburger, Krzysztof

    2018-04-01

    Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

  5. Symmetries and exact solutions of the nondiagonal Einstein-Rosen metrics

    International Nuclear Information System (INIS)

    Goyal, N; Gupta, R K

    2012-01-01

    We seek exact solutions of the nondiagonal Einstein-Rosen metrics. The method of Lie symmetry of differential equations is utilized to obtain new exact solutions of Einstein vacuum equations obtained from the nondiagonal Einstein-Rosen metric. Four cases arise depending on the nature of the Lie symmetry generator. In all cases, we find reductions in terms of ordinary differential equations and exact solutions of the nonlinear system of partial differential equations (PDEs) are derived. For this purpose, first we check the Painlevé property and then corresponding to the nonlinear system of PDEs, symmetries and exact solutions are obtained.

  6. Effects of Substrate and Post-Growth Treatments on the Microstructure and Properties of ZnO Thin Films Prepared by Atomic Layer Deposition

    Science.gov (United States)

    Haseman, Micah; Saadatkia, P.; Winarski, D. J.; Selim, F. A.; Leedy, K. D.; Tetlak, S.; Look, D. C.; Anwand, W.; Wagner, A.

    2016-12-01

    Aluminum-doped zinc oxide (ZnO:Al) thin films were synthesized by atomic layer deposition on silicon, quartz and sapphire substrates and characterized by x-ray diffraction (XRD), high-resolution scanning electron microscopy, optical spectroscopy, conductivity mapping, Hall effect measurements and positron annihilation spectroscopy. XRD showed that the as-grown films are of single-phase ZnO wurtzite structure and do not contain any secondary or impurity phases. The type of substrate was found to affect the orientation and degree of crystallinity of the films but had no effect on the defect structure or the transport properties of the films. High conductivity of 10-3 Ω cm, electron mobility of 20 cm2/Vs and carrier density of 1020 cm-3 were measured in most films. Thermal treatments in various atmospheres induced a large effect on the thickness, structure and electrical properties of the films. Annealing in a Zn and nitrogen environment at 400°C for 1 h led to a 16% increase in the thickness of the film; this indicates that Zn extracts oxygen atoms from the matrix and forms new layers of ZnO. On the other hand, annealing in a hydrogen atmosphere led to the emergence of an Al2O3 peak in the XRD pattern, which implies that hydrogen and Al atoms compete to occupy Zn sites in the ZnO lattice. Only ambient air annealing had an effect on film defect density and electrical properties, generating reductions in conductivity and electron mobility. Depth-resolved measurements of positron annihilation spectroscopy revealed short positron diffusion lengths and high concentrations of defects in all as-grown films. However, these defects did not diminish the electrical conductivity in the films.

  7. Exact interior solutions in 2 + 1-dimensional spacetime

    Energy Technology Data Exchange (ETDEWEB)

    Rahaman, Farook; Bhar, Piyali [Jadavpur University, Department of Mathematics, Kolkata, West Bengal (India); Biswas, Ritabrata [Indian Institute of Engineering Sceince and Technology Shibpur, Howrah, West Bengal (India); Usmani, A.A. [Aligarh Muslim University, Department of Physics, Aligarh, Uttar Pradesh (India)

    2014-04-15

    We provide a new class of exact solutions for the interior in 2 + 1-dimensional spacetime. The solutions obtained for the perfect fluid model both with and without cosmological constant (Λ) are found to be regular and singularity free. It assumes very simple analytical forms that help us to study the various physical properties of the configuration. Solutions without Λ are found to be physically acceptable. (orig.)

  8. Atoms at work

    International Nuclear Information System (INIS)

    1982-07-01

    This illustrated booklet discusses the following: atoms; fission of uranium; nuclear power plants; reactor types; plutonium (formation, properties, uses); radioactive waste (fuel cycle, reprocessing, waste management); nuclear fusion; fusion reactors; radiation; radioisotopes and their uses. (U.K.)

  9. DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Mónica, E-mail: monica.moral@uclm.es [Renewable Energy Research Institute, University of Castilla-La Mancha, Paseo de la Investigación 1, 02071 Albacete (Spain); García, Gregorio [Department of Chemistry, University of Burgos, Plaza Misael Bañuelos, s/n, 09001 Burgos (Spain); Garzón, Andrés [Department of Physical Chemistry, Faculty of Pharmacy, University of Castilla-La Mancha, Paseo de los Estudiantes, 02071 Albacete (Spain); Granadino-Roldán, José M.; Fernández-Gómez, Manuel [Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas, s/n, 23071 Jaén (Spain)

    2016-04-21

    The effect of fluorine substitution on the molecular structure, crystal packing, and n-type semiconducting properties of a set of poly(arylene-ethynylene) polymers based on alternating thiadiazole and phenyl units linked through ethynylene groups has been studied by means of Density Functional Theory. As a result, an enlargement in the interplanar distance between cofacial polymer chains, as well as a decrease of the electronic coupling and electron mobility is predicted. On the other hand, fluorination could facilitate electron injection into the material. A polymer containing both alkoxy pendant chains and fluorine atoms is proposed as a compromise solution between efficiency of electron injection and charge transport within the material.

  10. Quasi-exactly solvable relativistic soft-core Coulomb models

    Energy Technology Data Exchange (ETDEWEB)

    Agboola, Davids, E-mail: davagboola@gmail.com; Zhang, Yao-Zhong, E-mail: yzz@maths.uq.edu.au

    2012-09-15

    By considering a unified treatment, we present quasi exact polynomial solutions to both the Klein-Gordon and Dirac equations with the family of soft-core Coulomb potentials V{sub q}(r)=-Z/(r{sup q}+{beta}{sup q}){sup 1/q}, Z>0, {beta}>0, q{>=}1. We consider cases q=1 and q=2 and show that both cases are reducible to the same basic ordinary differential equation. A systematic and closed form solution to the basic equation is obtained using the Bethe ansatz method. For each case, the expressions for the energies and the allowed parameters are obtained analytically and the wavefunctions are derived in terms of the roots of a set of Bethe ansatz equations. - Highlights: Black-Right-Pointing-Pointer The relativistic bound-state solutions of the soft-core Coulomb models. Black-Right-Pointing-Pointer Quasi-exact treatments of the Dirac and Klein-Gordon equations for the soft-core Coulomb models. Black-Right-Pointing-Pointer Solutions obtained in terms of the roots to the Bethe ansatz equations. Black-Right-Pointing-Pointer The hidden Lie algebraic structure discussed for the models. Black-Right-Pointing-Pointer Results useful in describing mesonic atoms and interaction of intense laser fields with atom.

  11. 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.

  12. Bottom-up Approach Design, Band Structure, and Lithium Storage Properties of Atomically Thin γ-FeOOH Nanosheets.

    Science.gov (United States)

    Song, Yun; Cao, Yu; Wang, Jing; Zhou, Yong-Ning; Fang, Fang; Li, Yuesheng; Gao, Shang-Peng; Gu, Qin-Fen; Hu, Linfeng; Sun, Dalin

    2016-08-24

    As a novel class of soft matter, two-dimensional (2D) atomic nanosheet-like crystals have attracted much attention for energy storage devices due to the fact that nearly all of the atoms can be exposed to the electrolyte and involved in redox reactions. Herein, atomically thin γ-FeOOH nanosheets with a thickness of ∼1.5 nm are synthesized in a high yield, and the band and electronic structures of the γ-FeOOH nanosheet are revealed using density-functional theory calculations for the first time. The rationally designed γ-FeOOH@rGO composites with a heterostacking structure are used as an anode material for lithium-ion batteries (LIBs). A high reversible capacity over 850 mAh g(-1) after 100 cycles at 200 mA g(-1) is obtained with excellent rate capability. The remarkable performance is attributed to the ultrathin nature of γ-FeOOH nanosheets and 2D heterostacking structure, which provide the minimized Li(+) diffusion length and buffer zone for volume change. Further investigation on the Li storage electrochemical mechanism of γ-FeOOH@rGO indicates that the charge-discharge processes include both conversion reaction and capacitive behavior. This synergistic effect of conversion reaction and capacitive behavior originating from 2D heterostacking structure casts new light on the development of high-energy anode materials.

  13. Oxygen-atom transfer chemistry and thermolytic properties of a di-tert-butylphosphate-ligated Mn4O4 cubane.

    Science.gov (United States)

    Van Allsburg, Kurt M; Anzenberg, Eitan; Drisdell, Walter S; Yano, Junko; Tilley, T Don

    2015-03-16

    [Mn4O4{O2P(OtBu)2}6] (1), an Mn4O4 cubane complex combining the structural inspiration of the photosystem II oxygen-evolving complex with thermolytic precursor ligands, was synthesized and fully characterized. Core oxygen atoms within complex 1 are transferred upon reaction with an oxygen-atom acceptor (PEt3), to give the butterfly complex [Mn4O2{O2P(OtBu)2}6(OPEt3)2]. The cubane structure is restored by reaction of the latter complex with the O-atom donor PhIO. Complex 1 was investigated as a precursor to inorganic Mn metaphosphate/pyrophosphate materials, which were studied by X-ray absorption spectroscopy to determine the fate of the Mn4O4 unit. Under the conditions employed, thermolyses of 1 result in reduction of the manganese to Mn(II) species. Finally, the related butterfly complex [Mn4O2{O2P(pin)}6(bpy)2] (pin = pinacolate) is described. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. 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.

  15. Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices

    International Nuclear Information System (INIS)

    Cramer, M.; Eisert, J.; Illuminati, F.

    2004-01-01

    We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices

  16. Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices.

    Science.gov (United States)

    Cramer, M; Eisert, J; Illuminati, F

    2004-11-05

    We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices.

  17. Exact optics - III. Schwarzschild's spectrograph camera revised

    Science.gov (United States)

    Willstrop, R. V.

    2004-03-01

    Karl Schwarzschild identified a system of two mirrors, each defined by conic sections, free of third-order spherical aberration, coma and astigmatism, and with a flat focal surface. He considered it impractical, because the field was too restricted. This system was rediscovered as a quadratic approximation to one of Lynden-Bell's `exact optics' designs which have wider fields. Thus the `exact optics' version has a moderate but useful field, with excellent definition, suitable for a spectrograph camera. The mirrors are strongly aspheric in both the Schwarzschild design and the exact optics version.

  18. Quaternionic formulation of the exact parity model

    Energy Technology Data Exchange (ETDEWEB)

    Brumby, S.P.; Foot, R.; Volkas, R.R.

    1996-02-28

    The exact parity model (EPM) is a simple extension of the standard model which reinstates parity invariance as an unbroken symmetry of nature. The mirror matter sector of the model can interact with ordinary matter through gauge boson mixing, Higgs boson mixing and, if neutrinos are massive, through neutrino mixing. The last effect has experimental support through the observed solar and atmospheric neutrino anomalies. In the paper it is shown that the exact parity model can be formulated in a quaternionic framework. This suggests that the idea of mirror matter and exact parity may have profound implications for the mathematical formulation of quantum theory. 13 refs.

  19. Quaternionic formulation of the exact parity model

    International Nuclear Information System (INIS)

    Brumby, S.P.; Foot, R.; Volkas, R.R.

    1996-01-01

    The exact parity model (EPM) is a simple extension of the standard model which reinstates parity invariance as an unbroken symmetry of nature. The mirror matter sector of the model can interact with ordinary matter through gauge boson mixing, Higgs boson mixing and, if neutrinos are massive, through neutrino mixing. The last effect has experimental support through the observed solar and atmospheric neutrino anomalies. In the paper it is shown that the exact parity model can be formulated in a quaternionic framework. This suggests that the idea of mirror matter and exact parity may have profound implications for the mathematical formulation of quantum theory. 13 refs

  20. Unlocking higher harmonics in atomic force microscopy with gentle interactions.

    Science.gov (United States)

    Santos, Sergio; Barcons, Victor; Font, Josep; Verdaguer, Albert

    2014-01-01

    In dynamic atomic force microscopy, nanoscale properties are encoded in the higher harmonics. Nevertheless, when gentle interactions and minimal invasiveness are required, these harmonics are typically undetectable. Here, we propose to externally drive an arbitrary number of exact higher harmonics above the noise level. In this way, multiple contrast channels that are sensitive to compositional variations are made accessible. Numerical integration of the equation of motion shows that the external introduction of exact harmonic frequencies does not compromise the fundamental frequency. Thermal fluctuations are also considered within the detection bandwidth of interest and discussed in terms of higher-harmonic phase contrast in the presence and absence of an external excitation of higher harmonics. Higher harmonic phase shifts further provide the means to directly decouple the true topography from that induced by compositional heterogeneity.

  1. Asymptotic Structure in the Classically Forbidden Region of the Hooke's Atoms

    International Nuclear Information System (INIS)

    Wang Xuemei

    2013-01-01

    The two-electron Hooke's atom — a quantum mechanical system with two electrons bound in a harmonic potential — is well known for its exact analytical properties at certain oscillator strengths. The Hooke's atoms with more than two electrons offer more scope for valuable practical applications. In this work, we study the asymptotic structure of these Hooke's atoms in the classically forbidden region. The leading-order term of the long-range expression for the KS exchange-correlation potential v xc (r) is shown to be −1/r. The second and third higher order terms are also exactly obtained. Various components of v xc (r) are also studied. It is shown that the leading term of O(1/r) in v xc (r) is due to the pure Pauli correlation, while the leading contribution of the Coulomb correlation is of O(1/r 3 ). Neither of them makes contribution to the term of O(1/r 2 ), which is shown to be solely due to the kinetic correlation effect. Results for the two-electron Hooke's atom were obtained before in the literature. Our results reduce to those of the two-electron Hooke's atom as a special case. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  2. Tuning Material Properties of Oxides and Nitrides by Substrate Biasing during Plasma-Enhanced Atomic Layer Deposition on Planar and 3D Substrate Topographies.

    Science.gov (United States)

    Faraz, Tahsin; Knoops, Harm C M; Verheijen, Marcel A; van Helvoirt, Cristian A A; Karwal, Saurabh; Sharma, Akhil; Beladiya, Vivek; Szeghalmi, Adriana; Hausmann, Dennis M; Henri, Jon; Creatore, Mariadriana; Kessels, Wilhelmus M M

    2018-04-18

    Oxide and nitride thin-films of Ti, Hf, and Si serve numerous applications owing to the diverse range of their material properties. It is therefore imperative to have proper control over these properties during materials processing. Ion-surface interactions during plasma processing techniques can influence the properties of a growing film. In this work, we investigated the effects of controlling ion characteristics (energy, dose) on the properties of the aforementioned materials during plasma-enhanced atomic layer deposition (PEALD) on planar and 3D substrate topographies. We used a 200 mm remote PEALD system equipped with substrate biasing to control the energy and dose of ions by varying the magnitude and duration of the applied bias, respectively, during plasma exposure. Implementing substrate biasing in these forms enhanced PEALD process capability by providing two additional parameters for tuning a wide range of material properties. Below the regimes of ion-induced degradation, enhancing ion energies with substrate biasing during PEALD increased the refractive index and mass density of TiO x and HfO x and enabled control over their crystalline properties. PEALD of these oxides with substrate biasing at 150 °C led to the formation of crystalline material at the low temperature, which would otherwise yield amorphous films for deposition without biasing. Enhanced ion energies drastically reduced the resistivity of conductive TiN x and HfN x films. Furthermore, biasing during PEALD enabled the residual stress of these materials to be altered from tensile to compressive. The properties of SiO x were slightly improved whereas those of SiN x were degraded as a function of substrate biasing. PEALD on 3D trench nanostructures with biasing induced differing film properties at different regions of the 3D substrate. On the basis of the results presented herein, prospects afforded by the implementation of this technique during PEALD, such as enabling new routes for

  3. Mapping in vitro local material properties of intact and disrupted virions at high resolution using multi-harmonic atomic force microscopy.

    Science.gov (United States)

    Cartagena, Alexander; Hernando-Pérez, Mercedes; Carrascosa, José L; de Pablo, Pedro J; Raman, Arvind

    2013-06-07

    Understanding the relationships between viral material properties (stiffness, strength, charge density, adhesion, hydration, viscosity, etc.), structure (protein sub-units, genome, surface receptors, appendages), and functions (self-assembly, stability, disassembly, infection) is of significant importance in physical virology and nanomedicine. Conventional Atomic Force Microscopy (AFM) methods have measured a single physical property such as the stiffness of the entire virus from nano-indentation at a few points which severely limits the study of structure-property-function relationships. We present an in vitro dynamic AFM technique operating in the intermittent contact regime which synthesizes anharmonic Lorentz-force excited AFM cantilevers to map quantitatively at nanometer resolution the local electro-mechanical force gradient, adhesion, and hydration layer viscosity within individual φ29 virions. Furthermore, the changes in material properties over the entire φ29 virion provoked by the local disruption of its shell are studied, providing evidence of bacteriophage depressurization. The technique significantly generalizes recent multi-harmonic theory (A. Raman, et al., Nat. Nanotechnol., 2011, 6, 809-814) and enables high-resolution in vitro quantitative mapping of multiple material properties within weakly bonded viruses and nanoparticles with complex structure that otherwise cannot be observed using standard AFM techniques.

  4. Exact solutions of the dirac equation for an electron in magnetic field with shape invariant method

    International Nuclear Information System (INIS)

    Setare, M.R.; Hatami, O.

    2008-01-01

    Based on the shape invariance property we obtain exact solutions of the Virac equation for an electron moving in the presence of a certain varying magnetic Geld, then we also show its non-relativistic limit. (authors)

  5. A Large Class of Exact Solutions to the One-Dimensional Schrodinger Equation

    Science.gov (United States)

    Karaoglu, Bekir

    2007-01-01

    A remarkable property of a large class of functions is exploited to generate exact solutions to the one-dimensional Schrodinger equation. The method is simple and easy to implement. (Contains 1 table and 1 figure.)

  6. An Exact Confidence Region in Multivariate Calibration

    OpenAIRE

    Mathew, Thomas; Kasala, Subramanyam

    1994-01-01

    In the multivariate calibration problem using a multivariate linear model, an exact confidence region is constructed. It is shown that the region is always nonempty and is invariant under nonsingular transformations.

  7. Euclidean shortest paths exact or approximate algorithms

    CERN Document Server

    Li, Fajie

    2014-01-01

    This book reviews algorithms for the exact or approximate solution of shortest-path problems, with a specific focus on a class of algorithms called rubberband algorithms. The coverage includes mathematical proofs for many of the given statements.

  8. Exact solutions, numerical relativity and gravitational radiation

    International Nuclear Information System (INIS)

    Winicour, J.

    1986-01-01

    In recent years, there has emerged a new use for exact solutions to Einstein's equation as checks on the accuracy of numerical relativity codes. Much has already been written about codes based upon the space-like Cauchy problem. In the case of two Killing vectors, a numerical characteristic initial value formulation based upon two intersecting families of null hypersurfaces has successfully evolved the Schwarzschild and the colliding plane wave vacuum solutions. Here the author discusses, in the context of exact solutions, numerical studies of gravitational radiation based upon the null cone initial value problem. Every stage of progress in the null cone approach has been associated with exact solutions in some sense. He begins by briefly recapping this history. Then he presents two new examples illustrating how exact solutions can be useful

  9. Fast Exact Euclidean Distance (FEED) Transformation

    NARCIS (Netherlands)

    Schouten, Theo; Kittler, J.; van den Broek, Egon; Petrou, M.; Nixon, M.

    2004-01-01

    Fast Exact Euclidean Distance (FEED) transformation is introduced, starting from the inverse of the distance transformation. The prohibitive computational cost of a naive implementation of traditional Euclidean Distance Transformation, is tackled by three operations: restriction of both the number

  10. New exact wave solutions for Hirota equation

    Indian Academy of Sciences (India)

    2Department of Engineering Sciences, Faculty of Technology and Engineering,. University ... of nonlinear partial differential equations (NPDEs) in mathematical physics. Keywords. ... This method has been successfully applied to obtain exact.

  11. Exact Algorithms for Solving Stochastic Games

    DEFF Research Database (Denmark)

    Hansen, Kristoffer Arnsfelt; Koucky, Michal; Lauritzen, Niels

    2012-01-01

    Shapley's discounted stochastic games, Everett's recursive games and Gillette's undiscounted stochastic games are classical models of game theory describing two-player zero-sum games of potentially infinite duration. We describe algorithms for exactly solving these games....

  12. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-01

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

  13. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties.

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-21

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

  14. Analytic progress on exact lattice chiral symmetry

    International Nuclear Information System (INIS)

    Kikukawa, Y.

    2002-01-01

    Theoretical issues of exact chiral symmetry on the lattice are discussed and related recent works are reviewed. For chiral theories, the construction with exact gauge invariance is reconsidered from the point of view of domain wall fermion. The issue in the construction of electroweak theory is also discussed. For vector-like theories, we discuss unitarity (positivity), Hamiltonian approach, and several generalizations of the Ginsparg-Wilson relation (algebraic and odd-dimensional)

  15. Exact and approximate multiple diffraction calculations

    International Nuclear Information System (INIS)

    Alexander, Y.; Wallace, S.J.; Sparrow, D.A.

    1976-08-01

    A three-body potential scattering problem is solved in the fixed scatterer model exactly and approximately to test the validity of commonly used assumptions of multiple scattering calculations. The model problem involves two-body amplitudes that show diffraction-like differential scattering similar to high energy hadron-nucleon amplitudes. The exact fixed scatterer calculations are compared to Glauber approximation, eikonal-expansion results and a noneikonal approximation

  16. Exactly averaged equations for flow and transport in random media

    International Nuclear Information System (INIS)

    Shvidler, Mark; Karasaki, Kenzi

    2001-01-01

    It is well known that exact averaging of the equations of flow and transport in random porous media can be realized only for a small number of special, occasionally exotic, fields. On the other hand, the properties of approximate averaging methods are not yet fully understood. For example, the convergence behavior and the accuracy of truncated perturbation series. Furthermore, the calculation of the high-order perturbations is very complicated. These problems for a long time have stimulated attempts to find the answer for the question: Are there in existence some exact general and sufficiently universal forms of averaged equations? If the answer is positive, there arises the problem of the construction of these equations and analyzing them. There exist many publications related to these problems and oriented on different applications: hydrodynamics, flow and transport in porous media, theory of elasticity, acoustic and electromagnetic waves in random fields, etc. We present a method of finding the general form of exactly averaged equations for flow and transport in random fields by using (1) an assumption of the existence of Green's functions for appropriate stochastic problems, (2) some general properties of the Green's functions, and (3) the some basic information about the random fields of the conductivity, porosity and flow velocity. We present a general form of the exactly averaged non-local equations for the following cases. 1. Steady-state flow with sources in porous media with random conductivity. 2. Transient flow with sources in compressible media with random conductivity and porosity. 3. Non-reactive solute transport in random porous media. We discuss the problem of uniqueness and the properties of the non-local averaged equations, for the cases with some types of symmetry (isotropic, transversal isotropic, orthotropic) and we analyze the hypothesis of the structure non-local equations in general case of stochastically homogeneous fields. (author)

  17. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  18. Hydrogen–argon plasma pre-treatment for improving the anti-corrosion properties of thin Al2O3 films deposited using atomic layer deposition on steel

    International Nuclear Information System (INIS)

    Härkönen, Emma; Potts, Stephen E.; Kessels, Wilhelmus M.M.; Díaz, Belén; Seyeux, Antoine; Światowska, Jolanta; Maurice, Vincent; Marcus, Philippe; Radnóczi, György; Tóth, Lajos; Kariniemi, Maarit; Niinistö, Jaakko; Ritala, Mikko

    2013-01-01

    The effect of H 2 –Ar plasma pre-treatment prior to thermal atomic layer deposition (ALD) and plasma-enhanced atomic layer deposition (PEALD) of Al 2 O 3 films on steel for corrosion protection was investigated. Time-of-flight secondary ion mass spectrometry and transmission electron microscopy were used to observe the changes in the interface. The electrochemical properties of the samples were studied with polarization measurements, and the coating porosities were calculated from the polarization results for easier comparison of the coatings. Prior to thermal ALD the plasma pre-treatment was observed to reduce the amount of impurities at the interface and coating porosity by 1–3 orders of magnitude. The anti-corrosion properties of the PEALD coatings could also be improved by the pre-treatment. However, exposure of the pre-treatment plasma activated steel surface to oxygen plasma species in PEALD led to facile oxide layer formation in the interface. The oxide layer formed this way was thicker than the native oxide layer and appeared to be detrimental to the protective properties of the coating. The best performance for PEALD Al 2 O 3 coatings was achieved when, after the plasma pre-treatment, the surface was given time to regrow a thin protective interfacial oxide prior to exposure to the oxygen plasma. The different effects that thermal and plasma-enhanced ALD have on the substrate-coating interface were compared. The reactivity of the oxygen precursor was shown to have a significant influence on substrate surface in the early stages of film growth and thereafter also on the overall quality of the protective film. - Highlights: • Influence of H 2 –Ar plasma pre-treatment to ALD coatings on steel was studied. • The pre-treatment modified the coating–substrate interface composition and thickness. • The pre-treatment improved the barrier properties of the coatings

  19. Effects of annealing on the properties of atomic layer deposited Ru thin films deposited by NH{sub 3} and H{sub 2} as reactants

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Seung-Joon; Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr

    2016-08-01

    Atomic layer deposition (ALD) of Ru using a non-oxidizing reactant is indispensable considering its application as a seed layer for Cu electroplating and a bottom electrode for dynamic random access memory capacitors. In this study, ALD-Ru films were deposited using a sequential supply of dicarbonyl-bis(5-methyl-2,4-hexanediketonato) Ru(II) (C{sub 16}H{sub 22}O{sub 6}Ru) and potential non-oxidizing reducing agents, NH{sub 3} or H{sub 2}, as the reactants at a substrate temperature of 250 °C, and the effects of post-annealing in a H{sub 2} ambient on the film properties were investigated. The highly conformal deposition of Ru films was possible using the present reaction scheme but its resistivity was as high as ~ 750 μΩ-cm due to carbon incorporation into the film and the formation of an amorphous structure. Low temperature annealing at 300 °C at H{sub 2} ambient after deposition was found to improve the properties significantly in terms of the resistivity, impurities contents and crystallinity. For example, the film resistivity was decreased drastically to ~ 40 μΩ-cm with both the release of C in the film and crystallization after annealing based on secondary ion mass spectrometry and transmission electron microscopy, whereas perfect step coverage at a very small-sized dual trench (aspect ratio: ~ 3, the top opening size of 45 nm and bottom size of 20 nm) was maintained after annealing. - Highlights: • Ru thin films were deposited by atomic layer deposition (ALD) using NH{sub 3} and H{sub 2} molecules. • Effects of low temperature (300 °C) post-annealing on the film properties were investigated. • Post annealing improved the properties of ALD-Ru films. • Perfect step coverage of ALD-Ru was confirmed at trench structure (top opening width: 45 nm).

  20. Atomic layer deposition of titanium oxide films on As-synthesized magnetic Ni particles: Magnetic and safety properties

    Energy Technology Data Exchange (ETDEWEB)

    Uudeküll, Peep, E-mail: peep.uudekull@ut.ee [Institute of Physics, University of Tartu, W. Ostwaldi Str.1, 50411 Tartu (Estonia); Kozlova, Jekaterina; Mändar, Hugo [Institute of Physics, University of Tartu, W. Ostwaldi Str.1, 50411 Tartu (Estonia); Link, Joosep [Laboratory of Chemical Physics, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Sihtmäe, Mariliis [Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Käosaar, Sandra [Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Faculty of Chemical and Materials Technology, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Blinova, Irina; Kasemets, Kaja; Kahru, Anne [Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Stern, Raivo [Laboratory of Chemical Physics, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Tätte, Tanel [Institute of Physics, University of Tartu, W. Ostwaldi Str.1, 50411 Tartu (Estonia); Kukli, Kaupo [Institute of Physics, University of Tartu, W. Ostwaldi Str.1, 50411 Tartu (Estonia); University of Helsinki, Department of Chemistry, P.O. Box 55, FI-00014 Helsinki (Finland); Tamm, Aile [Institute of Physics, University of Tartu, W. Ostwaldi Str.1, 50411 Tartu (Estonia)

    2017-05-01

    Spherical nickel particles with size in the range of 100–400 nm were synthesized by non-aqueous liquid phase benzyl alcohol method. Being developed for magnetically guided biomedical applications, the particles were coated by conformal and antimicrobial thin titanium oxide films by atomic layer deposition. The particles retained their size and crystal structure after the deposition of oxide films. The sensitivity of the coated particles to external magnetic fields was increased compared to that of the uncoated powder. Preliminary toxicological investigations on microbial cells and small aquatic crustaceans revealed non-toxic nature of the synthesized particles.

  1. Atomic layer deposition of titanium oxide films on As-synthesized magnetic Ni particles: Magnetic and safety properties

    International Nuclear Information System (INIS)

    Uudeküll, Peep; Kozlova, Jekaterina; Mändar, Hugo; Link, Joosep; Sihtmäe, Mariliis; Käosaar, Sandra; Blinova, Irina; Kasemets, Kaja; Kahru, Anne; Stern, Raivo; Tätte, Tanel; Kukli, Kaupo; Tamm, Aile

    2017-01-01

    Spherical nickel particles with size in the range of 100–400 nm were synthesized by non-aqueous liquid phase benzyl alcohol method. Being developed for magnetically guided biomedical applications, the particles were coated by conformal and antimicrobial thin titanium oxide films by atomic layer deposition. The particles retained their size and crystal structure after the deposition of oxide films. The sensitivity of the coated particles to external magnetic fields was increased compared to that of the uncoated powder. Preliminary toxicological investigations on microbial cells and small aquatic crustaceans revealed non-toxic nature of the synthesized particles.

  2. Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 from first-principles calculations

    International Nuclear Information System (INIS)

    Shein, I.R.; Ivanovskii, A.L.

    2014-01-01

    Highlights: • α and β polymorphs of BaZn 2 As 2 as a parent phase of the new DMSs are examined. • Structural, elastic, electronic properties are evaluated from first principles. • Inter-atomic bonding picture is discussed. -- Abstract: Very recently, on the example of hole- and spin-doped BaZn 2 As 2 , quite an unexpected area of potential applications of 122-like phases was proposed as a promising platform for searching the new diluted magnetic semiconductors (DMSs) (2013; K. Zhao, et al, Nature Commun. 4:1442). Herein, by means of the first-principles calculations, we have examined in detail the basic structural, elastic, electronic properties and the peculiarities of the inter-atomic bonding in α and β polymorphs of 122-like BaZn 2 As 2 – a parent phase of the new DMSs. Our characterization of these materials covers the optimized structural parameters, the main elastic parameters (elastic constants, bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropy indexes, and Pugh’s criterion), as well as electronic bands and densities of electronic states

  3. Microstructural evolution and magnetic properties of ultrafine solute-atom particles formed in a Cu75-Ni20-Fe5 alloy on isothermal annealing

    Science.gov (United States)

    Kim, Jun-Seop; Takeda, Mahoto; Bae, Dong-Sik

    2016-12-01

    Microstructural features strongly affect magnetism in nano-granular magnetic materials. In the present work we have investigated the relationship between the magnetic properties and the self-organized microstructure formed in a Cu75-Ni20-Fe5 alloy comprising ferromagnetic elements and copper atoms. High resolution transmission electron microscopy (HRTEM) observations showed that on isothermal annealing at 873 K, nano-scale solute (Fe,Ni)-rich clusters initially formed with a random distribution in the Cu-rich matrix. Superconducting quantum interference device (SQUID) measurements revealed that these ultrafine solute clusters exhibited super-spinglass and superparamagnetic states. On further isothermal annealing the precipitates evolved to cubic or rectangular ferromagnetic particles and aligned along the directions of the copper-rich matrix. Electron energy-band calculations based on the first-principle Korringa-Kohn-Rostocker (KKR) method were also implemented to investigate both the electronic structure and the magnetic properties of the alloy. Inputting compositions obtained experimentally by scanning transmission electron microscopy-electron dispersive X-ray spectroscopy (STEM-EDS) analysis, the KKR calculation confirmed that ferromagnetic precipitates (of moment 1.07μB per atom) formed after annealing for 2 × 104 min. Magneto-thermogravimetric (MTG) analysis determined with high sensitivity the Curie temperatures and magnetic susceptibility above room temperature of samples containing nano-scale ferromagnetic particles.

  4. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant

    2015-01-01

    Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

  5. Laser damage properties of TiO2/Al2O3 thin films grown by atomic layer deposition

    International Nuclear Information System (INIS)

    Wei Yaowei; Liu Hao; Sheng Ouyang; Liu Zhichao; Chen Songlin; Yang Liming

    2011-01-01

    Research on thin film deposited by atomic layer deposition (ALD) for laser damage resistance is rare. In this paper, it has been used to deposit TiO 2 /Al 2 O 3 films at 110 deg. C and 280 deg. C on fused silica and BK7 substrates. Microstructure of the thin films was investigated by x-ray diffraction. The laser-induced damage threshold (LIDT) of samples was measured by a damage test system. Damage morphology was studied under a Nomarski differential interference contrast microscope and further checked under an atomic force microscope. Multilayers deposited at different temperatures were compared. The results show that the films deposited by ALD had better uniformity and transmission; in this paper, the uniformity is better than 99% over 100 mm Φ samples, and the transmission is more than 99.8% at 1064 nm. Deposition temperature affects the deposition rate and the thin film microstructure and further influences the LIDT of the thin films. As to the TiO 2 /Al 2 O 3 films, the LIDTs were 6.73±0.47 J/cm 2 and 6.5±0.46 J/cm 2 at 110 deg. C on fused silica and BK7 substrates, respectively. The LIDTs at 110 deg. C are notably better than 280 deg. C.

  6. Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study

    Science.gov (United States)

    Zhang, Yafei; Cheng, Xinlu

    2018-04-01

    The hydrogen storage behavior of alkali and alkaline-earth metal (AM = Li, Na, K, Mg, Ca) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C24 fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations reaches up to 12.7 wt%, 10.1 wt% and 12 wt%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H2 molecules of the 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations are -0.198 eV/H2, -0.164 eV/H2 and -0.138 eV/H2, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

  7. Effect of a bulky lateral substitution by chlorine atom and methoxy group on self-assembling properties of lactic acid derivatives

    International Nuclear Information System (INIS)

    Stojanović, Maja; Bubnov, Alexej; Obadović, Dušanka Ž.; Hamplová, Věra; Cvetinov, Miroslav; Kašpar, Miroslav

    2014-01-01

    Several chiral liquid crystalline materials derived from the lactic acid have been studied with the aim to establish the effect of bulky lateral substituents on their self-assembling properties. A chlorine atom and methoxy group have been used as lateral substituents in ortho position to ether group position on phenyl ring far from the chiral centre. All the studied materials possess tilted ferroelectric smectic C* phase in a broad temperature range. In dependence on the molecular structure namely type of lateral substituent and length of the chiral chain, the cholesteric mesophase, orthogonal paraelectric smectic A* and crystal mesophases have been detected. Lateral chlorine substitution results in decrease of both the clearing point and crystallisation temperature as well as in a distinct increase of spontaneous polarization. Bulky methoxy substitution slightly suppresses the spontaneous polarisation but strongly increases the melting point that results in monotropic peculiarity of the SmC* phase. Mesomorphic, spontaneous, structural and dielectric properties of the substituted compounds were established and compared to those of the non-substituted ones in order to contribute to better understanding of the structure–property relationship for such chiral self-assembling materials. - Highlights: • Chiral liquid crystalline materials derived from the lactic acid have been studied. • Effect of bulky lateral substituents on self-assembling properties has been established. • Bulky methoxy substitution suppresses spontaneous polarisation but increases the melting point. • The compounds might have a strong potential for many advanced electro-optic applications

  8. Exactly solvable string models of curved space-time backgrounds

    CERN Document Server

    Russo, J.G.; Russo, J G; Tseytlin, A A

    1995-01-01

    We consider a new 3-parameter class of exact 4-dimensional solutions in closed string theory and solve the corresponding string model, determining the physical spectrum and the partition function. The background fields (4-metric, antisymmetric tensor, two Kaluza-Klein vector fields, dilaton and modulus) generically describe axially symmetric stationary rotating (electro)magnetic flux-tube type universes. Backgrounds of this class include both the dilatonic Melvin solution and the uniform magnetic field solution discussed earlier as well as some singular space-times. Solvability of the string sigma model is related to its connection via duality to a much simpler looking model which is a "twisted" product of a flat 2-space and a space dual to 2-plane. We discuss some physical properties of this model as well as a number of generalizations leading to larger classes of exact 4-dimensional string solutions.

  9. Atomic Layer Deposition of Pd Nanoparticles on TiO₂ Nanotubes for Ethanol Electrooxidation: Synthesis and Electrochemical Properties.

    Science.gov (United States)

    Assaud, Loïc; Brazeau, Nicolas; Barr, Maïssa K S; Hanbücken, Margrit; Ntais, Spyridon; Baranova, Elena A; Santinacci, Lionel

    2015-11-11

    Palladium nanoparticles are grown on TiO2 nanotubes by atomic layer deposition (ALD), and the resulting three-dimensional nanostructured catalysts are studied for ethanol electrooxidation in alkaline media. The morphology, the crystal structure, and the chemical composition of the Pd particles are fully characterized using scanning and transmission electron microscopies, X-ray diffraction, and X-ray photoelectron spectroscopy. The characterization revealed that the deposition proceeds onto the entire surface of the TiO2 nanotubes leading to the formation of well-defined and highly dispersed Pd nanoparticles. The electrooxidation of ethanol on Pd clusters deposited on TiO2 nanotubes shows not only a direct correlation between the catalytic activity and the particle size but also a steep increase of the response due to the enhancement of the metal-support interaction when the crystal structure of the TiO2 nanotubes is modified by annealing at 450 °C in air.

  10. Sum rules and other properties involving resonance projection operators. [for optical potential description of electron scattering from atoms and ions

    Science.gov (United States)

    Berk, A.; Temkin, A.

    1985-01-01

    A sum rule is derived for the auxiliary eigenvalues of an equation whose eigenspectrum pertains to projection operators which describe electron scattering from multielectron atoms and ions. The sum rule's right-hand side depends on an integral involving the target system eigenfunctions. The sum rule is checked for several approximations of the two-electron target. It is shown that target functions which have a unit eigenvalue in their auxiliary eigenspectrum do not give rise to well-defined projection operators except through a limiting process. For Hylleraas target approximations, the auxiliary equations are shown to contain an infinite spectrum. However, using a Rayleigh-Ritz variational principle, it is shown that a comparatively simple aproximation can exhaust the sum rule to better than five significant figures. The auxiliary Hylleraas equation is greatly simplified by conversion to a square root equation containing the same eigenfunction spectrum and from which the required eigenvalues are trivially recovered by squaring.

  11. Atomic layer deposition and properties of mixed Ta2O5 and ZrO2 films

    Directory of Open Access Journals (Sweden)

    Kaupo Kukli

    2017-02-01

    Full Text Available Thin solid films consisting of ZrO2 and Ta2O5 were grown by atomic layer deposition at 300 °C. Ta2O5 films doped with ZrO2, TaZr2.75O8 ternary phase, or ZrO2 doped with Ta2O5 were grown to thickness and composition depending on the number and ratio of alternating ZrO2 and Ta2O5 deposition cycles. All the films grown exhibited resistive switching characteristics between TiN and Pt electrodes, expressed by repetitive current-voltage loops. The most reliable windows between high and low resistive states were observed in Ta2O5 films mixed with relatively low amounts of ZrO2, providing Zr to Ta cation ratio of 0.2.

  12. pH-Induced Surface Modification of Atomically Precise Silver Nanoclusters: An Approach for Tunable Optical and Electronic Properties

    KAUST Repository

    AbdulHalim, Lina G.

    2016-10-24

    Noble metal nanoclusters (NCs) play a pivotal role in bridging the gap between molecules and quantum dots. Fundamental understanding of the evolution of the structural, optical, and electronic properties of these materials in various environments is of paramount importance for many applications. Using state-of-the-art spectroscopy, we provide the first decisive experimental evidence that the structural, electronic, and optical properties of Ag-44(MNBA)(30) NCs can now be tailored by controlling the chemical environment. Infrared and photoelectron spectroscopies clearly indicate that there is a dimerization between two adjacent ligands capping the NCs that takes place upon lowering the pH from 13 to 7.

  13. Exact solution of the hidden Markov processes

    Science.gov (United States)

    Saakian, David B.

    2017-11-01

    We write a master equation for the distributions related to hidden Markov processes (HMPs) and solve it using a functional equation. Thus the solution of HMPs is mapped exactly to the solution of the functional equation. For a general case the latter can be solved only numerically. We derive an exact expression for the entropy of HMPs. Our expression for the entropy is an alternative to the ones given before by the solution of integral equations. The exact solution is possible because actually the model can be considered as a generalized random walk on a one-dimensional strip. While we give the solution for the two second-order matrices, our solution can be easily generalized for the L values of the Markov process and M values of observables: We should be able to solve a system of L functional equations in the space of dimension M -1 .

  14. Classes of exact Einstein Maxwell solutions

    Science.gov (United States)

    Komathiraj, K.; Maharaj, S. D.

    2007-12-01

    We find new classes of exact solutions to the Einstein Maxwell system of equations for a charged sphere with a particular choice of the electric field intensity and one of the gravitational potentials. The condition of pressure isotropy is reduced to a linear, second order differential equation which can be solved in general. Consequently we can find exact solutions to the Einstein Maxwell field equations corresponding to a static spherically symmetric gravitational potential in terms of hypergeometric functions. It is possible to find exact solutions which can be written explicitly in terms of elementary functions, namely polynomials and product of polynomials and algebraic functions. Uncharged solutions are regainable with our choice of electric field intensity; in particular we generate the Einstein universe for particular parameter values.

  15. Deeply bound pionic atom

    International Nuclear Information System (INIS)

    Toki, Hiroshi; Yamazaki, Toshimitsu

    1989-01-01

    The standard method of pionic atom formation does not produce deeply bound pionic atoms. A study is made on the properties of deeply bound pionic atom states by using the standard pion-nucleus optical potential. Another study is made to estimate the cross sections of the formation of ls pionic atom states by various methods. The pion-nucleus optical potential is determined by weakly bound pionic atom states and pion nucleus scattering. Although this potential may not be valid for deeply bound pionic atoms, it should provide some hint on binding energies and level widths of deeply bound states. The width of the ls state comes out to be 0.3 MeV and is well separated from the rest. The charge dependence of the ls state is investigated. The binding energies and the widths increase linearly with Z azbove a Z of 30. The report then discusses various methods to populate deeply bound pionic atoms. In particular, 'pion exchange' reactions are proposed. (n, pπ) reaction is discussed first. The cross section is calculated by assuming the in- and out-going nucleons on-shell and the produced pion in (n1) pionic atom states. Then, (n, dπ - ) cross sections are estimated. (p, 2 Heπ - ) reaction would have cross sections similar to the cross section of (n, dπ - ) reaction. In conclusion, it seems best to do (n, p) experiment on heavy nuclei for deeply bound pionic atom. (Nogami, K.)

  16. Exactly solvable birth and death processes

    International Nuclear Information System (INIS)

    Sasaki, Ryu

    2009-01-01

    Many examples of exactly solvable birth and death processes, a typical stationary Markov chain, are presented together with the explicit expressions of the transition probabilities. They are derived by similarity transforming exactly solvable 'matrix' quantum mechanics, which is recently proposed by Odake and the author [S. Odake and R. Sasaki, J. Math. Phys. 49, 053503 (2008)]. The (q-) Askey scheme of hypergeometric orthogonal polynomials of a discrete variable and their dual polynomials play a central role. The most generic solvable birth/death rates are rational functions of q x (with x being the population) corresponding to the q-Racah polynomial.

  17. Antibacterial and barrier properties of oriented polymer films with ZnO thin films applied with atomic layer deposition at low temperatures

    International Nuclear Information System (INIS)

    Vähä-Nissi, Mika; Pitkänen, Marja; Salo, Erkki; Kenttä, Eija; Tanskanen, Anne; Sajavaara, Timo; Putkonen, Matti; Sievänen, Jenni; Sneck, Asko; Rättö, Marjaana; Karppinen, Maarit; Harlin, Ali

    2014-01-01

    Concerns on food safety, and need for high quality and extended shelf-life of packaged foods have promoted the development of antibacterial barrier packaging materials. Few articles have been available dealing with the barrier or antimicrobial properties of zinc oxide thin films deposited at low temperature with atomic layer deposition (ALD) onto commercial polymer films typically used for packaging purposes. The purpose of this paper was to study the properties of ZnO thin films compared to those of aluminum oxide. It was also possible to deposit ZnO thin films onto oriented polylactic acid and polypropylene films at relatively low temperatures using ozone instead of water as an oxidizing precursor for diethylzinc. Replacing water with ozone changed both the structure and the chemical composition of films deposited on silicon wafers. ZnO films deposited with ozone contained large grains covered and separated probably by a more amorphous and uniform layer. These thin films were also assumed to contain zinc salts of carboxylic acids. The barrier properties of a 25 nm ZnO thin film deposited with ozone at 100 °C were quite close to those obtained earlier with ALD Al 2 O 3 of similar apparent thickness on similar polymer films. ZnO thin films deposited at low temperature indicated migration of antibacterial agent, while direct contact between ZnO and Al 2 O 3 thin films and bacteria promoted antibacterial activity. - Highlights: • Thin films were grown from diethylzinc also with ozone instead of water at 70 and 100 °C. • ZnO films deposited with diethylzinc and ozone had different structures and chemistries. • Best barrier properties obtained with zinc oxide films close to those obtained with Al 2 O 3 • Ozone as oxygen source provided better barrier properties at 100 °C than water. • Both aluminum and zinc oxide thin films showed antimicrobial activity against E. coli

  18. Properties of nanostructured undoped ZrO{sub 2} thin film electrolytes by plasma enhanced atomic layer deposition for thin film solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Gu Young; Noh, Seungtak; Lee, Yoon Ho; Cha, Suk Won, E-mail: ybkim@hanyang.ac.kr, E-mail: swcha@snu.ac.kr [Department of Mechanical and Aerospace Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 151-744 (Korea, Republic of); Ji, Sanghoon [Graduate School of Convergence Science and Technology, Seoul National University, Iui-dong, Yeongtong-gu, Suwon 443-270 (Korea, Republic of); Hong, Soon Wook; Koo, Bongjun; Kim, Young-Beom, E-mail: ybkim@hanyang.ac.kr, E-mail: swcha@snu.ac.kr [Department of Mechanical Engineering, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul 133-791 (Korea, Republic of); An, Jihwan [Manufacturing Systems and Design Engineering Programme, Seoul National University of Science and Technology, 232 Gongneung-ro, Nowon-gu, Seoul 139-743 (Korea, Republic of)

    2016-01-15

    Nanostructured ZrO{sub 2} thin films were prepared by thermal atomic layer deposition (ALD) and by plasma-enhanced atomic layer deposition (PEALD). The effects of the deposition conditions of temperature, reactant, plasma power, and duration upon the physical and chemical properties of ZrO{sub 2} films were investigated. The ZrO{sub 2} films by PEALD were polycrystalline and had low contamination, rough surfaces, and relatively large grains. Increasing the plasma power and duration led to a clear polycrystalline structure with relatively large grains due to the additional energy imparted by the plasma. After characterization, the films were incorporated as electrolytes in thin film solid oxide fuel cells, and the performance was measured at 500 °C. Despite similar structure and cathode morphology of the cells studied, the thin film solid oxide fuel cell with the ZrO{sub 2} thin film electrolyte by the thermal ALD at 250 °C exhibited the highest power density (38 mW/cm{sup 2}) because of the lowest average grain size at cathode/electrolyte interface.

  19. [Effects of annealing temperature on the structure and optical properties of ZnMgO films prepared by atom layer deposition].

    Science.gov (United States)

    Sun, Dong-Xiao; Li, Jin-Hua; Fang, Xuan; Chen, Xin-Ying; Fang, Fang; Chu, Xue-Ying; Wei, Zhi-Peng; Wang, Xiao-Hua

    2014-07-01

    In the present paper, we report the research on the effects of annealing temperature on the crystal quality and optical properties of ZnMgO films deposited by atom layer deposition(ALD). ZnMgO films were prepared on quartz substrates by ALD and then some of the samples were treated in air ambient at different annealing temperature. The effects of annealing temperature on the crystal quality and optical properties of ZnMgO films were characterized by X-ray diffraction (XRD), photoluminescence (PL) and ultraviolet-visible (UV-Vis) absorption spectra. The XRD results showed that the crystal quality of ZnMgO films was significantly improved when the annealing temperature was 600 degrees C, meanwhile the intensity of(100) diffraction peak was the strongest. Combination of PL and UV-Vis absorption measurements showed that it can strongly promote the Mg content increasing in ZnMgO films and increase the band gap of films. So the results illustrate that suitable annealing temperature can effectively improve the crystal quality and optical properties of ZnMgO films.

  20. Correlative STED and Atomic Force Microscopy on Live Astrocytes Reveals Plasticity of Cytoskeletal Structure and Membrane Physical Properties during Polarized Migration

    Directory of Open Access Journals (Sweden)

    Nathalie Rouach

    2017-04-01

    Full Text Available The plasticity of the cytoskeleton architecture and membrane properties is important for the establishment of cell polarity, adhesion and migration. Here, we present a method which combines stimulated emission depletion (STED super-resolution imaging and atomic force microscopy (AFM to correlate cytoskeletal structural information with membrane physical properties in live astrocytes. Using STED compatible dyes for live cell imaging of the cytoskeleton, and simultaneously mapping the cell surface topology with AFM, we obtain unprecedented detail of highly organized networks of actin and microtubules in astrocytes. Combining mechanical data from AFM with optical imaging of actin and tubulin further reveals links between cytoskeleton organization and membrane properties. Using this methodology we illustrate that scratch-induced migration induces cytoskeleton remodeling. The latter is caused by a polarization of actin and microtubule elements within astroglial cell processes, which correlates strongly with changes in cell stiffness. The method opens new avenues for the dynamic probing of the membrane structural and functional plasticity of living brain cells. It is a powerful tool for providing new insights into mechanisms of cell structural remodeling during physiological or pathological processes, such as brain development or tumorigenesis.

  1. Hybrid compounds of Keggin polyoxotungstate with transition metal ion as the central atom. Synthesis, structure and properties

    Science.gov (United States)

    Li, Xiao-Min; Chen, Ya-Guang; Shi, Tian

    2016-02-01

    The compounds (Hbipy)2[Co(bipy)2(H2O)4]2(CoW12O40)·2bipy·7H2O (1) and [Ni2(Hbipy)2(bipy)(H2O)4(H2W12O40)]·5H2O (2) (bipy = 4,4-bipyridine) were synthesized hydrothermally and characterized by elemental analysis, IR spectroscopy, TG analyses, solid ultraviolet diffuse spectroscopy and single crystal X-ray diffraction method. In 1 the complex ions, [Co(bipy)2(H2O)4]2+, construct a supramolecular layer through π-π stacking interaction. The heteropolyanions with central Co atom and supramolecular layers are linked by hydrogen bonds. In 2 a 2D structure is formed from metatungstate anions and binuclear Ni-bipy complexes through the coordination of metatungstate anions and bipy to Ni ions. Between the layers and bipyridine molecules are the hydrogen bond interactions. The formation of 1 and 2 shows that the solution acidity and metal ions influence greatly the structure of the compounds. Solid ultraviolet diffusion results indicate that the compounds 1 and 2 are potential semiconductor materials. In 1 and 2 there exists a weak antiferromagnetic interaction.

  2. Enhanced electrical properties of dual-layer channel ZnO thin film transistors prepared by atomic layer deposition

    Science.gov (United States)

    Li, Huijin; Han, Dedong; Dong, Junchen; Yu, Wen; Liang, Yi; Luo, Zhen; Zhang, Shengdong; Zhang, Xing; Wang, Yi

    2018-05-01

    The thin film transistors (TFTs) with a dual-layer channel structure combing ZnO thin layer grown at 200 °C and ZnO film grown at 120 °C by atomic layer deposition are fabricated. The dual-layer channel TFT exhibits a low leakage current of 2.8 × 10-13 A, Ion/Ioff ratio of 3.4 × 109, saturation mobility μsat of 12 cm2 V-1 s-1, subthreshold swing (SS) of 0.25 V/decade. The SS value decreases to 0.18 V/decade after the annealing treatment in O2 due to the reduction of the trap states at the channel/dielectric interface and in the bulk channel layer. The enhanced performance obtained from the dual-layer channel TFTs is due to the ability of maintaining high mobility and suppressing the increase in the off-current at the same time.

  3. First-Principles Study on the Adsorption Properties of Transition-Metal Atoms on CaO(001) Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Byung Deok [University of Seoul, Seoul (Korea, Republic of); Jang, Young-Rok [Incheon National University, Incheon (Korea, Republic of)

    2017-03-15

    By using first-principles electronic-structure calculations based on the density functional theory, we systematically investigated the adsorption properties of transition-metal (TM) adatoms on CaO(001) surfaces. Optimized adsorption structures and energetics of TM adatoms on CaO(001) are reported for various adsorption structures. The results are different from those of TM adatoms on MgO(001). Concomitantly, this suggests different dynamical properties of TM adatoms on CaO(001) surfaces as compared with TM adatoms on MgO(001) surfaces. Also performed was an analysis of the electronic structures of the TM adatoms on CaO(001) by using the energy positions of the adsorbate states with respect to the valence band maximum of CaO. The results are discussed in connection with the charge states of the TM adatoms on doped CaO(001).

  4. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Science.gov (United States)

    Morita, Kazuki; Yasuoka, Kenji

    2018-03-01

    Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  5. Atomic-scale structure and properties of highly stable antiphase boundary defects in Fe3O4.

    Science.gov (United States)

    McKenna, Keith P; Hofer, Florian; Gilks, Daniel; Lazarov, Vlado K; Chen, Chunlin; Wang, Zhongchang; Ikuhara, Yuichi

    2014-12-10

    The complex and intriguing properties of the ferrimagnetic half metal magnetite (Fe 3 O 4 ) are of continuing fundamental interest as well as being important for practical applications in spintronics, magnetism, catalysis and medicine. There is considerable speculation concerning the role of the ubiquitous antiphase boundary (APB) defects in magnetite, however, direct information on their structure and properties has remained challenging to obtain. Here we combine predictive first principles modelling with high-resolution transmission electron microscopy to unambiguously determine the three-dimensional structure of APBs in magnetite. We demonstrate that APB defects on the {110} planes are unusually stable and induce antiferromagnetic coupling between adjacent domains providing an explanation for the magnetoresistance and reduced spin polarization often observed. We also demonstrate how the high stability of the {110} APB defects is connected to the existence of a metastable bulk phase of Fe 3 O 4 , which could be stabilized by strain in films or nanostructures.

  6. Exploring the retention properties of CaF2 nanoparticles as possible additives for dental care application with tapping-mode atomic force microscope in liquid.

    Science.gov (United States)

    Wasem, Matthias; Köser, Joachim; Hess, Sylvia; Gnecco, Enrico; Meyer, Ernst

    2014-01-13

    Amplitude-modulation atomic force microscopy (AM-AFM) is used to determine the retention properties of CaF2 nanoparticles adsorbed on mica and on tooth enamel in liquid. From the phase-lag of the forced cantilever oscillation the local energy dissipation at the detachment point of the nanoparticle was determined. This enabled us to compare different as-synthesized CaF2 nanoparticles that vary in shape, size and surface structure. CaF2 nanoparticles are candidates for additives in dental care products as they could serve as fluorine-releasing containers preventing caries during a cariogenic acid attack on the teeth. We show that the adherence of the nanoparticles is increased on the enamel substrate compared to mica, independently of the substrate roughness, morphology and size of the particles.

  7. Band Offsets and Interfacial Properties of HfAlO Gate Dielectric Grown on InP by Atomic Layer Deposition.

    Science.gov (United States)

    Yang, Lifeng; Wang, Tao; Zou, Ying; Lu, Hong-Liang

    2017-12-01

    X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy have been used to determine interfacial properties of HfO 2 and HfAlO gate dielectrics grown on InP by atomic layer deposition. An undesirable interfacial InP x O y layer is easily formed at the HfO 2 /InP interface, which can severely degrade the electrical performance. However, an abrupt interface can be achieved when the growth of the HfAlO dielectric on InP starts with an ultrathin Al 2 O 3 layer. The valence and conduction band offsets for HfAlO/InP heterojunctions have been determined to be 1.87 ± 0.1 and 2.83 ± 0.1 eV, respectively. These advantages make HfAlO a potential dielectric for InP MOSFETs.

  8. Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime

    Science.gov (United States)

    Hou, Yong; Fu, Yongsheng; Bredow, Richard; Kang, Dongdong; Redmer, Ronald; Yuan, Jianmin

    2017-03-01

    The average-atom model combined with the hyper-netted chain approximation is an efficient tool for electronic and ionic structure calculations for warm dense matter. Here we generalize this method in order to describe non-equilibrium states with different electron and ion temperature as produced in laser-matter interactions on ultra-short time scales. In particular, the electron-ion and ion-ion correlation effects are considered when calculating the electron structure. We derive an effective ion-ion pair-potential using the electron densities in the framework of temperature-depended density functional theory. Using this ion-ion potential we perform molecular dynamics simulations in order to determine the ionic transport properties such as the ionic diffusion coefficient and the shear viscosity through the ionic velocity autocorrelation functions.

  9. Exploring the retention properties of CaF2 nanoparticles as possible additives for dental care application with tapping-mode atomic force microscope in liquid

    Directory of Open Access Journals (Sweden)

    Matthias Wasem

    2014-01-01

    Full Text Available Amplitude-modulation atomic force microscopy (AM-AFM is used to determine the retention properties of CaF2 nanoparticles adsorbed on mica and on tooth enamel in liquid. From the phase-lag of the forced cantilever oscillation the local energy dissipation at the detachment point of the nanoparticle was determined. This enabled us to compare different as-synthesized CaF2 nanoparticles that vary in shape, size and surface structure. CaF2 nanoparticles are candidates for additives in dental care products as they could serve as fluorine-releasing containers preventing caries during a cariogenic acid attack on the teeth. We show that the adherence of the nanoparticles is increased on the enamel substrate compared to mica, independently of the substrate roughness, morphology and size of the particles.

  10. Climbing ability of teneral and sclerotized adult bed bugs and assessment of adhesive properties of the exoskeletal fluid using atomic force microscopy.

    Directory of Open Access Journals (Sweden)

    Kevin R Hinson

    Full Text Available We observed that teneral adults (72 h, and sclerotized group 2 (S2 bed bugs (n = 30, height climbed = 2.64 cm at >72 h post molt. When heights from all climbing events were summed, teneral bed bugs (650.8 cm climbed differed significantly (P< 0.01 from recently sclerotized (82 cm climbed and sclerotized (group 1 = 104.6 cm climbed, group 2 = 107.8 cm climbed bed bugs. These findings suggested that the external surface of teneral bed bug exoskeletons possess an adhesive property. Using atomic force microscopy (AFM, we found that adhesion force of an exoskeletal (presumably molting fluid decreased almost five-fold from 88 to 17 nN within an hour of molting. Our findings may have implications for laboratory safety and the effectiveness of bed bug traps, barriers, and biomimetic-based adhesives.

  11. Implementation of atomic layer deposition-based AlON gate dielectrics in AlGaN/GaN MOS structure and its physical and electrical properties

    Science.gov (United States)

    Nozaki, Mikito; Watanabe, Kenta; Yamada, Takahiro; Shih, Hong-An; Nakazawa, Satoshi; Anda, Yoshiharu; Ueda, Tetsuzo; Yoshigoe, Akitaka; Hosoi, Takuji; Shimura, Takayoshi; Watanabe, Heiji

    2018-06-01

    Alumina incorporating nitrogen (aluminum oxynitride; AlON) for immunity against charge injection was grown on a AlGaN/GaN substrate through the repeated atomic layer deposition (ALD) of AlN layers and in situ oxidation in ozone (O3) ambient under optimized conditions. The nitrogen distribution was uniform in the depth direction, the composition was controllable over a wide range (0.5–32%), and the thickness could be precisely controlled. Physical analysis based on synchrotron radiation X-ray photoelectron spectroscopy (SR-XPS) revealed that harmful intermixing at the insulator/AlGaN interface causing Ga out-diffusion in the gate stack was effectively suppressed by this method. AlON/AlGaN/GaN MOS capacitors were fabricated, and they had excellent electrical properties and immunity against electrical stressing as a result of the improved interface stability.

  12. Common Frontiers of the Exact Sciences and the Humanities

    Science.gov (United States)

    Hiebert, Erwin N.

    The physicist Franz Serafin Exner (1849-1926) was a prominent Austrian spokesman for the new developments that were coupled with turn-of-the-century experiments and theories related to entropy thermodynamics, the internally structured atom, quantum theory, and relativity. The Exner circle found its inspiration in the intellectual world of Ludwig Boltzmann and his teachers, colleagues, and students. Cross-discipline discussions on common and divergent frontiers of the exact sciences and the humanities meaningfully converged on the significance, comparison, and transfer of concepts such as the laws of nature, causality, probability, and chance. Oswald Spengler's Decline of the West, with its pessimistic, subjectivistic, and negative science-directed messages provided Exner with the opportunity to sharpen his support for the new scientific trends in physics - thus to champion the search for objective truth.

  13. Entanglement dynamics following a sudden quench: An exact solution

    Science.gov (United States)

    Ghosh, Supriyo; Gupta, Kumar S.; Srivastava, Shashi C. L.

    2017-12-01

    We present an exact and fully analytical treatment of the entanglement dynamics for an isolated system of N coupled oscillators following a sudden quench of the system parameters. The system is analyzed using the solutions of the time-dependent Schrodinger's equation, which are obtained by solving the corresponding nonlinear Ermakov equations. The entanglement entropies exhibit a multi-oscillatory behaviour, where the number of dynamically generated time scales increases with N. The harmonic chains exhibit entanglement revival and for larger values of N (> 10), we find near-critical logarithmic scaling for the entanglement entropy, which is modulated by a time-dependent factor. The N = 2 case is equivalent to the two-site Bose-Hubbard model in the tunneling regime, which is amenable to empirical realization in cold-atom systems.

  14. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques

    2015-01-01

    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  15. Two atoms scattering at low and cold energies

    Indian Academy of Sciences (India)

    A modified static-exchange model is developed to study the collision of an atom with another atom. It includes the effect of long-range dipole–dipole van der Waals interaction between two atoms in addition to the exact effect of short-range force due to Coulomb exchange between two system electrons. Both these ...

  16. Analytical relativistic self-consistent-field calculations for atoms

    International Nuclear Information System (INIS)

    Barthelat, J.C.; Pelissier, M.; Durand, P.

    1980-01-01

    A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions

  17. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  18. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  19. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  20. Exactly solvable energy-dependent potentials

    International Nuclear Information System (INIS)

    Garcia-Martinez, J.; Garcia-Ravelo, J.; Pena, J.J.; Schulze-Halberg, A.

    2009-01-01

    We introduce a method for constructing exactly-solvable Schroedinger equations with energy-dependent potentials. Our method is based on converting a general linear differential equation of second order into a Schroedinger equation with energy-dependent potential. Particular examples presented here include harmonic oscillator, Coulomb and Morse potentials with various types of energy dependence.

  1. Exact relativistic cylindrical solution of disordered radiation

    International Nuclear Information System (INIS)

    Fonseca Teixeira, A.F. da; Wolk, I.; Som, M.M.

    1976-05-01

    A source free disordered distribution of electromagnetic radiation is considered in Einstein' theory, and a time independent exact solution with cylindrical symmetry is obtained. The gravitation and pressure effects of the radiation alone are sufficient to give the distribution an equilibrium. A finite maximum concentration is found on the axis of symmetry, and decreases monotonically to zero outwards. Timelike and null geodesics are discussed

  2. New exact solutions for two nonlinear equations

    International Nuclear Information System (INIS)

    Wang Quandi; Tang Minying

    2008-01-01

    In this Letter, we investigate two nonlinear equations given by u t -u xxt +3u 2 u x =2u x u xx +uu xxx and u t -u xxt +4u 2 u x =3u x u xx +uu xxx . Through some special phase orbits we obtain four new exact solutions for each equation above. Some previous results are extended

  3. Exact Optimum Design of Segmented Thermoelectric Generators

    Directory of Open Access Journals (Sweden)

    M. Zare

    2016-01-01

    Full Text Available A considerable difference between experimental and theoretical results has been observed in the studies of segmented thermoelectric generators (STEGs. Because of simplicity, the approximate methods are widely used for design and optimization of the STEGs. This study is focused on employment of exact method for design and optimization of STEGs and comparison of exact and approximate results. Thus, using new highly efficient thermoelectric materials, four STEGs are proposed to operate in the temperature range of 300 to 1300 kelvins. The proposed STEGs are optimally designed to achieve maximum efficiency. Design and performance characteristics of the optimized generators including maximum conversion efficiency and length of elements are calculated through both exact and approximate methods. The comparison indicates that the approximate method can cause a difference up to 20% in calculation of some design characteristics despite its appropriate results in efficiency calculation. The results also show that the maximum theoretical efficiency of 23.08% is achievable using the new proposed STEGs. Compatibility factor of the selected materials for the proposed STEGs is also calculated using both exact and approximate methods. The comparison indicates a negligible difference in calculation of compatibility factor, despite the considerable difference in calculation of reduced efficiency (temperature independence efficiency.

  4. Exactly marginal deformations from exceptional generalised geometry

    Energy Technology Data Exchange (ETDEWEB)

    Ashmore, Anthony [Merton College, University of Oxford,Merton Street, Oxford, OX1 4JD (United Kingdom); Mathematical Institute, University of Oxford,Andrew Wiles Building, Woodstock Road, Oxford, OX2 6GG (United Kingdom); Gabella, Maxime [Institute for Advanced Study,Einstein Drive, Princeton, NJ 08540 (United States); Graña, Mariana [Institut de Physique Théorique, CEA/Saclay,91191 Gif-sur-Yvette (France); Petrini, Michela [Sorbonne Université, UPMC Paris 05, UMR 7589, LPTHE,75005 Paris (France); Waldram, Daniel [Department of Physics, Imperial College London,Prince Consort Road, London, SW7 2AZ (United Kingdom)

    2017-01-27

    We apply exceptional generalised geometry to the study of exactly marginal deformations of N=1 SCFTs that are dual to generic AdS{sub 5} flux backgrounds in type IIB or eleven-dimensional supergravity. In the gauge theory, marginal deformations are parametrised by the space of chiral primary operators of conformal dimension three, while exactly marginal deformations correspond to quotienting this space by the complexified global symmetry group. We show how the supergravity analysis gives a geometric interpretation of the gauge theory results. The marginal deformations arise from deformations of generalised structures that solve moment maps for the generalised diffeomorphism group and have the correct charge under the generalised Reeb vector, generating the R-symmetry. If this is the only symmetry of the background, all marginal deformations are exactly marginal. If the background possesses extra isometries, there are obstructions that come from fixed points of the moment maps. The exactly marginal deformations are then given by a further quotient by these extra isometries. Our analysis holds for any N=2 AdS{sub 5} flux background. Focussing on the particular case of type IIB Sasaki-Einstein backgrounds we recover the result that marginal deformations correspond to perturbing the solution by three-form flux at first order. In various explicit examples, we show that our expression for the three-form flux matches those in the literature and the obstruction conditions match the one-loop beta functions of the dual SCFT.

  5. Exactly solvable position dependent mass schroedinger equation

    International Nuclear Information System (INIS)

    Koc, R.; Tuetuencueler, H.; Koercuek, E.

    2002-01-01

    Exact solution of the Schrodinger equation with a variable mass is presented. We have derived general expressions for the eigenstates and eigenvalues of the position dependent mass systems. We provide supersymmetric and Lie algebraic methods to discuss the position dependent mass systems

  6. Compiling Relational Bayesian Networks for Exact Inference

    DEFF Research Database (Denmark)

    Jaeger, Manfred; Darwiche, Adnan; Chavira, Mark

    2006-01-01

    We describe in this paper a system for exact inference with relational Bayesian networks as defined in the publicly available PRIMULA tool. The system is based on compiling propositional instances of relational Bayesian networks into arithmetic circuits and then performing online inference...

  7. Compiling Relational Bayesian Networks for Exact Inference

    DEFF Research Database (Denmark)

    Jaeger, Manfred; Chavira, Mark; Darwiche, Adnan

    2004-01-01

    We describe a system for exact inference with relational Bayesian networks as defined in the publicly available \\primula\\ tool. The system is based on compiling propositional instances of relational Bayesian networks into arithmetic circuits and then performing online inference by evaluating...

  8. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  9. Atomic Data for Neutron-capture Elements I. Photoionization and Recombination Properties of Low-charge Selenium Ions

    Science.gov (United States)

    Sterling, N. C.; Witthoeft, Michael

    2011-01-01

    We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections. and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six ions of the trans-iron element Se. These calculations were motivated by the recent detection of Se emission lines in a large number of planetary nebulae. Se is a potentially useful tracer of neutron-capture nucleosynthesis. but accurate determinations of its abundance in photoionized nebulae have been hindered by the lack of atomic data governing its ionization balance. Our calculations were carried out in intermediate coupling with semi re1ativistic radial wavefunctions. PI and recombination data were determined for levels within the ground configuration of each ion, and experimental PI cross-section measurements were used to benchmark our results. For DR, we allowed (Delta)n = 0 core excitations, which are important at photoionized plasma temperatures. We find that DR is the dominant recombination process for each of these Se ions at temperatures representative of photoionized nebulae (approx.10(exp 4) K). In order to estimate the uncertainties of these data, we compared results from three different configuration-interaction expansions for each ion, and also tested the sensitivity of the results to the radial scaling factors in the structure calculations. We find that the internal uncertainties are typically 30-50% for the direct PI cross sections and approx.10% for the computed RR rate coefficients, while those for low-temperature DR can be considerably larger (from 15-30% up to two orders of magnitude) due to the unknown energies of near-threshold autoionization resonances. These data are available at the CDS, and fitting coefficients to the total RR and DR rate coefficients are presented. The results are suitable for incorporation into photoionization codes used to numerically simulate

  10. Investigation of adhesion and mechanical properties of human glioma cells by single cell force spectroscopy and atomic force microscopy.

    Science.gov (United States)

    Andolfi, Laura; Bourkoula, Eugenia; Migliorini, Elisa; Palma, Anita; Pucer, Anja; Skrap, Miran; Scoles, Giacinto; Beltrami, Antonio Paolo; Cesselli, Daniela; Lazzarino, Marco

    2014-01-01

    Active cell migration and invasion is a peculiar feature of glioma that makes this tumor able to rapidly infiltrate into the surrounding brain tissue. In our recent work, we identified a novel class of glioma-associated-stem cells (defined as GASC for high-grade glioma--HG--and Gasc for low-grade glioma--LG) that, although not tumorigenic, act supporting the biological aggressiveness of glioma-initiating stem cells (defined as GSC for HG and Gsc for LG) favoring also their motility. Migrating cancer cells undergo considerable molecular and cellular changes by remodeling their cytoskeleton and cell interactions with surrounding environment. To get a better understanding about the role of the glioma-associated-stem cells in tumor progression, cell deformability and interactions between glioma-initiating stem cells and glioma-associated-stem cells were investigated. Adhesion of HG/LG-cancer cells on HG/LG-glioma-associated stem cells was studied by time-lapse microscopy, while cell deformability and cell-cell adhesion strengths were quantified by indentation measurements by atomic force microscopy and single cell force spectroscopy. Our results demonstrate that for both HG and LG glioma, cancer-initiating-stem cells are softer than glioma-associated-stem cells, in agreement with their neoplastic features. The adhesion strength of GSC on GASC appears to be significantly lower than that observed for Gsc on Gasc. Whereas, GSC spread and firmly adhere on Gasc with an adhesion strength increased as compared to that obtained on GASC. These findings highlight that the grade of glioma-associated-stem cells plays an important role in modulating cancer cell adhesion, which could affect glioma cell migration, invasion and thus cancer aggressiveness. Moreover this work provides evidence about the importance of investigating cell adhesion and elasticity for new developments in disease diagnostics and therapeutics.

  11. Atomic Energy Act 1946

    International Nuclear Information System (INIS)

    1946-01-01

    This Act provides for the development of atomic energy in the United Kingdom and for its control. It details the duties and powers of the competent Minister, in particular his powers to obtain information on and to inspect materials, plant and processes, to control production and use of atomic energy and publication of information thereon. Also specified is the power to search for and work minerals and to acquire property. (NEA) [fr

  12. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  13. A quasi-exactly solvable Lipkin-Meshkov-Glick model

    International Nuclear Information System (INIS)

    Pan Feng; Lin Jijie; Xue Xiaogang; Draayer, J P

    2010-01-01

    We prove that a special Lipkin-Meshkov-Glick model is quasi-exactly solvable with solutions that can be expressed in the SU(2) coherent state form. Ground-state properties of the model are studied analytically. We also show that the model reduces to the standard two-site Bose-Hubbard model in the large-N limit for finite U/t or large (N - 1)|U|/t cases with finite N, which proves that in these cases the ground state of the standard two-site Bose-Hubbard model is an SU(2) coherent state.

  14. Transversal magnetotransport in Weyl semimetals: Exact numerical approach

    Science.gov (United States)

    Behrends, Jan; Kunst, Flore K.; Sbierski, Björn

    2018-02-01

    Magnetotransport experiments on Weyl semimetals are essential for investigating the intriguing topological and low-energy properties of Weyl nodes. If the transport direction is perpendicular to the applied magnetic field, experiments have shown a large positive magnetoresistance. In this work we present a theoretical scattering matrix approach to transversal magnetotransport in a Weyl node. Our numerical method confirms and goes beyond the existing perturbative analytical approach by treating disorder exactly. It is formulated in real space and is applicable to mesoscopic samples as well as in the bulk limit. In particular, we study the case of clean and strongly disordered samples.

  15. Mass Deformed Exact S-parameter in Conformal Theories

    DEFF Research Database (Denmark)

    Sannino, Francesco

    2010-01-01

    the existence of a universal lower bound on the opportunely normalized S parameter and explore its theoretical and phenomenological implications. Our exact results constitute an ideal framework to correctly interpret the lattice studies of the conformal window of strongly interacting theories....... leads to drastically different limiting values of S. Our results apply to any fermion matter representation and can be used as benchmark for the determination of certain relevant properties of the conformal window of any generic vector like gauge theory with fermionic matter. We finally suggest...

  16. Exact bidirectional X -wave solutions in fiber Bragg gratings

    Science.gov (United States)

    Efremidis, Nikolaos K.; Nye, Nicholas S.; Christodoulides, Demetrios N.

    2017-10-01

    We find exact solutions describing bidirectional pulses propagating in fiber Bragg gratings. They are derived by solving the coupled-mode theory equations and are expressed in terms of products of modified Bessel functions with algebraic functions. Depending on the values of the two free parameters, the general bidirectional X -wave solution can also take the form of a unidirectional pulse. We analyze the symmetries and the asymptotic properties of the solutions and also discuss additional waveforms that are obtained by interference of more than one solution. Depending on their parameters, such pulses can create a sharp focus with high contrast.

  17. Exact partition functions for gauge theories on Rλ3

    Directory of Open Access Journals (Sweden)

    Jean-Christophe Wallet

    2016-11-01

    Full Text Available The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

  18. Exact, multiple soliton solutions of the double sine Gordon equation

    International Nuclear Information System (INIS)

    Burt, P.B.

    1978-01-01

    Exact, particular solutions of the double sine Gordon equation in n dimensional space are constructed. Under certain restrictions these solutions are N solitons, where N <= 2q - 1 and q is the dimensionality of space-time. The method of solution, known as the base equation technique, relates solutions of nonlinear partial differential equations to solutions of linear partial differential equations. This method is reviewed and its applicability to the double sine Gordon equation shown explicitly. The N soliton solutions have the remarkable property that they collapse to a single soliton when the wave vectors are parallel. (author)

  19. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Directory of Open Access Journals (Sweden)

    Kazuki Morita

    2018-03-01

    Full Text Available Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  20. Predictions of thermomagnetic properties of Laves phase compounds: TbAl2, GdAl2 and SmAl2 performed with ATOMIC MATTERS MFA computation system

    Science.gov (United States)

    Michalski, Rafał; Zygadło, Jakub

    2018-04-01

    Recent calculations of properties of TbAl2 GdAl2 and SmAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA are presented. We applied localized electron approach to describe the thermal evolution of Fine Electronic Structure of Tb3+, Gd3+ and Sm3+ ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2, GdAl2 and SmAl2 were calculated based on the fine electronic structure of the 4f8, 4f7 and 4f5 electronic configuration of the Tb3+ and Gd3+ and Sm3+ ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions m(T,Bext); the 4f-electronic components of specific heat c4f(T,Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field - ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from literature and recalculated for universal cubic parameters set for the RAl2 series: A4 = +7.164 Ka04 and A6 = -1.038 Ka06. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

  1. Total and Local Quadratic Indices of the Molecular Pseudograph's Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds

    Directory of Open Access Journals (Sweden)

    Yovani Marrero Ponce

    2003-08-01

    Full Text Available A novel topological approach for obtaining a family of new molecular descriptors is proposed. In this connection, a vector space E (molecular vector space, whose elements are organic molecules, is defined as a “direct sum“ of different ℜi spaces. In this way we can represent molecules having a total of i atoms as elements (vectors of the vector spaces ℜi (i=1, 2, 3,..., n; where n is number of atoms in the molecule. In these spaces the components of the vectors are atomic properties that characterize each kind of atom in particular. The total quadratic indices are based on the calculation of mathematical quadratic forms. These forms are functions of the k-th power of the molecular pseudograph's atom adjacency matrix (M. For simplicity, canonical bases are selected as the quadratic forms' bases. These indices were generalized to “higher analogues“ as number sequences. In addition, this paper also introduces a local approach (local invariant for molecular quadratic indices. This approach is based mainly on the use of a local matrix [Mk(G, FR]. This local matrix is obtained from the k-th power (Mk(G of the atom adjacency matrix M. Mk(G, FR includes the elements of the fragment of interest and those that are connected with it, through paths of length k. Finally, total (and local quadratic indices have been used in QSPR studies of four series of organic compounds. The quantitative models found are significant from a statistical point of view and permit a clear interpretation of the studied properties in terms of the structural features of molecules. External prediction series and cross-validation procedures (leave-one-out and leave-group-out assessed model predictability. The reported method has shown similar results, compared with other topological approaches. The results obtained were the following: a Seven physical properties of 74 normal and branched alkanes (boiling points

  2. Greedy solution of ill-posed problems: error bounds and exact inversion

    International Nuclear Information System (INIS)

    Denis, L; Lorenz, D A; Trede, D

    2009-01-01

    The orthogonal matching pursuit (OMP) is a greedy algorithm to solve sparse approximation problems. Sufficient conditions for exact recovery are known with and without noise. In this paper we investigate the applicability of the OMP for the solution of ill-posed inverse problems in general, and in particular for two deconvolution examples from mass spectrometry and digital holography, respectively. In sparse approximation problems one often has to deal with the problem of redundancy of a dictionary, i.e. the atoms are not linearly independent. However, one expects them to be approximatively orthogonal and this is quantified by the so-called incoherence. This idea cannot be transferred to ill-posed inverse problems since here the atoms are typically far from orthogonal. The ill-posedness of the operator probably causes the correlation of two distinct atoms to become huge, i.e. that two atoms look much alike. Therefore, one needs conditions which take the structure of the problem into account and work without the concept of coherence. In this paper we develop results for the exact recovery of the support of noisy signals. In the two examples, mass spectrometry and digital holography, we show that our results lead to practically relevant estimates such that one may check a priori if the experimental setup guarantees exact deconvolution with OMP. Especially in the example from digital holography, our analysis may be regarded as a first step to calculate the resolution power of droplet holography

  3. Comparison of the cohesive and delamination fatigue properties of atomic-layer-deposited alumina and titania ultrathin protective coatings deposited at 200 °C

    Directory of Open Access Journals (Sweden)

    Farzad Sadeghi-Tohidi

    2014-01-01

    Full Text Available The fatigue properties of ultrathin protective coatings on silicon thin films were investigated. The cohesive and delamination fatigue properties of 22 nm-thick atomic-layered-deposited (ALD titania were characterized and compared to that of 25 nm-thick alumina. Both coatings were deposited at 200 °C. The fatigue rates are comparable at 30 °C, 50% relative humidity (RH while they are one order of magnitude larger for alumina compared to titania at 80 °C, 90% RH. The improved fatigue performance is believed to be related to the improved stability of the ALD titania coating with water compared to ALD alumina, which may in part be related to the fact that ALD titania is crystalline, while ALD alumina is amorphous. Static fatigue crack nucleation and propagation was not observed. The underlying fatigue mechanism is different from previously documented mechanisms, such as stress corrosion cracking, and appears to result from the presence of compressive stresses and a rough coating–substrate interface.

  4. Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling.

    Science.gov (United States)

    Kepaptsoglou, Demie; Baran, Jakub D; Azough, Feridoon; Ekren, Dursun; Srivastava, Deepanshu; Molinari, Marco; Parker, Stephen C; Ramasse, Quentin M; Freer, Robert

    2018-01-02

    A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of A-site-deficient perovskite La 1/3 NbO 3 ceramics. Crystallographic data from X-ray and electron diffraction confirmed that the room temperature structure is orthorhombic with Cmmm as a space group. Atomically resolved imaging and analysis showed that there are two distinct A sites: one is occupied with La and vacancies, and the second site is fully unoccupied. The diffuse superstructure reflections observed through diffraction techniques are shown to originate from La vacancy ordering. La 1/3 NbO 3 ceramics sintered in air showed promising high-temperature thermoelectric properties with a high Seebeck coefficient of S 1 = -650 to -700 μV/K and a low and temperature-stable thermal conductivity of k = 2-2.2 W/m·K in the temperature range of 300-1000 K. First-principles electronic structure calculations are used to link the temperature dependence of the Seebeck coefficient measured experimentally to the evolution of the density of states with temperature and indicate possible avenues for further optimization through electron doping and control of the A-site occupancies. Moreover, lattice thermal conductivity calculations give insights into the dependence of the thermal conductivity on specific crystallographic directions of the material, which could be exploited via nanostructuring to create high-efficiency compound thermoelectrics.

  5. Poly(glycidyl methacrylate) grafted CdSe quantum dots by surface-initiated atom transfer radical polymerization: Novel synthesis, characterization, properties, and cytotoxicity studies

    Energy Technology Data Exchange (ETDEWEB)

    Bach, Long Giang; Islam, Md. Rafiqul [Department of Imaging System Engineering, Pukyong National University, Busan 608-737 (Korea, Republic of); Lee, Doh Chang [Department of Chemical and Biomolecular Engineering, KAIST Institute for the Nanocentury (KINC), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-701 (Korea, Republic of); Lim, Kwon Taek, E-mail: ktlim@pknu.ac.kr [Department of Imaging System Engineering, Pukyong National University, Busan 608-737 (Korea, Republic of)

    2013-10-15

    A novel approach for the synthesis of poly(glycidyl methacrylate) grafted CdSe quantum dot (QDs) (PGMA-g-CdSe) was developed. The PGMA-g-CdSe nanohybrids were synthesized by the surface-initiated atom transfer radical polymerization of glycidyl methacrylate from the surface of the strategic initiator, CdSe-BrIB QDs prepared by the interaction of 2-bromoisobutyryl bromide (BrIB) and CdSe-OH QDs. The structure, morphology, and optical property of the PGMA-g-CdSe nanohybrids were analyzed by FT-IR, XPS, TGA, XRD, TEM, and PL. The as-synthesized PGMA-g-CdSe nanohybrids having multi-epoxide groups were employed for the direct coupling of biotin via ring-opening reaction of the epoxide groups to afford the Biotin-f-PGMA-g-CdSe nanobioconjugate. The covalent immobilization of biotin onto PGMA-g-CdSe was confirmed by FT-IR, XPS, and EDX. Biocompatibility and imaging properties of the Biotin-f-PGMA-g-CdSe were investigated by MTT bioassay and PL analysis, respectively. The cell viability study suggested that the biocompatibility was significantly enhanced by the functionalization of CdSe QDs by biotin and PGMA.

  6. Effects of Tumor Necrosis Factor-α on Morphology and Mechanical Properties of HCT116 Human Colon Cancer Cells Investigated by Atomic Force Microscopy.

    Science.gov (United States)

    Liu, Huiqing; Wang, Nan; Zhang, Zhe; Wang, Hongda; Du, Jun; Tang, Jilin

    2017-01-01

    Chronic inflammation orchestrates the tumor microenvironment and is strongly associated with cancer. Tumor necrosis factor- α (TNF α ) is involved in tumor invasion and metastasis by inducing epithelial to mesenchymal transition (EMT). This process is defined by the loss of epithelial characteristics and gain of mesenchymal traits. The mechanisms of TNF α -induced EMT in cancer cells have been well studied. However, mechanical properties have not yet been probed. In this work, atomic force microscopy (AFM) was applied to investigate the morphology and mechanical properties of EMT in HCT116 human colon cancer cells. A remarkable morphological change from cobblestone shape to spindle-like morphology was observed. In parallel, AFM images showed that the cellular cytoskeleton was rearranged from a cortical to a stress-fiber pattern. Moreover, cell stiffness measurements indicated that Young's modulus of cells gradually reduced from 1 to 3 days with TNF α -treatment, but it has an apparent increase after 4 days of treatment compared with that for 3 days. Additionally, Young's modulus of the cells treated with TNF α for 4 days is slightly larger than that for 1 or 2 days, but still less than that of the untreated cells. Our work contributes to a better understanding of colorectal cancer metastasis induced by inflammation.

  7. Effects of Tumor Necrosis Factor-α on Morphology and Mechanical Properties of HCT116 Human Colon Cancer Cells Investigated by Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Huiqing Liu

    2017-01-01

    Full Text Available Chronic inflammation orchestrates the tumor microenvironment and is strongly associated with cancer. Tumor necrosis factor-α (TNFα is involved in tumor invasion and metastasis by inducing epithelial to mesenchymal transition (EMT. This process is defined by the loss of epithelial characteristics and gain of mesenchymal traits. The mechanisms of TNFα-induced EMT in cancer cells have been well studied. However, mechanical properties have not yet been probed. In this work, atomic force microscopy (AFM was applied to investigate the morphology and mechanical properties of EMT in HCT116 human colon cancer cells. A remarkable morphological change from cobblestone shape to spindle-like morphology was observed. In parallel, AFM images showed that the cellular cytoskeleton was rearranged from a cortical to a stress-fiber pattern. Moreover, cell stiffness measurements indicated that Young’s modulus of cells gradually reduced from 1 to 3 days with TNFα-treatment, but it has an apparent increase after 4 days of treatment compared with that for 3 days. Additionally, Young’s modulus of the cells treated with TNFα for 4 days is slightly larger than that for 1 or 2 days, but still less than that of the untreated cells. Our work contributes to a better understanding of colorectal cancer metastasis induced by inflammation.

  8. Atomic force microscopy stiffness tomography on living Arabidopsis thaliana cells reveals the mechanical properties of surface and deep cell-wall layers during growth.

    Science.gov (United States)

    Radotić, Ksenija; Roduit, Charles; Simonović, Jasna; Hornitschek, Patricia; Fankhauser, Christian; Mutavdžić, Dragosav; Steinbach, Gabor; Dietler, Giovanni; Kasas, Sandor

    2012-08-08

    Cell-wall mechanical properties play a key role in the growth and the protection of plants. However, little is known about genuine wall mechanical properties and their growth-related dynamics at subcellular resolution and in living cells. Here, we used atomic force microscopy (AFM) stiffness tomography to explore stiffness distribution in the cell wall of suspension-cultured Arabidopsis thaliana as a model of primary, growing cell wall. For the first time that we know of, this new imaging technique was performed on living single cells of a higher plant, permitting monitoring of the stiffness distribution in cell-wall layers as a function of the depth and its evolution during the different growth phases. The mechanical measurements were correlated with changes in the composition of the cell wall, which were revealed by Fourier-transform infrared (FTIR) spectroscopy. In the beginning and end of cell growth, the average stiffness of the cell wall was low and the wall was mechanically homogenous, whereas in the exponential growth phase, the average wall stiffness increased, with increasing heterogeneity. In this phase, the difference between the superficial and deep wall stiffness was highest. FTIR spectra revealed a relative increase in the polysaccharide/lignin content. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  9. Poly(glycidyl methacrylate) grafted CdSe quantum dots by surface-initiated atom transfer radical polymerization: Novel synthesis, characterization, properties, and cytotoxicity studies

    International Nuclear Information System (INIS)

    Bach, Long Giang; Islam, Md. Rafiqul; Lee, Doh Chang; Lim, Kwon Taek

    2013-01-01

    A novel approach for the synthesis of poly(glycidyl methacrylate) grafted CdSe quantum dot (QDs) (PGMA-g-CdSe) was developed. The PGMA-g-CdSe nanohybrids were synthesized by the surface-initiated atom transfer radical polymerization of glycidyl methacrylate from the surface of the strategic initiator, CdSe-BrIB QDs prepared by the interaction of 2-bromoisobutyryl bromide (BrIB) and CdSe-OH QDs. The structure, morphology, and optical property of the PGMA-g-CdSe nanohybrids were analyzed by FT-IR, XPS, TGA, XRD, TEM, and PL. The as-synthesized PGMA-g-CdSe nanohybrids having multi-epoxide groups were employed for the direct coupling of biotin via ring-opening reaction of the epoxide groups to afford the Biotin-f-PGMA-g-CdSe nanobioconjugate. The covalent immobilization of biotin onto PGMA-g-CdSe was confirmed by FT-IR, XPS, and EDX. Biocompatibility and imaging properties of the Biotin-f-PGMA-g-CdSe were investigated by MTT bioassay and PL analysis, respectively. The cell viability study suggested that the biocompatibility was significantly enhanced by the functionalization of CdSe QDs by biotin and PGMA.

  10. Molecular dynamics simulation for the influence of incident angles of energetic carbon atoms on the structure and properties of diamond-like carbon films

    International Nuclear Information System (INIS)

    Li, Xiaowei; Ke, Peiling; Lee, Kwang-Ryeol; Wang, Aiying

    2014-01-01

    The influence of incident angles of energetic carbon atoms (0–60°) on the structure and properties of diamond-like carbon (DLC) films was investigated by the molecular dynamics simulation using a Tersoff interatomic potential. The present simulation revealed that as the incident angles increased from 0 to 60°, the surface roughness of DLC films increased and the more porous structure was generated. Along the growth direction of DLC films, the whole system could be divided into four regions including substrate region, transition region, stable region and surface region except the case at the incident angle of 60°. When the incident angle was 45°, the residual stress was significantly reduced by 12% with little deterioration of mechanical behavior. The further structure analysis using both the bond angles and bond length distributions indicated that the compressive stress reduction mainly resulted from the relaxation of highly distorted C–C bond length. - Highlights: • The dependence of films properties on different incident angles was investigated. • The change of incident angles reduced the stress without obvious damage of density. • The stress reduction attributed to the relaxation of highly distorted bond length

  11. Determination of electronic and atomic properties of surface, bulk and buried interfaces: Simultaneous combination of hard X-ray photoelectron spectroscopy and X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Rubio-Zuazo, J., E-mail: rubio@esrf.fr [SpLine, Spanish CRG BM25 Beamline at the ESRF, ESRF, B.P. 220, F-38043 Grenoble (France); Instituto de Ciencia de Materiales de Madrid, ICMM, CSIC, Cantoblanco, E-28049 Madrid (Spain); Castro, G.R. [SpLine, Spanish CRG BM25 Beamline at the ESRF, ESRF, B.P. 220, F-38043 Grenoble (France); Instituto de Ciencia de Materiales de Madrid, ICMM, CSIC, Cantoblanco, E-28049 Madrid (Spain)

    2013-10-15

    Highlights: •We have developed a novel and exceptional tool for non-destructive characterization of bulk and buried interfaces that combine XRD and HAXPES. •We studied the correlation between the atomic, electronic and transport properties of oxygen deficient manganite thin films. •The diffraction data showed a cooperative tilt of the MnO{sub 6} block along the out-of-plane direction. •We shown the absence of the conventional basal plane rotation for the oxygen deficient samples. -- Abstract: Hard X-ray photoelectron spectroscopy (HAXPES) is a powerful novel emerging technique for bulk compositional, chemical and electronic properties determination in a non-destructive way. It benefits from the exceptionally large escape depth of high kinetic energy photoelectrons enabling the study of bulk and buried interfaces up to several tens of nanometres depth. Its advantage over conventional XPS is based on the long mean free path of high kinetic energetic photoelectrons. Using the advantage of tuneable X-ray radiation provided by synchrotron sources the photoelectron kinetic energy, i.e. the information depth can be changed and consequently electronic and compositional depth profiles can be obtained. The combination of HAXPES with an atomic structure sensitive technique, as X-ray diffraction, opens a new research field with great potential for many systems in which their electronic properties are intimately linked to their crystallographic structure. At SpLine, the Spanish CRG Beamline at the European Synchrotron Radiation Facility (ESRF) we have developed a novel and exceptional set-up that combine grazing incidence X-ray diffraction (GIXRD) and HAXPES. Both techniques can be operated simultaneously on the same sample and using the same excitation source. The set-up includes a heavy 2S+3D diffractometer and UHV chamber equipped with an electrostatic analyzer. The UHV chamber has also MBE evaporation sources, an ion gun, a LEED optic, a sample heating and cooling

  12. Ubiquitous atom

    International Nuclear Information System (INIS)

    Spruch, G.M.; Spruch, L.

    1974-01-01

    The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)

  13. Exact WKB analysis and cluster algebras

    International Nuclear Information System (INIS)

    Iwaki, Kohei; Nakanishi, Tomoki

    2014-01-01

    We develop the mutation theory in the exact WKB analysis using the framework of cluster algebras. Under a continuous deformation of the potential of the Schrödinger equation on a compact Riemann surface, the Stokes graph may change the topology. We call this phenomenon the mutation of Stokes graphs. Along the mutation of Stokes graphs, the Voros symbols, which are monodromy data of the equation, also mutate due to the Stokes phenomenon. We show that the Voros symbols mutate as variables of a cluster algebra with surface realization. As an application, we obtain the identities of Stokes automorphisms associated with periods of cluster algebras. The paper also includes an extensive introduction of the exact WKB analysis and the surface realization of cluster algebras for nonexperts. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Cluster algebras in mathematical physics’. (paper)

  14. Exact computation of the 9-j symbols

    International Nuclear Information System (INIS)

    Lai Shantao; Chiu Jingnan

    1992-01-01

    A useful algebraic formula for the 9-j symbol has been rewritten for convenient use on a computer. A simple FORTRAN program for the exact computation of 9-j symbols has been written for the VAX with VMS version V5,4-1 according to this formula. The results agree with the approximate values in existing literature. Some specific values of 9-j symbols needed for the intensity and alignments of three-photon nonresonant transitions are tabulated. Approximate 9-j symbol values beyond the limitation of the computer can also be computed by this program. The computer code of the exact computation of 3-j, 6-j and 9-j symbols are available through electronic mail upon request. (orig.)

  15. Lattice sigma models with exact supersymmetry

    International Nuclear Information System (INIS)

    Simon Catterall; Sofiane Ghadab

    2004-01-01

    We show how to construct lattice sigma models in one, two and four dimensions which exhibit an exact fermionic symmetry. These models are discretized and twisted versions of conventional supersymmetric sigma models with N=2 supersymmetry. The fermionic symmetry corresponds to a scalar BRST charge built from the original supercharges. The lattice theories possess local actions and exhibit no fermion doubling. In the two and four dimensional theories we show that these lattice theories are invariant under additional discrete symmetries. We argue that the presence of these exact symmetries ensures that no fine tuning is required to achieve N=2 supersymmetry in the continuum limit. As a concrete example we show preliminary numerical results from a simulation of the O(3) supersymmetric sigma model in two dimensions. (author)

  16. Model checking exact cost for attack scenarios

    DEFF Research Database (Denmark)

    Aslanyan, Zaruhi; Nielson, Flemming

    2017-01-01

    Attack trees constitute a powerful tool for modelling security threats. Many security analyses of attack trees can be seamlessly expressed as model checking of Markov Decision Processes obtained from the attack trees, thus reaping the benefits of a coherent framework and a mature tool support....... However, current model checking does not encompass the exact cost analysis of an attack, which is standard for attack trees. Our first contribution is the logic erPCTL with cost-related operators. The extended logic allows to analyse the probability of an event satisfying given cost bounds and to compute...... the exact cost of an event. Our second contribution is the model checking algorithm for erPCTL. Finally, we apply our framework to the analysis of attack trees....

  17. Exact folded-band chaotic oscillator.

    Science.gov (United States)

    Corron, Ned J; Blakely, Jonathan N

    2012-06-01

    An exactly solvable chaotic oscillator with folded-band dynamics is shown. The oscillator is a hybrid dynamical system containing a linear ordinary differential equation and a nonlinear switching condition. Bounded oscillations are provably chaotic, and successive waveform maxima yield a one-dimensional piecewise-linear return map with segments of both positive and negative slopes. Continuous-time dynamics exhibit a folded-band topology similar to Rössler's oscillator. An exact solution is written as a linear convolution of a fixed basis pulse and a discrete binary sequence, from which an equivalent symbolic dynamics is obtained. The folded-band topology is shown to be dependent on the symbol grammar.

  18. Exact geodesic distances in FLRW spacetimes

    Science.gov (United States)

    Cunningham, William J.; Rideout, David; Halverson, James; Krioukov, Dmitri

    2017-11-01

    Geodesics are used in a wide array of applications in cosmology and astrophysics. However, it is not a trivial task to efficiently calculate exact geodesic distances in an arbitrary spacetime. We show that in spatially flat (3 +1 )-dimensional Friedmann-Lemaître-Robertson-Walker (FLRW) spacetimes, it is possible to integrate the second-order geodesic differential equations, and derive a general method for finding both timelike and spacelike distances given initial-value or boundary-value constraints. In flat spacetimes with either dark energy or matter, whether dust, radiation, or a stiff fluid, we find an exact closed-form solution for geodesic distances. In spacetimes with a mixture of dark energy and matter, including spacetimes used to model our physical universe, there exists no closed-form solution, but we provide a fast numerical method to compute geodesics. A general method is also described for determining the geodesic connectedness of an FLRW manifold, provided only its scale factor.

  19. Microstructure and mechanical properties of Al-Si-X alloys fabricated by gas atomization and extrusion process

    International Nuclear Information System (INIS)

    Lee, T.H.; Hong, S.J.

    2009-01-01

    In order to develop good wear resistant and high-strength alloys, Al 81 Si 19 alloy was reinforced with transition elements such as Ni and Ce. The solubility of Si in aluminum was amplified, with increasing the Ni and Ce content in the rapidly solidified powders. The extruded bars consist of homogeneously dispersed fine Si particles along with Al 3 Ni and Al 3 Ce compounds (30-120 nm) in aluminum matrix (grain size below 500 nm). The tensile strength at room temperature for Al 81 Si 19 , Al 78 Si 19 Ni 2 Ce 0.5 and Al 76 Si 19 Ni 4 Ce 1 bars extruded at 400 deg. C was estimated as 281, 521, and 668 MPa, respectively. In addition, the maximum tensile strength of 730 MPa was attained in Al 73 Si 19 Ni 7 Ce 1 bulk alloy. The uniform dispersion of precipitates (Si, Al 3 Ni and Al 3 Ce particles) from the supersaturated Al matrix of ternary and quaternary alloys after extrusion was effective for enhanced mechanical properties.

  20. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  1. Exact BPS bound for noncommutative baby Skyrmions

    International Nuclear Information System (INIS)

    Domrin, Andrei; Lechtenfeld, Olaf; Linares, Román; Maceda, Marco

    2013-01-01

    The noncommutative baby Skyrme model is a Moyal deformation of the two-dimensional sigma model plus a Skyrme term, with a group-valued or Grassmannian target. Exact abelian solitonic solutions have been identified analytically in this model, with a singular commutative limit. Inside any given Grassmannian, we establish a BPS bound for the energy functional, which is saturated by these baby Skyrmions. This asserts their stability for unit charge, as we also test in second-order perturbation theory

  2. Exact solutions and singularities in string theory

    International Nuclear Information System (INIS)

    Horowitz, G.T.; Tseytlin, A.A.

    1994-01-01

    We construct two new classes of exact solutions to string theory which are not of the standard plane wave of gauged WZW type. Many of these solutions have curvature singularities. The first class includes the fundamental string solution, for which the string coupling vanishes near the singularity. This suggests that the singularity may not be removed by quantum corrections. The second class consists of hybrids of plane wave and gauged WZW solutions. We discuss a four-dimensional example in detail

  3. Exact diagonalization library for quantum electron models

    Science.gov (United States)

    Iskakov, Sergei; Danilov, Michael

    2018-04-01

    We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

  4. The Effects of Zr Doping on the Optical, Electrical and Microstructural Properties of Thin ZnO Films Deposited by Atomic Layer Deposition

    Directory of Open Access Journals (Sweden)

    Stephania Herodotou

    2015-10-01

    Full Text Available Transparent conducting oxides (TCOs, with high optical transparency (≥85% and low electrical resistivity (10−4 Ω·cm are used in a wide variety of commercial devices. There is growing interest in replacing conventional TCOs such as indium tin oxide with lower cost, earth abundant materials. In the current study, we dope Zr into thin ZnO films grown by atomic layer deposition (ALD to target properties of an efficient TCO. The effects of doping (0–10 at.% Zr were investigated for ~100 nm thick films and the effect of thickness on the properties was investigated for 50–250 nm thick films. The addition of Zr4+ ions acting as electron donors showed reduced resistivity (1.44 × 10−3 Ω·cm, increased carrier density (3.81 × 1020 cm−3, and increased optical gap (3.5 eV with 4.8 at.% doping. The increase of film thickness to 250 nm reduced the electron carrier/photon scattering leading to a further reduction of resistivity to 7.5 × 10−4 Ω·cm and an average optical transparency in the visible/near infrared (IR range up to 91%. The improved n-type properties of ZnO: Zr films are promising for TCO applications after reaching the targets for high carrier density (>1020 cm−3, low resistivity in the order of 10−4 Ω·cm and high optical transparency (≥85%.

  5. Capability for Fine Tuning of the Refractive Index Sensing Properties of Long-Period Gratings by Atomic Layer Deposited Al2O3 Overlays

    Directory of Open Access Journals (Sweden)

    Mateusz Śmietana

    2013-11-01

    Full Text Available This work presents an application of thin aluminum oxide (Al2O3 films obtained using atomic layer deposition (ALD for fine tuning the spectral response and refractive-index (RI sensitivity of long-period gratings (LPGs induced in optical fibers. The technique allows for an efficient and well controlled deposition at monolayer level (resolution ~ 0.12 nm of excellent quality nano-films as required for optical sensors. The effect of Al2O3 deposition on the spectral properties of the LPGs is demonstrated experimentally and numerically. We correlated both the increase in Al2O3 thickness and changes in optical properties of the film with the shift of the LPG resonance wavelength and proved that similar films are deposited on fibers and oxidized silicon reference samples in the same process run. Since the thin overlay effectively changes the distribution of the cladding modes and thus also tunes the device’s RI sensitivity, the tuning can be simply realized by varying number of cycles, which is proportional to thickness of the high-refractive-index (n > 1.6 in infrared spectral range Al2O3 film. The advantage of this approach is the precision in determining the film properties resulting in RI sensitivity of the LPGs. To the best of our knowledge, this is the first time that an ultra-precise method for overlay deposition has been applied on LPGs for RI tuning purposes and the results have been compared with numerical simulations based on LP mode approximation.

  6. Quantum information with Rydberg atoms

    DEFF Research Database (Denmark)

    Saffman, Mark; Walker, T.G.; Mølmer, Klaus

    2010-01-01

    Rydberg atoms with principal quantum number n»1 have exaggerated atomic properties including dipole-dipole interactions that scale as n4 and radiative lifetimes that scale as n3. It was proposed a decade ago to take advantage of these properties to implement quantum gates between neutral atom...... of multiqubit registers, implementation of robust light-atom quantum interfaces, and the potential for simulating quantum many-body physics. The advances of the last decade are reviewed, covering both theoretical and experimental aspects of Rydberg-mediated quantum information processing....

  7. Exactly and completely integrable nonlinear dynamical systems

    International Nuclear Information System (INIS)

    Leznov, A.N.; Savel'ev, M.V.

    1987-01-01

    The survey is devoted to a consitent exposition of the group-algebraic methods for the integration of systems of nonlinear partial differential equations possessing a nontrivial internal symmetry algebra. Samples of exactly and completely integrable wave and evolution equations are considered in detail, including generalized (periodic and finite nonperiodic Toda lattice, nonlinear Schroedinger, Korteweg-de Vries, Lotka-Volterra equations, etc.) For exactly integrable systems the general solutions of the Cauchy and Goursat problems are given in an explicit form, while for completely integrable systems an effective method for the construction of their soliton solutions is developed. Application of the developed methods to a differential geometry problem of classification of the integrable manifolds embeddings is discussed. For exactly integrable systems the supersymmetric extensions are constructed. By the example of the generalized Toda lattice a quantization scheme is developed. It includes an explicit derivation of the corresponding Heisenberg operators and their desription in terms of the quantum algebras of the Hopf type. Among multidimensional systems the four-dimensional self-dual Yang-Mills equations are investigated most attentively with a goal of constructing their general solutions

  8. Exact theory of freeze-out

    International Nuclear Information System (INIS)

    Cannoni, Mirco

    2015-01-01

    We show that the standard theory of thermal production and chemical decoupling of WIMPs is incomplete. The hypothesis that WIMPs are produced and decouple from a thermal bath implies that the rate equation the bath particles interacting with the WIMPs is an algebraic equation that constraints the actual WIMPs abundance to have a precise analytical form down to the temperature x * = m χ /T * . The point x., which coincides with the stationary point of the equation for the quantity Δ = Y-Y 0 , is where the maximum departure of the WIMPs abundance Y from the thermal value Y 0 is reached. For each mass m χ and total annihilation cross section left angle σ ann υ r right angle, the temperature x * and the actual WIMPs abundance Y(x * ) are exactly known. This value provides the true initial condition for the usual differential equation that have to be integrated in the interval x ≥ x * . The matching of the two abundances at x * is continuous and differentiable. The dependence of the present relic abundance on the abundance at an intermediate temperature is an exact result. The exact theory suggests a new analytical approximation that furnishes the relic abundance accurate at the level of 1.2 % in the case of S-wave and P-wave scattering cross sections. We conclude the paper studying the evolution of the WIMPs chemical potential and the entropy production using methods of non-equilibrium thermodynamics. (orig.)

  9. Exact theory of freeze-out

    Science.gov (United States)

    Cannoni, Mirco

    2015-03-01

    We show that the standard theory of thermal production and chemical decoupling of WIMPs is incomplete. The hypothesis that WIMPs are produced and decouple from a thermal bath implies that the rate equation the bath particles interacting with the WIMPs is an algebraic equation that constraints the actual WIMPs abundance to have a precise analytical form down to the temperature . The point , which coincides with the stationary point of the equation for the quantity , is where the maximum departure of the WIMPs abundance from the thermal value is reached. For each mass and total annihilation cross section , the temperature and the actual WIMPs abundance are exactly known. This value provides the true initial condition for the usual differential equation that have to be integrated in the interval . The matching of the two abundances at is continuous and differentiable. The dependence of the present relic abundance on the abundance at an intermediate temperature is an exact result. The exact theory suggests a new analytical approximation that furnishes the relic abundance accurate at the level of 1-2 % in the case of -wave and -wave scattering cross sections. We conclude the paper studying the evolution of the WIMPs chemical potential and the entropy production using methods of non-equilibrium thermodynamics.

  10. Exact Theory of Compressible Fluid Turbulence

    Science.gov (United States)

    Drivas, Theodore; Eyink, Gregory

    2017-11-01

    We obtain exact results for compressible turbulence with any equation of state, using coarse-graining/filtering. We find two mechanisms of turbulent kinetic energy dissipation: scale-local energy cascade and ``pressure-work defect'', or pressure-work at viscous scales exceeding that in the inertial-range. Planar shocks in an ideal gas dissipate all kinetic energy by pressure-work defect, but the effect is omitted by standard LES modeling of pressure-dilatation. We also obtain a novel inverse cascade of thermodynamic entropy, injected by microscopic entropy production, cascaded upscale, and removed by large-scale cooling. This nonlinear process is missed by the Kovasznay linear mode decomposition, treating entropy as a passive scalar. For small Mach number we recover the incompressible ``negentropy cascade'' predicted by Obukhov. We derive exact Kolmogorov 4/5th-type laws for energy and entropy cascades, constraining scaling exponents of velocity, density, and internal energy to sub-Kolmogorov values. Although precise exponents and detailed physics are Mach-dependent, our exact results hold at all Mach numbers. Flow realizations at infinite Reynolds are ``dissipative weak solutions'' of compressible Euler equations, similarly as Onsager proposed for incompressible turbulence.

  11. Atomic-scale microstructures, Raman spectra and dielectric properties of cubic pyrochlore-typed Bi1.5MgNb1.5O7 dielectric ceramics

    KAUST Repository

    Li, Yangyang

    2014-07-01

    Single-phase cubic pyrochlore-typed Bi1.5MgNb 1.5O7 (BMN) dielectric ceramics were synthesized at temperatures of 1050-1200 °C by solid-state reaction method. Their atomic-scale microstructures and dielectric properties were investigated. X-ray diffraction patterns revealed that the BMN ceramics had an average cubic pyrochlore structure, whereas the Raman spectra indicated that they had an essentially cubic symmetry with small local deviations at the A and O\\' sites of the cubic pyrochlore structure. This was confirmed by selected electron area diffraction (SAED) patterns, where the reflections of {442} (not allowed in the cubic pyrochlore with Fd3̄m symmetry) were clearly observed. SEM and TEM images revealed that the average grain size was increased with the sintering temperature, and an un-homogeneous grain growth was observed at high temperatures. HRTEM images and SAED patterns revealed the single-crystalline nature of the BMN ceramic grains. Energy dispersive spectroscopy (EDS) elemental mapping studies indicated that the compositional distributions of Bi, Mg, Nb and O elements in the ceramic grains were homogenous, and no elemental precipitation was observed at the grain boundary. Quantitative EDS data on ceramic grains revealed the expected cationic stoichiometry based on the initial composition of Bi1.5MgNb1.5O7. Dielectric constants of all the BMN samples exhibited almost frequency independent characteristic in the frequency range of 102-106 Hz, and the highest value was 195 for the BMN ceramics sintered at sintered at 1150 °C with the highest bulk density. The dielectric losses were stable and less than 0.002 in the frequency range of 102-105 Hz. The high dielectric constants of the present BMN samples can be ascribed to the local atomic deviations at the A and O\\' sites from the ideal atomic positions of the pyrochlore structure, which affect the different polarization mechanisms in the BMN ceramics, and which in turn enhance the dielectric

  12. Atomic-scale microstructures, Raman spectra and dielectric properties of cubic pyrochlore-typed Bi1.5MgNb1.5O7 dielectric ceramics

    KAUST Repository

    Li, Yangyang; Zhu, Xinhua; Al-Kassab, Talaat

    2014-01-01

    Single-phase cubic pyrochlore-typed Bi1.5MgNb 1.5O7 (BMN) dielectric ceramics were synthesized at temperatures of 1050-1200 °C by solid-state reaction method. Their atomic-scale microstructures and dielectric properties were investigated. X-ray diffraction patterns revealed that the BMN ceramics had an average cubic pyrochlore structure, whereas the Raman spectra indicated that they had an essentially cubic symmetry with small local deviations at the A and O' sites of the cubic pyrochlore structure. This was confirmed by selected electron area diffraction (SAED) patterns, where the reflections of {442} (not allowed in the cubic pyrochlore with Fd3̄m symmetry) were clearly observed. SEM and TEM images revealed that the average grain size was increased with the sintering temperature, and an un-homogeneous grain growth was observed at high temperatures. HRTEM images and SAED patterns revealed the single-crystalline nature of the BMN ceramic grains. Energy dispersive spectroscopy (EDS) elemental mapping studies indicated that the compositional distributions of Bi, Mg, Nb and O elements in the ceramic grains were homogenous, and no elemental precipitation was observed at the grain boundary. Quantitative EDS data on ceramic grains revealed the expected cationic stoichiometry based on the initial composition of Bi1.5MgNb1.5O7. Dielectric constants of all the BMN samples exhibited almost frequency independent characteristic in the frequency range of 102-106 Hz, and the highest value was 195 for the BMN ceramics sintered at sintered at 1150 °C with the highest bulk density. The dielectric losses were stable and less than 0.002 in the frequency range of 102-105 Hz. The high dielectric constants of the present BMN samples can be ascribed to the local atomic deviations at the A and O' sites from the ideal atomic positions of the pyrochlore structure, which affect the different polarization mechanisms in the BMN ceramics, and which in turn enhance the dielectric constants of

  13. Antibacterial and barrier properties of oriented polymer films with ZnO thin films applied with atomic layer deposition at low temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Vähä-Nissi, Mika, E-mail: mika.vaha-nissi@vtt.fi [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044, VTT (Finland); Pitkänen, Marja; Salo, Erkki; Kenttä, Eija [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044, VTT (Finland); Tanskanen, Anne, E-mail: Anne.Tanskanen@aalto.fi [Aalto University, School of Chemical Technology, Department of Chemistry, Laboratory of Inorganic Chemistry, P.O. Box 16100, FI-00076 Aalto (Finland); Sajavaara, Timo, E-mail: timo.sajavaara@jyu.fi [University of Jyväskylä, Department of Physics, P.O. Box 35, FI-40014 Jyväskylä (Finland); Putkonen, Matti; Sievänen, Jenni; Sneck, Asko; Rättö, Marjaana [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044, VTT (Finland); Karppinen, Maarit, E-mail: Maarit.Karppinen@aalto.fi [Aalto University, School of Chemical Technology, Department of Chemistry, Laboratory of Inorganic Chemistry, P.O. Box 16100, FI-00076 Aalto (Finland); Harlin, Ali [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044, VTT (Finland)

    2014-07-01

    Concerns on food safety, and need for high quality and extended shelf-life of packaged foods have promoted the development of antibacterial barrier packaging materials. Few articles have been available dealing with the barrier or antimicrobial properties of zinc oxide thin films deposited at low temperature with atomic layer deposition (ALD) onto commercial polymer films typically used for packaging purposes. The purpose of this paper was to study the properties of ZnO thin films compared to those of aluminum oxide. It was also possible to deposit ZnO thin films onto oriented polylactic acid and polypropylene films at relatively low temperatures using ozone instead of water as an oxidizing precursor for diethylzinc. Replacing water with ozone changed both the structure and the chemical composition of films deposited on silicon wafers. ZnO films deposited with ozone contained large grains covered and separated probably by a more amorphous and uniform layer. These thin films were also assumed to contain zinc salts of carboxylic acids. The barrier properties of a 25 nm ZnO thin film deposited with ozone at 100 °C were quite close to those obtained earlier with ALD Al{sub 2}O{sub 3} of similar apparent thickness on similar polymer films. ZnO thin films deposited at low temperature indicated migration of antibacterial agent, while direct contact between ZnO and Al{sub 2}O{sub 3} thin films and bacteria promoted antibacterial activity. - Highlights: • Thin films were grown from diethylzinc also with ozone instead of water at 70 and 100 °C. • ZnO films deposited with diethylzinc and ozone had different structures and chemistries. • Best barrier properties obtained with zinc oxide films close to those obtained with Al{sub 2}O{sub 3} • Ozone as oxygen source provided better barrier properties at 100 °C than water. • Both aluminum and zinc oxide thin films showed antimicrobial activity against E. coli.

  14. Transport and interaction blockade of cold bosonic atoms in a triple-well potential

    International Nuclear Information System (INIS)

    Schlagheck, P; Malet, F; Cremon, J C; Reimann, S M

    2010-01-01

    We theoretically investigate the transport properties of cold bosonic atoms in a quasi-one-dimensional (1D) triple-well potential that consists of two large outer wells, which act as microscopic source and drain reservoirs, and a small inner well, which represents a quantum-dot-like scattering region. Bias and gate 'voltages' introduce a time-dependent tilt of the triple-well configuration, and are used to shift the energetic level of the inner well with respect to the outer ones. By means of exact diagonalization considering a total number of six atoms in the triple-well potential, we find diamond-like structures for the occurrence of single-atom transport in the parameter space spanned by the bias and gate voltages. We discuss the analogy with Coulomb blockade in electronic quantum dots, and point out how one can infer the interaction energy in the central well from the distance between the diamonds.

  15. Manipulation of ultracold atoms in dressed adiabatic radio-frequency potentials

    DEFF Research Database (Denmark)

    Lesanovsky, Igor; Hofferberth, S.; Schmiedmayer, Jörg

    2006-01-01

    We explore properties of atoms whose magnetic hyperfine sublevels are coupled by an external magnetic radio frequency (rf) field. We perform a thorough theoretical analysis of this driven system and present a number of systematic approximations which eventually give rise to dressed adiabatic radio...... frequency potentials. The predictions of this analytical investigation are compared to numerically exact results obtained by a wave packet propagation. We outline the versatility and flexibility of this class of potentials and demonstrate their potential use to build atom optical elements such as double...... wells, interferometers, and ringtraps. Moreover, we perform simulations of interference experiments carried out in rf induced double-well potentials. We discuss how the nature of the atom-field coupling mechanism gives rise to a decrease of the interference contrast....

  16. Atomic and molecular science with synchrotron radiation

    International Nuclear Information System (INIS)

    1989-01-01

    This paper discusses the following topics: electron correlation in atoms; atomic innershell excitation and decay mechanisms; timing experiments; x-ray scattering; properties of ionized species; electronic properties of actinide atoms; total photon-interaction cross sections; and molecular physics. 66 refs

  17. Atomic collisions research with excited atomic species

    International Nuclear Information System (INIS)

    Hoogerland, M.D.; Gulley, R.J.; Colla, M.; Lu, W.; Milic, D.; Baldwin, K.G.H.; Buckman, S.J.

    1999-01-01

    Measurements and calculations of fundamental atomic collision and spectroscopic properties such as collision cross sections, reaction rates, transition probabilities etc. underpin the understanding and operation of many plasma and gas-discharge-based devices and phenomena, for example plasma processing and deposition. In almost all cases the complex series of reactions which sustains the discharge or plasma, or produces the reactive species of interest, has a precursor electron impact excitation, attachment, dissociation or ionisation event. These processes have been extensively studied in a wide range of atomic and molecular species and an impressive data base of collision cross sections and reaction rates now exists. However, most of these measurements are for collisions with stable atomic or molecular species which are initially in their ground electronic state. Relatively little information is available for scattering from excited states or for scattering from unstable molecular radicals. Examples of such species would be metastable excited rare gases, which are often used as buffer gases, or CF 2 radicals formed by electron impact dissociation in a CF 4 plasma processing discharge. We are interested in developing experimental techniques which will enable the quantitative study of such exotic atomic and molecular species. In this talk I would like to outline one such facility which is being used for studies of collisions with metastable He(2 3 S) atoms

  18. Quasi-exact solutions of nonlinear differential equations

    OpenAIRE

    Kudryashov, Nikolay A.; Kochanov, Mark B.

    2014-01-01

    The concept of quasi-exact solutions of nonlinear differential equations is introduced. Quasi-exact solution expands the idea of exact solution for additional values of parameters of differential equation. These solutions are approximate solutions of nonlinear differential equations but they are close to exact solutions. Quasi-exact solutions of the the Kuramoto--Sivashinsky, the Korteweg--de Vries--Burgers and the Kawahara equations are founded.

  19. Atomic physics

    CERN Document Server

    Born, Max

    1969-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  20. Early Atomism

    Indian Academy of Sciences (India)

    https://www.ias.ac.in/article/fulltext/reso/015/10/0905-0925. Keywords. Atomic theory; Avogadro's hypothesis; atomic weights; periodic table; valence; molecular weights; molecular formula; isomerism. Author Affiliations. S Ramasesha1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, ...