WorldWideScience

Sample records for lattice dynamical treatment

  1. Lattice Boltzmann Stokesian dynamics.

    Science.gov (United States)

    Ding, E J

    2015-11-01

    Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape.

  2. Lattice dynamics of lithium oxide

    Indian Academy of Sciences (India)

    Prabhatasree Goel; N Choudhury; S L Chaplot

    2004-08-01

    Li2O finds several important technological applications, as it is used in solid-state batteries, can be used as a blanket breeding material in nuclear fusion reactors, etc. Li2O exhibits a fast ion phase, characterized by a thermally induced dynamic disorder in the anionic sub-lattice of Li+, at elevated temperatures around 1200 K. We have carried out lattice-dynamical calculations of Li2O using a shell model in the quasi-harmonic approximation. The calculated phonon frequencies are in excellent agreement with the reported inelastic neutron scattering data. Thermal expansion, specific heat, elastic constants and equation of state have also been calculated which are in good agreement with the available experimental data.

  3. Lattice dynamics of strontium tungstate

    Indian Academy of Sciences (India)

    Prabhatasree Goel; R Mittal; S L Chaplot; A K Tyagi

    2008-11-01

    We report here measurements of the phonon density of states and the lattice dynamics calculations of strontium tungstate (SrWO4). At ambient conditions this compound crystallizes to a body-centred tetragonal unit cell (space group I41/a) called scheelite structure. We have developed transferable interatomic potentials to study the lattice dynamics of this class of compounds. The model parameters have been fitted with respect to the experimentally available Raman and infra-red frequencies and the equilibrium unit cell parameters. Inelastic neutron scattering measurements have been carried out in the triple-axis spectrometer at Dhruva reactor. The measured phonon density of states is in good agreement with the theoretical calculations, thus validating the inter-atomic potential developed.

  4. Harmonic Lattice Dynamics of Germanium

    Energy Technology Data Exchange (ETDEWEB)

    Nelin, G.

    1974-07-01

    The phonon dispersion relations of the DELTA-, LAMBDA-, and SIGMA-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field.

  5. Fractional random walk lattice dynamics

    CERN Document Server

    Michelitsch, Thomas; Riascos, Alejandro Perez; Nowakowski, Andrzeij; Nicolleau, Franck

    2016-01-01

    We analyze time-discrete and continuous `fractional' random walks on undirected regular networks with special focus on cubic periodic lattices in $n=1,2,3,..$ dimensions.The fractional random walk dynamics is governed by a master equation involving {\\it fractional powers of Laplacian matrices $L^{\\frac{\\alpha}{2}}$}where $\\alpha=2$ recovers the normal walk.First we demonstrate thatthe interval $0\\textless{}\\alpha\\leq 2$ is admissible for the fractional random walk. We derive analytical expressions for fractional transition matrix and closely related the average return probabilities. We further obtain thefundamental matrix $Z^{(\\alpha)}$, and the mean relaxation time (Kemeny constant) for the fractional random walk.The representation for the fundamental matrix $Z^{(\\alpha)}$ relates fractional random walks with normal random walks.We show that the fractional transition matrix elements exihibit for large cubic $n$-dimensional lattices a power law decay of an $n$-dimensional infinite spaceRiesz fractional deriva...

  6. Lattice dynamics of ferromagnetic superconductor UGe2

    Indian Academy of Sciences (India)

    Satyam Shinde; Prafulla K Jha

    2008-11-01

    This paper reports the lattice dynamical study of the UGe2 using a lattice dynamical model theory based on pairwise interactions under the framework of the shell model. The calculated phonon dispersion curves and phonon density of states are in good agreement with the measured data.

  7. Lattice Dynamics of fcc Ca

    DEFF Research Database (Denmark)

    Stassis, C.; Zaretsky, J.; Misemer, D. K.;;

    1983-01-01

    to the propagation of elastic waves. The frequencies of the T1[ξξ0] branch for ξ between approximately 0.5 and 0.8 are slightly above the velocity-of-sound line determined from the low-frequency measurements. Since a similar effect has been observed in FCC Yb, it is natural to assume that the anomalous dispersion......A large single crystal of FCC Ca was grown and was used to study the lattice dynamics of this divalent metal by coherent inelastic neutron scattering. The phonon dispersion curves were measured, at room temperature, along the [ξ00], [ξξ0], [ξξξ], and [0ξ1] symmetry directions. The dispersion curves...... bear a striking resemblance to those of FCC Yb, which is also a divalent metal with an electronic band structure similar to that of Ca. In particular, the shear moduli c44 and (c11-c 12)/2 differ by a factor of 3.4, which implies that FCC Ca (like FCC Yb) is very anisotropic with regard...

  8. Dynamical fermions in lattice quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Szabo, Kalman

    2007-07-01

    The thesis presentS results in Quantum Chromo Dynamics (QCD) with dynamical lattice fermions. The topological susceptibilty in QCD is determined, the calculations are carried out with dynamical overlap fermions. The most important properties of the quark-gluon plasma phase of QCD are studied, for which dynamical staggered fermions are used. (orig.)

  9. Lattice dynamics in Bosonic 7 Li

    Science.gov (United States)

    Chen, Huiyao Y.; Jung, Minwoo; Rabinowitz, Jacob; Madjarov, Ivaylo S.; Cheung, Hil F. H.; Patil, Yogesh Sharad; Vengalattore, Mukund

    2016-05-01

    The light mass and strong spin-dependent interactions in 7 Li make it an attractive candidate to study Bosonic quantum magnetism and lattice dynamics in regimes where rapid dynamics is favored, e.g. percolative transport and entropy segregation. Such studies require large ensembles of quantum degenerate 7 Li atoms which has proved to be a technical challenge. We describe our ongoing efforts to overcome this challenge using Raman sideband cooling (RSC). In addition to enabling the rapid production of large degenerate gases, RSC is also a very powerful means of local control of lattice gas dynamics. Extending this to a spinful 7 Li Bose gas will also enable studies of transport and defect dynamics in F=1 lattice gases. This work is supported by the ARO MURI on non-equilibrium dynamics.

  10. Dynamical gauge symmetry breaking on the lattice

    Energy Technology Data Exchange (ETDEWEB)

    Farakos, K.; Koutsoumbas, G.; Zoupanos, G. (National Research Centre for the Physical Sciences Democritos, Athens (Greece))

    1990-10-11

    We study, using lattice techniques, the dynamical symmetry breaking of a three-dimensional theory that mimics the electroweak sector of the standard model. We show that in the strong coupling limit of a QCD-like theory the fermion condensates which are produced induce dynamical symmetry breaking of the sector corresponding to the electroweak gauge group. (orig.).

  11. Lattice dynamical studies of HTSC materials

    Energy Technology Data Exchange (ETDEWEB)

    Pintschovius, L.; Pyka, N.; Reichardt, W. (Kernforschungszentrum Karlsruhe, INFP (Germany)); Rumiantsev, A.Yu.; Mitrofanov, N.L.; Ivanov, A.S. (I.V. Kurchatov-Inst. of Atomic Energy, Moscow (USSR)); Collin, G.; Bourges, P. (Lab. Leon Brillouin, CEA-CNRS, CEN Saclay, 91 - Gif-sur-Yvette (France))

    1991-12-01

    A survey is presented on recent progress in the understanding of the lattice dynamics in Nd{sub 2}CuO{sub 4}, (La,Sr){sub 2}CuO{sub 4} and YBa{sub 2}Cu{sub 3}O{sub 6/7}. Classical anharmonicity and twinning were found to be major complications for the interpretation of the data. The lattice vibrations of the cuprates can now largely be described within the framework of shell models for strongly ionic compounds. Phonon anomalies inferred from a comparison of doped and undoped compounds resemble those found in classical superconductors. (orig.).

  12. Dynamics for QCD on an infinite lattice

    CERN Document Server

    Grundling, Hendrik

    2015-01-01

    We prove the existence of the dynamics automorphism group for Hamiltonian QCD on an infinite lattice in R^3, and this is done in a C*-algebraic context. The existence of ground states is also obtained. Starting with the finite lattice model for Hamiltonian QCD developed by Kijowski and Rudolph, we state its field algebra and a natural representation. We then generalize this representation to the infinite lattice, and construct a Hilbert space which has represented on it all the local algebras (i.e. algebras associated with finite connected sublattices) equipped with the correct graded commutation relations. On a suitably large C*-algebra acting on this Hilbert space, and containing all the local algebras, we prove that there is a one parameter automorphism group, which is the pointwise norm limit of the local time evolutions along a sequence of finite sublattices, increasing to the full lattice. This is our global time evolution. We then take as our field algebra the C*-algebra generated by all the orbits of ...

  13. Dynamics for QCD on an Infinite Lattice

    Science.gov (United States)

    Grundling, Hendrik; Rudolph, Gerd

    2017-02-01

    We prove the existence of the dynamics automorphism group for Hamiltonian QCD on an infinite lattice in R^3, and this is done in a C*-algebraic context. The existence of ground states is also obtained. Starting with the finite lattice model for Hamiltonian QCD developed by Kijowski, Rudolph (cf. J Math Phys 43:1796-1808 [15], J Math Phys 46:032303 [16]), we state its field algebra and a natural representation. We then generalize this representation to the infinite lattice, and construct a Hilbert space which has represented on it all the local algebras (i.e., kinematics algebras associated with finite connected sublattices) equipped with the correct graded commutation relations. On a suitably large C*-algebra acting on this Hilbert space, and containing all the local algebras, we prove that there is a one parameter automorphism group, which is the pointwise norm limit of the local time evolutions along a sequence of finite sublattices, increasing to the full lattice. This is our global time evolution. We then take as our field algebra the C*-algebra generated by all the orbits of the local algebras w.r.t. the global time evolution. Thus the time evolution creates the field algebra. The time evolution is strongly continuous on this choice of field algebra, though not on the original larger C*-algebra. We define the gauge transformations, explain how to enforce the Gauss law constraint, show that the dynamics automorphism group descends to the algebra of physical observables and prove that gauge invariant ground states exist.

  14. Integer lattice dynamics for Vlasov-Poisson

    Science.gov (United States)

    Mocz, Philip; Succi, Sauro

    2017-03-01

    We revisit the integer lattice (IL) method to numerically solve the Vlasov-Poisson equations, and show that a slight variant of the method is a very easy, viable, and efficient numerical approach to study the dynamics of self-gravitating, collisionless systems. The distribution function lives in a discretized lattice phase-space, and each time-step in the simulation corresponds to a simple permutation of the lattice sites. Hence, the method is Lagrangian, conservative, and fully time-reversible. IL complements other existing methods, such as N-body/particle mesh (computationally efficient, but affected by Monte Carlo sampling noise and two-body relaxation) and finite volume (FV) direct integration schemes (expensive, accurate but diffusive). We also present improvements to the FV scheme, using a moving-mesh approach inspired by IL, to reduce numerical diffusion and the time-step criterion. Being a direct integration scheme like FV, IL is memory limited (memory requirement for a full 3D problem scales as N6, where N is the resolution per linear phase-space dimension). However, we describe a new technique for achieving N4 scaling. The method offers promise for investigating the full 6D phase-space of collisionless systems of stars and dark matter.

  15. Integer Lattice Dynamics for Vlasov-Poisson

    CERN Document Server

    Mocz, Philip

    2016-01-01

    We revisit the integer lattice (IL) method to numerically solve the Vlasov-Poisson equations, and show that a slight variant of the method is a very easy, viable, and efficient numerical approach to study the dynamics of self-gravitating, collisionless systems. The distribution function lives in a discretized lattice phase-space, and each time-step in the simulation corresponds to a simple permutation of the lattice sites. Hence, the method is Lagrangian, conservative, and fully time-reversible. IL complements other existing methods, such as N-body/particle mesh (computationally efficient, but affected by Monte-Carlo sampling noise and two-body relaxation) and finite volume (FV) direct integration schemes (expensive, accurate but diffusive). We also present improvements to the FV scheme, using a moving mesh approach inspired by IL, to reduce numerical diffusion and the time-step criterion. Being a direct integration scheme like FV, IL is memory limited (memory requirement for a full 3D problem scales as N^6, ...

  16. Heavy Dynamical Fermions in Lattice QCD

    CERN Document Server

    Hasenfratz, Anna; Hasenfratz, Anna; Grand, Thomas A. De

    1994-01-01

    It is expected that the only effect of heavy dynamical fermions in QCD is to renormalize the gauge coupling. We derive a simple expression for the shift in the gauge coupling induced by $N_f$ flavors of heavy fermions. We compare this formula to the shift in the gauge coupling at which the confinement-deconfinement phase transition occurs (at fixed lattice size) from numerical simulations as a function of quark mass and $N_f$. We find remarkable agreement with our expression down to a fairly light quark mass. However, simulations with eight heavy flavors and two light flavors show that the eight flavors do more than just shift the gauge coupling. We observe confinement-deconfinement transitions at $\\beta=0$ induced by a large number of heavy quarks. We comment on the relevance of our results to contemporary simulations of QCD which include dynamical fermions.

  17. Lattice stretching bistability and dynamic heterogeneity

    DEFF Research Database (Denmark)

    Christiansen, Peter Leth; Savin, A. V.; Zolotaryuk, A. V.

    2012-01-01

    A simple one-dimensional lattice model is suggested to describe the experimentally observed plateau in force-stretching diagrams for some macromolecules. This chain model involves the nearest-neighbor interaction of a Morse-like potential (required to have a saturation branch) and a harmonic second......-neighbor coupling. Under an external stretching applied to the chain ends, the intersite Morse-like potential results in the appearance of a double-well potential within each chain monomer, whereas the interaction between the second neighbors provides a homogeneous bistable (degenerate) ground state, at least...... stretched bonds with a double-well potential. This case allows us to explain the existence of a plateau in the force-extension diagram for DNA and α-helix protein. Finally, the soliton dynamics are studied in detail....

  18. Chaotic and ballistic dynamics in time-driven quasiperiodic lattices.

    Science.gov (United States)

    Wulf, Thomas; Schmelcher, Peter

    2016-04-01

    We investigate the nonequilibrium dynamics of classical particles in a driven quasiperiodic lattice based on the Fibonacci sequence. An intricate transient dynamics of extraordinarily long ballistic flights at distinct velocities is found. We argue how these transients are caused and can be understood by a hierarchy of block decompositions of the quasiperiodic lattice. A comparison to the cases of periodic and fully randomized lattices is performed.

  19. Chaotic and ballistic dynamics in time-driven quasiperiodic lattices

    CERN Document Server

    Wulf, Thomas

    2016-01-01

    We investigate the nonequilibrium dynamics of classical particles in a driven quasiperiodic lattice based on the Fibonacci sequence. An intricate transient dynamics of extraordinarily long ballistic flights at distinct velocities is found. We argue how these transients are caused and can be under- stood by a hierarchy of block decompositions of the quasiperiodic lattice. A comparison to the cases of periodic and fully randomized lattices is performed.

  20. Chaotic and ballistic dynamics in time-driven quasiperiodic lattices

    Science.gov (United States)

    Wulf, Thomas; Schmelcher, Peter

    2016-04-01

    We investigate the nonequilibrium dynamics of classical particles in a driven quasiperiodic lattice based on the Fibonacci sequence. An intricate transient dynamics of extraordinarily long ballistic flights at distinct velocities is found. We argue how these transients are caused and can be understood by a hierarchy of block decompositions of the quasiperiodic lattice. A comparison to the cases of periodic and fully randomized lattices is performed.

  1. Cluster dynamics and universality of Ising lattice gases

    Science.gov (United States)

    Heringa, J. R.; Blöte, H. W. J.

    Lattice gases with nearest-neighbour exclusion are studied by means of Monte Carlo simulations with an efficient cluster algorithm. The critical dynamics is consistent with a dynamical exponent z=0 in the case of Wolff-like cluster updates for square and simple-cubic lattices in the studied range of lattice sizes. We find the critical activity zc=0.72020(4) for the body-centred cubic lattice. The critical exponents yh=2.475(8) and yt=1.61(6) disagree with an earlier study, but they do agree with the known values for the three-dimensional Ising universality class.

  2. Dynamical Gauge Fields on Optical Lattices: A Lattice Gauge Theorist Point of View

    CERN Document Server

    Meurice, Yannick

    2011-01-01

    Dynamical gauge fields are essential to capture the short and large distance behavior of gauge theories (confinement, mass gap, chiral symmetry breaking, asymptotic freedom). I propose two possible strategies to use optical lattices to mimic simulations performed in lattice gauge theory. I discuss how new developments in optical lattices could be used to generate local invariance and link composite operators with adjoint quantum numbers that could play a role similar to the link variables used in lattice gauge theory. This is a slightly expanded version of a poster presented at the KITP Conference: Frontiers of Ultracold Atoms and Molecules (Oct 11-15, 2010) that I plan to turn into a more comprehensive tutorial that could be used by members of the optical lattice and lattice gauge theory communities. Suggestions are welcome.

  3. SPILADY: A parallel CPU and GPU code for spin-lattice magnetic molecular dynamics simulations

    Science.gov (United States)

    Ma, Pui-Wai; Dudarev, S. L.; Woo, C. H.

    2016-10-01

    Spin-lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins). Spin-lattice dynamics simulates the collective time evolution of spins and atoms, taking into account the effect of non-collinear magnetism on interatomic forces. Applications of the method include atomistic models for defects, dislocations and surfaces in magnetic materials, thermally activated diffusion of defects, magnetic phase transitions, and various magnetic and lattice relaxation phenomena. Spin-lattice dynamics retains all the capabilities of molecular dynamics, adding to them the treatment of non-collinear magnetic degrees of freedom. The spin-lattice dynamics time integration algorithm uses symplectic Suzuki-Trotter decomposition of atomic coordinate, velocity and spin evolution operators, and delivers highly accurate numerical solutions of dynamic evolution equations over extended intervals of time. The code is parallelized in coordinate and spin spaces, and is written in OpenMP C/C++ for CPU and in CUDA C/C++ for Nvidia GPU implementations. Temperatures of atoms and spins are controlled by Langevin thermostats. Conduction electrons are treated by coupling the discrete spin-lattice dynamics equations for atoms and spins to the heat transfer equation for the electrons. Worked examples include simulations of thermalization of ferromagnetic bcc iron, the dynamics of laser pulse demagnetization, and collision cascades.

  4. Topology in dynamical lattice QCD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Florian

    2012-08-20

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  5. Gluon and Ghost Dynamics from Lattice QCD

    CERN Document Server

    Oliveira, O; Dudal, D; Silva, P J

    2016-01-01

    The two point gluon and ghost correlation functions and the three gluon vertex are investigated, in the Landau gauge, using lattice simulations. For the two point functions, we discuss the approach to the continuum limit looking at the dependence on the lattice spacing and volume. The analytical structure of the propagators is also investigated by computing the corresponding spectral functions using an implementation of the Tikhonov regularisation to solve the integral equation. For the three point function we report results when the momentum of one of the gluon lines is set to zero and discuss its implications.

  6. Gluon and Ghost Dynamics from Lattice QCD

    Science.gov (United States)

    Oliveira, O.; Duarte, A. G.; Dudal, D.; Silva, P. J.

    2017-03-01

    The two point gluon and ghost correlation functions and the three gluon vertex are investigated, in the Landau gauge, using lattice simulations. For the two point functions, we discuss the approach to the continuum limit looking at the dependence on the lattice spacing and volume. The analytical structure of the propagators is also investigated by computing the corresponding spectral functions using an implementation of the Tikhonov regularisation to solve the integral equation. For the three point function we report results when the momentum of one of the gluon lines is set to zero and discuss its implications.

  7. Mixed action computations on fine dynamical lattices

    CERN Document Server

    Bernardoni, F; Hernandez, P; Necco, S; Pena, C

    2009-01-01

    We report on our first experiences in simulating Neuberger valence fermions on CLS $N_f=2$ configurations with light sea quark masses and small lattice spacings. Valence quark masses are considered that allow to explore the matching to (partially quenched) chiral perturbation theory both in the $\\epsilon$- and $p$-regimes. The setup is discussed, and first results are presented for spectral observables.

  8. Geometry and dynamics in Hamiltonian lattices

    NARCIS (Netherlands)

    Rink, B.W.

    2003-01-01

    E. Fermi, J. Pasta and S. Ulam introduced the Fermi-Pasta-Ulam lattice in the 1950s as a classical mechanical model for a mono-atomic crystal or a one-dimensional continuum. The model consisted of a discrete number of equal point masses that interact with their nearest neighbours only. On the basis

  9. Nucleon-Nucleon Scattering From Fully-Dynamical Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Konstantinos Orginos; Martin Savage; Paulo Bedaque; Silas Beane

    2006-07-01

    We present results of the first fully-dynamical lattice QCD determination of nucleon-nucleon scattering lengths in the 1 S0 channel and 3 S1 - 3 D1 coupled channels. The calculations are performed with domain-wall valence quarks on the MILC staggered configurations with lattice spacing of b = 0.125 fm in the isospin-symmetric limit, and in the absence of electromagnetic interactions

  10. Inelastic neutron scattering and lattice dynamics studies in complex solids

    Indian Academy of Sciences (India)

    Mala N Rao; R Mittal; Narayani Choudhury; S L Chaplot

    2004-07-01

    At Trombay, lattice dynamics studies employing coherent inelastic neutron scattering (INS) experiments have been carried out at the two research reactors, CIRUS and Dhruva. While the early work at CIRUS involved many elemental solids and ionic molecular solids, recent experiments at Dhruva have focussed on certain superconductors (cuprates and intermetallics), geophysically important minerals (Al2SiO5, ZrSiO4, MnCO3) and layered halides (BaFCl, ZnCl2). In most of the studies, theoretical modelling of lattice dynamics has played a significant role in the interpretation and analysis of the results from experiments. This talk summarises the developments and current activities in the field of inelastic neutron scattering and lattice dynamics at Trombay.

  11. Composite Higgs Dynamics on the Lattice

    Directory of Open Access Journals (Sweden)

    Pica Claudio

    2017-01-01

    After introducing the relevant Lattice methods used in our simulations, we will discuss our numerical results. We show that this model features a SU(4/Sp(4 ~ SO(6/SO(5 flavor symmetry breaking pattern, and estimate the value of its chiral condensate. Finally, we present our results for the mass spectrum of the lightest spin one and zero resonances, analogue to the QCD ρ, a1, σ η′, a0, resonances, which are relevant for searches of new, exotic resonances at the LHC.

  12. Composite Higgs Dynamics on the Lattice

    Science.gov (United States)

    Pica, Claudio; Drach, Vincent; Hansen, Martin; Sannino, Francesco

    2017-03-01

    We investigate the spectrum of the SU(2) gauge theory with Nf = 2 flavors of fermions in the fundamental representation, in the continuum, using lattice simulations. This model provides a minimal template which has been used for different strongly coupled extensions of the Standard Model ranging from composite (Goldstone) Higgs models to intriguing types of dark matter candidates, such as the SIMPs. Here we will focus on the composite Goldstone Higgs paradigm, for which this model provides a minimal UV complete realization in terms of a new strong sector with fermionic matter. After introducing the relevant Lattice methods used in our simulations, we will discuss our numerical results. We show that this model features a SU(4)/Sp(4) SO(6)/SO(5) flavor symmetry breaking pattern, and estimate the value of its chiral condensate. Finally, we present our results for the mass spectrum of the lightest spin one and zero resonances, analogue to the QCD ρ, a1, σ η', a0, resonances, which are relevant for searches of new, exotic resonances at the LHC.

  13. Inelastic neutron scattering and lattice dynamics of minerals

    Indian Academy of Sciences (India)

    Narayani Choudhury; S L Chaplot

    2008-10-01

    We review current research on minerals using inelastic neutron scattering and lattice dynamics calculations. Inelastic neutron scattering studies in combination with first principles and atomistic calculations provide a detailed understanding of the phonon dispersion relations, density of states and their manifestations in various thermodynamic properties. The role of theoretical lattice dynamics calculations in the planning, interpretation and analysis of neutron experiments are discussed. These studies provide important insights in understanding various anomalous behaviour including pressure-induced amorphization, phonon and elastic instabilities, prediction of novel high pressure phase transitions, high pressure{temperature melting, etc.

  14. Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics

    Science.gov (United States)

    Davis, Bruce L.; Hussein, Mahmoud I.

    2011-12-01

    The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell) and the phononic crystal lattice (defined by a supercell) contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant), dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity.

  15. Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics

    Directory of Open Access Journals (Sweden)

    Bruce L. Davis

    2011-12-01

    Full Text Available The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell and the phononic crystal lattice (defined by a supercell contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant, dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity.

  16. Optical spectra and lattice dynamics of molecular crystals

    CERN Document Server

    Zhizhin, GN

    1995-01-01

    The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

  17. Lattice dynamical investigations on Zn diffusion in zinc oxide

    Indian Academy of Sciences (India)

    P Vinotha Boorana Lakshmi; K Ramachandran

    2011-04-01

    Zinc self diffusion in bulk zinc oxide is studied by lattice dynamical approach here to get more insight into the diffusion in nano ZnO. The results reveal that only cationic self diffusion is dominant over anionic self diffusion and that too by single vacancy mechanism. The results are compared with the available experiments and discussed.

  18. Fundamental Composite Higgs Dynamics on the Lattice

    DEFF Research Database (Denmark)

    Hietanen, Ari; Lewis, Randy; Pica, Claudio;

    2014-01-01

    In reference [1] a unified description, both at the effective and fundamental Lagrangian level, of models of composite Higgs dynamics was proposed. In the unified framework the Higgs itself can emerge, depending on the way the electroweak symmetry is embedded, either as a pseudo-Goldstone boson o...

  19. Dynamic goal instantiation in goal lattices for sensor management

    Science.gov (United States)

    Hintz, Kenneth J.; Malachowski, Jonathan

    2005-05-01

    Previous papers have introduced the concept of goal lattices (GL) and the GMUGLE(tm) software for assisting the user in entering and ordering a set of goals into a goal lattice as well as assigning relative values to them. The previous assumption was that the GL was static and computed the relative values of the search, track, and ID functions for a reconnaissance mission. For more complex missions in a dynamic environment with expected changes in operational mode, the concept of dynamic goals is introduced. Dynamic goals are instantiated from a set of predefined goals along with their interconnection into the preexisting mission GL. This instantiation is done by the platform sensor manager part of the mission manager and represents a concurrent information request which exists until the platform sensor manager uninstantiates it. A representative example of how goal instantiation is implemented is presented.

  20. Dynamical thermal conductivity of the spin Lieb lattice

    Science.gov (United States)

    Yarmohammadi, Mohsen

    2016-05-01

    In the ferromagnetic insulator with the Dzyaloshinskii-Moriya interaction (DMI), we have theoretically investigated the dynamical thermal conductivity (DTC). In other words, we have investigated the frequency dependence of thermal conductivity, κ, of the Lieb lattice, a face-centered square lattice, subjected to a time dependence temperature gradient. Using linear response theory and Green's function approach, DTC has been obtained in the context of Heisenberg Hamiltonian. At low frequencies, DTC is found to be monotonically increasing with DMI strength (DMIS), temperature and next-nearest-neighbor (NNN) coupling. Also we have found that DTC includes a peak for different values of temperature, DMIS and NNN coupling. Furthermore we study the temperature dependence of thermal conductivity of Lieb lattice for different values of DMIS, NNN coupling and external magnetic filed. We witness a decrease in DTC with temperature due to the quantum effects in the system.

  1. Lattice dynamics and disorder-induced contraction in functionalized graphene

    Science.gov (United States)

    Feng Huang, Liang; Zeng, Zhi

    2013-02-01

    The lattice dynamics and disorder-induced contraction in hydrogenated, fluorinated, and chlorinated graphene are studied by first-principles simulation. The effects of the functionalization on the phonon dispersions, Grüneissen constants, vibrational thermodynamic functions (free energy, internal energy, entropy, and heat capacity), thermal-expansion coefficients, and bulk moduli are systematically investigated. Functionalization changes the chemical-bond length, mass, thickness, vibrational-mode symmetry, and mode number, and subsequently has significant effects on the phonon dispersions and Grüneissen constants. Functionalization generally increases the vibrational thermodynamic functions, and their temperature dependences all present conventional isotope effects. Functionalization suppresses (enhances) the thermal contraction (expansion) of the lattice, due to the increases in the system mass, membrane thickness, and the compressibility of the phonons. Both the lattice-constant variation and the phonon thermalization contribute to the temperature dependence of the bulk modulus. Both pristine and hydrogenated graphene can be viewed as two kinds of materials having the Invar and Elinvar properties. The contribution to the lattice contraction in functionalized graphene from the conformation disorder (about 2.0%) is much larger than that by thermalization (<0.1% at 300 K), which explains the mismatch between the experimental and theoretical lattice constants.

  2. Dynamical phase diagram of Gaussian wave packets in optical lattices

    Science.gov (United States)

    Hennig, H.; Neff, T.; Fleischmann, R.

    2016-03-01

    We study the dynamics of self-trapping in Bose-Einstein condensates (BECs) loaded in deep optical lattices with Gaussian initial conditions, when the dynamics is well described by the discrete nonlinear Schrödinger equation (DNLSE). In the literature an approximate dynamical phase diagram based on a variational approach was introduced to distinguish different dynamical regimes: diffusion, self-trapping, and moving breathers. However, we find that the actual DNLSE dynamics shows a completely different diagram than the variational prediction. We calculate numerically a detailed dynamical phase diagram accurately describing the different dynamical regimes. It exhibits a complex structure that can readily be tested in current experiments in BECs in optical lattices and in optical waveguide arrays. Moreover, we derive an explicit theoretical estimate for the transition to self-trapping in excellent agreement with our numerical findings, which may be a valuable guide as well for future studies on a quantum dynamical phase diagram based on the Bose-Hubbard Hamiltonian.

  3. Dynamic critical phenomena from spectral functions on the lattice

    CERN Document Server

    Berges, J; Sexty, D

    2009-01-01

    We investigate spectral functions in the vicinity of the critical temperature of a second-order phase transition. Since critical phenomena in quantum field theories are governed by classical dynamics, universal properties can be computed using real-time lattice simulations. For the example of a relativistic single-component scalar field theory in 2+1 dimensions, we compute the spectral function described by universal scaling functions and extract the dynamic critical exponent z. Together with exactly known static properties of this theory, we obtain a verification from first principles that the relativistic theory is well described by the dynamic universality class of relaxational models with conserved density (Model C).

  4. A dynamically adaptive lattice Boltzmann method for thermal convection problems

    Directory of Open Access Journals (Sweden)

    Feldhusen Kai

    2016-12-01

    Full Text Available Utilizing the Boussinesq approximation, a double-population incompressible thermal lattice Boltzmann method (LBM for forced and natural convection in two and three space dimensions is developed and validated. A block-structured dynamic adaptive mesh refinement (AMR procedure tailored for the LBM is applied to enable computationally efficient simulations of moderate to high Rayleigh number flows which are characterized by a large scale disparity in boundary layers and free stream flow. As test cases, the analytically accessible problem of a two-dimensional (2D forced convection flow through two porous plates and the non-Cartesian configuration of a heated rotating cylinder are considered. The objective of the latter is to advance the boundary conditions for an accurate treatment of curved boundaries and to demonstrate the effect on the solution. The effectiveness of the overall approach is demonstrated for the natural convection benchmark of a 2D cavity with differentially heated walls at Rayleigh numbers from 103 up to 108. To demonstrate the benefit of the employed AMR procedure for three-dimensional (3D problems, results from the natural convection in a cubic cavity at Rayleigh numbers from 103 up to 105 are compared with benchmark results.

  5. Gravitation Field Calculations on a Dynamic Lattice by Distributed Computing

    Science.gov (United States)

    Mähönen, Petri; Punkka, Veikko

    A new method of calculating numerically time evolution of a gravitational field in General Relatity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.

  6. Gravitational field calculations on a dynamic lattice by distributed computing.

    Science.gov (United States)

    Mähönen, P.; Punkka, V.

    A new method of calculating numerically time evolution of a gravitational field in general relativity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.

  7. Single-Particle Quantum Dynamics in a Magnetic Lattice

    Energy Technology Data Exchange (ETDEWEB)

    Venturini, Marco

    2001-02-01

    We study the quantum dynamics of a spinless charged-particle propagating through a magnetic lattice in a transport line or storage ring. Starting from the Klein-Gordon equation and by applying the paraxial approximation, we derive a Schroedinger-like equation for the betatron motion. A suitable unitary transformation reduces the problem to that of a simple harmonic oscillator. As a result we are able to find an explicit expression for the particle wavefunction.

  8. Lattice dynamics of LuPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Nipko, J.C. [Argonne National Lab., IL (United States)]|[Colorado State Univ., Fort Collins, CO (United States); Loong, C.-K. [Argonne National Lab., IL (United States); Loewenhaupt, M. [Technische Univ. Dresden (Germany); Reichardt, W.; Braden, M. [Forschungszentrum Karlsruhe GmbH Technik und Umwelt (Germany); Boatner, L.A. [Oak Ridge National Lab., TN (United States)

    1996-06-01

    Lutetium orthophosphate is an important nonmagnetic host material for rare-earth-activated luminescence applications. We have measured the LuPO{sub 4} phonon density of states and dispersion curves along the [{xi}00],[{xi}{xi}0], and [00{xi}] symmetry directions by neutron spectroscopy using polycrystalline and single-crystal samples. A quantitative analysis of the neutron results was carried out using a lattice-dynamical shell model.

  9. Highly excited and exotic meson spectrum from dynamical lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Jozef Dudek, Robert Edwards, David Richards, Christopher Thomas

    2009-12-01

    Using a new quark-field construction algorithm and a large variational basis of operators, we extract a highly excited isovector meson spectrum on dynamical anisotropic lattices. We show how carefully constructed operators can be used to identify the continuum spin of extracted states. This method allows us to extract, with confidence, excited states, states of high spin and states with exotic quantum numbers, including, for the first time, spin-four states.

  10. Origin of anomalous anharmonic lattice dynamics of lead telluride

    CERN Document Server

    Shiga, Takuma; Hori, Takuma; Delaire, Olivier; Shiomi, Junichiro

    2015-01-01

    The origin of the anomalous anharmonic lattice dynamics of lead telluride is investigated using molecular dynamics simulations with interatomic force constants (IFCs) up to quartic terms obtained from first principles. The calculations reproduce the peak asymmetry of the radial distribution functions and the double peaks of transverse optical phonon previously observed with neutron diffraction and scattering experiments. They are identified to be due to the extremely large nearest-neighbor cubic IFCs in the [100] direction. The outstanding strength of the nearest-neighbor cubic IFCs relative to the longer-range ones explains the reason why the distortion in the radial distribution function is local.

  11. One-loop lattice artifacts of a dynamical charm quark

    Energy Technology Data Exchange (ETDEWEB)

    Athenodorou, Andreas; Sommer, Rainer [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2011-10-15

    For a few observables in O(a) improved lattice QCD, we compute discretization effects arising from the vacuum polarization of a heavy quark at one-loop order. In particular, the force between static quarks, the running coupling in the Schroedinger functional and a related quantity, anti {upsilon}, are considered. Results show that the cutoff effects of a dynamical charm quark are typically smaller than those present in the pure gauge theory. This perturbative result is a good indication that dynamical charm quarks are feasible already now. (orig.)

  12. Nucleon form factors on the lattice with light dynamical fermions

    Energy Technology Data Exchange (ETDEWEB)

    Goeckeler, M. [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik; Haegler, P. [Technische Univ. Muenchen, Garching (Germany). Inst. fuer Theoretische Physik T39; Horsley, R. [Edinburgh Univ. (GB). School of Physics] (and others)

    2007-09-15

    The electromagnetic form factors provide important insight into the internal structure of the nucleon and continue to be of major interest for experiment and phenomenology. For an intermediate range of momenta the form factors can be calculated on the lattice. However, the reliability of the results is limited by systematic errors mostly due to the required extrapolation to physical quark masses. Chiral effective field theories predict a rather strong quark mass dependence in a range which was yet inaccessible for lattice simulations. We give an update on recent results from the QCDSF collaboration using gauge configurations with dynamical N{sub f}=2, non-perturbatively O(a)-improved Wilson fermions at pion masses as low as 350 MeV. (orig.)

  13. Dynamics of fermions in an amplitude-modulated lattice

    Science.gov (United States)

    Yamakoshi, Tomotake; Watanabe, Shinichi; Ohgoda, Shun; Itin, Alexander P.

    2016-06-01

    We study the dynamics of fermions loaded in an optical lattice with a superimposed parabolic trap potential. In the recent Hamburg experiments [J. Heinze et al., Phys. Rev. Lett. 110, 085302 (2013), 10.1103/PhysRevLett.110.085302] on quantum simulation of photoconductivity, a modulation pulse on the optical lattice transferred part of the population of the lowest band to an excited band, leaving a hole in the particle distribution of the lowest band. The subsequent intricate dynamics of both excited particles and holes can be explained by a semiclassical approach based on the evolution of the Wigner function. Here we provide a more detailed analysis of the dynamics, taking into account the dimensionality of the system and finite-temperature effects, aiming at reproducing experimental results on longer time scales. A semiclassical wave packet is constructed more accurately than in the previous theory. As a result, semiclassical dynamics indeed reproduces experimental data and full quantum numerical calculations with a much better accuracy. In particular, the fascinating phenomenon of collapse and revival of holes is investigated in more detail. We presume that the experimental setup can be used for deeper exploration of nonlinear waves in fermionic gases.

  14. Charmed Tetraquarks Tcc and Tcs from Dynamical Lattice QCD Simulations

    CERN Document Server

    Ikeda, Yoichi; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu; Sasaki, Kenji

    2013-01-01

    Charmed tetraquarks $T_{cc}=(cc\\bar{u}\\bar{d})$ and $T_{cs}=(cs\\bar{u}\\bar{d})$ are studied through the S-wave meson-meson interactions, $D$-$D$, $\\bar{K}$-$D$, $D$-$D^{*}$ and $\\bar{K}$-$D^{*}$, on the basis of the (2+1)-flavor lattice QCD simulations with the pion mass $m_{\\pi} \\simeq $410, 570 and 700 MeV. For the charm quark, the relativistic heavy quark action is employed to treat its dynamics on the lattice. Using the HAL QCD method, we extract the S-wave potentials in lattice QCD simulations, from which the meson-meson scattering phase shifts are calculated. The phase shifts in the isospin triplet ($I$=1) channels indicate repulsive interactions, while those in the $I=0$ channels suggest attraction, growing as $m_{\\pi}$ decreases. This is particularly prominent in the $T_{cc} (J^P=1^+,I=0)$ channel, though neither bound state nor resonance are found in the range $m_{\\pi} =410-700$ MeV. We make a qualitative comparison of our results with the phenomenological diquark picture.

  15. Charmed tetraquarks Tcc and Tcs from dynamical lattice QCD simulations

    Science.gov (United States)

    Ikeda, Yoichi; Charron, Bruno; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu; Sasaki, Kenji

    2014-02-01

    Charmed tetraquarks Tcc=(ccubardbar) and Tcs=(csubardbar) are studied through the S-wave meson-meson interactions, D-D, Kbar-D, D-D* and Kbar-D*, on the basis of the (2+1)-flavor lattice QCD simulations with the pion mass mπ≃410, 570 and 700 MeV. For the charm quark, the relativistic heavy quark action is employed to treat its dynamics on the lattice. Using the HAL QCD method, we extract the S-wave potentials in lattice QCD simulations, from which the meson-meson scattering phase shifts are calculated. The phase shifts in the isospin triplet (I=1) channels indicate repulsive interactions, while those in the I=0 channels suggest attraction, growing as mπ decreases. This is particularly prominent in the Tcc (JP=1+,I=0) channel, though neither bound state nor resonance are found in the range mπ=410-700 MeV. We make a qualitative comparison of our results with the phenomenological diquark picture.

  16. Coupling lattice Boltzmann and molecular dynamics models for dense fluids

    Science.gov (United States)

    Dupuis, A.; Kotsalis, E. M.; Koumoutsakos, P.

    2007-04-01

    We propose a hybrid model, coupling lattice Boltzmann (LB) and molecular dynamics (MD) models, for the simulation of dense fluids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The MD and LB formulations communicate via the exchange of velocities and velocity gradients at the interface. We validate the present LB-MD model in simulations of two- and three-dimensional flows of liquid argon past and through a carbon nanotube. Comparisons with existing hybrid algorithms and with reference MD solutions demonstrate the validity of the present approach.

  17. Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.

    Science.gov (United States)

    Janowski, Pawel A; Liu, Chunmei; Deckman, Jason; Case, David A

    2016-01-01

    Molecular dynamics simulations of crystals can enlighten interpretation of experimental X-ray crystallography data and elucidate structural dynamics and heterogeneity in biomolecular crystals. Furthermore, because of the direct comparison against experimental data, they can inform assessment of molecular dynamics methods and force fields. We present microsecond scale results for triclinic hen egg-white lysozyme in a supercell consisting of 12 independent unit cells using four contemporary force fields (Amber ff99SB, ff14ipq, ff14SB, and CHARMM 36) in crystalline and solvated states (for ff14SB only). We find the crystal simulations consistent across multiple runs of the same force field and robust to various solvent equilibration schemes. However, convergence is slow compared with solvent simulations. All the tested force fields reproduce experimental structural and dynamic properties well, but Amber ff14SB maintains structure and reproduces fluctuations closest to the experimental model: its average backbone structure differs from the deposited structure by 0.37Å; by contrast, the average backbone structure in solution differs from the deposited by 0.65Å. All the simulations are affected by a small progressive deterioration of the crystal lattice, presumably due to imperfect modeling of hydrogen bonding and other crystal contact interactions; this artifact is smallest in ff14SB, with average lattice positions deviating by 0.20Å from ideal. Side-chain disorder is surprisingly low with fewer than 30% of the nonglycine or alanine residues exhibiting significantly populated alternate rotamers. Our results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics.

  18. Nonlinear coherent dynamics of an atom in an optical lattice

    CERN Document Server

    Argonov, V Y

    2006-01-01

    We consider a simple model of lossless interaction between a two-level single atom and a standing-wave single-mode laser field which creates a one-dimensional optical lattice. Internal dynamics of the atom is governed by the laser field which is treated to be classical with a large number of photons. Center-of-mass classical atomic motion is governed by the optical potential and the internal atomic degree of freedom. The resulting Hamilton-Schr\\"odinger equations of motion are a five-dimensional nonlinear dynamical system with two integrals of motion. The main focus of the paper is chaotic atomic motion that may be quantified strictly by positive values of the maximal Lyapunov exponent. It is shown that atom, depending on the value of its total energy, can either oscillate chaotically in a well of the optical potential or fly ballistically with weak chaotic oscillations of its momentum or wander in the optical lattice changing the direction of motion in a chaotic way. In the regime of chaotic wandering atomic...

  19. Nanocrystalline silicon: lattice dynamics and enhanced thermoelectric properties.

    Science.gov (United States)

    Claudio, Tania; Stein, Niklas; Stroppa, Daniel G; Klobes, Benedikt; Koza, Michael Marek; Kudejova, Petra; Petermann, Nils; Wiggers, Hartmut; Schierning, Gabi; Hermann, Raphaël P

    2014-12-21

    Silicon has several advantages when compared to other thermoelectric materials, but until recently it was not used for thermoelectric applications due to its high thermal conductivity, 156 W K(-1) m(-1) at room temperature. Nanostructuration as means to decrease thermal transport through enhanced phonon scattering has been a subject of many studies. In this work we have evaluated the effects of nanostructuration on the lattice dynamics of bulk nanocrystalline doped silicon. The samples were prepared by gas phase synthesis, followed by current and pressure assisted sintering. The heat capacity, density of phonons states, and elastic constants were measured, which all reveal a significant, ≈25%, reduction in the speed of sound. The samples present a significantly decreased lattice thermal conductivity, ≈25 W K(-1) m(-1), which, combined with a very high carrier mobility, results in a dimensionless figure of merit with a competitive value that peaks at ZT≈ 0.57 at 973 °C. Due to its easily scalable and extremely low-cost production process, nanocrystalline Si prepared by gas phase synthesis followed by sintering could become the material of choice for high temperature thermoelectric generators.

  20. Excitation dynamics of interacting Rydberg atoms in small lattices

    Energy Technology Data Exchange (ETDEWEB)

    Wu, G., E-mail: gwu@physnet.uni-hamburg.de [Zentrum für Optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); Physikalisches Institut, Universität Heidelberg, Im Neuenheimer Feld 226, 69120 Heidelberg (Germany); Kurz, M.; Liebchen, B. [Zentrum für Optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); Schmelcher, P. [Zentrum für Optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2015-01-23

    We study the Rydberg excitation dynamics of laser-driven atoms confined in a one-dimensional three-site lattice with open boundary conditions. Different regular excitation patterns are obtained within various parameter regimes. In the case of a weak Rydberg–Rydberg interaction, the excitation probability possesses a nodal structure which is characterized by an envelope with a period inversely proportional to the interaction. For strong Rydberg interaction we observe dipole blockade and antiblockade effects and an appropriate detuning leads to an overall oscillatory behavior of the Rydberg probability density which is modulated only by small oscillations. Besides an exact diagonalization procedure we study the system by performing first and second order perturbation theory as well as a spectral analysis. - Highlights: • We study Rydberg excitation in small 1-d lattices. • For weak Rydberg interaction, the excitation probability possesses an envelope structure. • For strong Rydberg interaction, we observe dipole blockade and antiblockade effects. • A specific detuning leads to degeneracy and regular oscillatory behavior of the Rydberg density.

  1. Thermal dynamics on the lattice with exponentially improved accuracy

    CERN Document Server

    Pawlowski, Jan

    2016-01-01

    We present a novel simulation prescription for thermal quantum fields on a lattice that operates directly in imaginary frequency space. By distinguishing initial conditions from quantum dynamics it provides access to correlation functions also outside of the conventional Matsubara frequencies $\\omega_n=2\\pi n T$. In particular it resolves their frequency dependence between $\\omega=0$ and $\\omega_1=2\\pi T$, where the thermal physics $\\omega\\sim T$ of e.g.~transport phenomena is dominantly encoded. Real-time spectral functions are related to these correlators via an integral transform with rational kernel, so their unfolding is exponentially improved compared to Euclidean simulations. We demonstrate this improvement within a $0+1$-dimensional scalar field theory and show that spectral features inaccessible in standard Euclidean simulations are quantitatively captured.

  2. Lattice Dynamics of the Rhenium and Technetium Dichalcogenides

    Science.gov (United States)

    Wolverson, Daniel; Hart, Lewis S.

    2016-05-01

    The rhenium and technetium dichalcogenides are layered van der Waals semiconductors which show a large number of Raman-active zone-centre phonon modes as a result of their unusually large unit cells and deviation from hexagonal symmetry. They thus offer the possibility of introducing in-plane anisotropy into composite heterostructures based on van der Waals materials, and Raman spectroscopy is generally used to determine their in-plane orientation. We show that first-principles calculations give a good description of the lattice dynamics of this family of materials and thus predict the zone-centre phonon frequencies and Raman activities of TcS2. We consider the distribution of the phonon modes in frequency and their atomic displacements and give a unified understanding of the phonon frequencies and Raman spectra of ReS2, TcS2 and ReSe2 in terms of the scaling of Raman frequency with the chalcogen mass.

  3. Monte Carlo Study of Real Time Dynamics on the Lattice

    Science.gov (United States)

    Alexandru, Andrei; Başar, Gökçe; Bedaque, Paulo F.; Vartak, Sohan; Warrington, Neill C.

    2016-08-01

    Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from a highly oscillatory phase of the path integral. In this Letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and, in principle, applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.

  4. Dynamics of pattern-loaded fermions in bichromatic optical lattices

    Science.gov (United States)

    Reichl, Matthew D.; Mueller, Erich J.

    2016-03-01

    Motivated by experiments in Munich [M. Schreiber et al., Science 349, 842 (2015)., 10.1126/science.aaa7432], we study the dynamics of interacting fermions initially prepared in charge density wave states in one-dimensional bichromatic optical lattices. The experiment sees a marked lack of thermalization, which has been taken as evidence for an interacting generalization of Anderson localization, dubbed "many-body localization." We model the experiments using an interacting Aubry-Andre model and develop a computationally efficient low-density cluster expansion to calculate the even-odd density imbalance as a function of interaction strength and potential strength. Our calculations agree with the experimental results and shed light on the phenomena. We also explore a two-dimensional generalization. The cluster expansion method we develop should have broad applicability to similar problems in nonequilibrium quantum physics.

  5. Dynamic behavior of multirobot systems using lattice gas automata

    Science.gov (United States)

    Stantz, Keith M.; Cameron, Stewart M.; Robinett, Rush D., III; Trahan, Michael W.; Wagner, John S.

    1999-07-01

    Recent attention has been given to the deployment of an adaptable sensor array realized by multi-robotic systems (or swarms). Our group has been studying the collective, autonomous behavior of these such systems and their applications in the area of remote-sensing and emerging threats. To accomplish such tasks, an interdisciplinary research effort at Sandia National Laboratories are conducting tests in the fields of sensor technology, robotics, and multi- agents architectures. Our goal is to coordinate a constellation of point sensors using unmanned robotic vehicles (e.g., RATLERs, Robotic All-Terrain Lunar Exploration Rover- class vehicles) that optimizes spatial coverage and multivariate signal analysis. An overall design methodology evolves complex collective behaviors realized through local interaction (kinetic) physics and artificial intelligence. Learning objectives incorporate real-time operational responses to environmental changes. This paper focuses on our recent work understanding the dynamics of many-body systems according to the physics-based hydrodynamic model of lattice gas automata. Three design features are investigated. One, for single-speed robots, a hexagonal nearest-neighbor interaction topology is necessary to preserve standard hydrodynamic flow. Two, adaptability, defined by the swarm's rate of deformation, can be controlled through the hydrodynamic viscosity term, which, in turn, is defined by the local robotic interaction rules. Three, due to the inherent nonlinearity of the dynamical equations describing large ensembles, stability criteria ensuring convergence to equilibrium states is developed by scaling information flow rates relative to a swarm's hydrodynamic flow rate. An initial test case simulates a swarm of twenty-five robots maneuvering past an obstacle while following a moving target. A genetic algorithm optimizes applied nearest-neighbor forces in each of five spatial regions distributed over the simulation domain. Armed with

  6. Exact treatment of interacting bosons in rotating systems and lattices

    DEFF Research Database (Denmark)

    Sørensen, Ole Søe

    Quantum systems of ultra-cold particles constitute a unique tool for studying the fundamental phenomena of physics in their purest and most isolated forms. Complicated dynamics are found even for few particles and to comprehend the features of systems with many particles, we must first understand...... mechanical nature of particles dominate, resulting in a behavior fundamentally different from that of classical particles. In rotating systems this causes quantization of angular momentum which can lead to macroscopic vortices in rotating Bose-Einstein condensates. In optical lattices the atom becomes...

  7. Common Misconceptions about the Dynamical Theory of Crystal Lattices: Cauchy Relations, Lattice Potentials and Infinite Crystals

    Science.gov (United States)

    Elcoro, Luis; Etxebarria, Jesus

    2011-01-01

    The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used…

  8. Lattice Boltzmann simulations of multiple-droplet interaction dynamics

    Science.gov (United States)

    Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G.; Degertekin, F. Levent; Rosen, David W.

    2014-03-01

    A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface

  9. Treatment of Chronic Plantar Fasciitis With Percutaneous Latticed Plantar Fasciotomy.

    Science.gov (United States)

    Yanbin, Xu; Haikun, Chu; Xiaofeng, Ji; Wanshan, Yang; Shuangping, Liu

    2015-01-01

    Plantar fasciitis, the most common cause of pain in the inferior heel, accounts for 11% to 15% of all foot symptoms requiring professional care among adults. The present study reports the results of a minimally invasive surgical treatment of chronic plantar fasciitis. All patients with plantar fasciitis who had undergone percutaneous latticed plantar fasciotomy at 3 clinical sites from March 2008 to March 2009 were included in the present study. The follow-up evaluations for this treatment were conducted using the Mayo clinical scoring system. We investigated 17 patients with recalcitrant chronic plantar fasciitis who had undergone this treatment within a follow-up period of ≥13 months. All procedures were performed in the clinic with the patient under local anesthesia. No wound infections or blood vessel or nerve damage occurred. At a mean follow-up period of 16.0 ± 2.29 (range 13 to 21) months, significant improvement was seen in the preoperative mean Mayo score (from 12.06 ± 2.54 to 89.76 ± 4.28, p plantar fasciitis with percutaneous latticed plantar fasciotomy could be a promising treatment option for patients with recalcitrant chronic plantar fasciitis.

  10. Finite-size effects on the lattice dynamics in spin crossover nanomaterials. II. Molecular dynamics simulations

    Science.gov (United States)

    Mikolasek, Mirko; Nicolazzi, William; Terki, Férial; Molnár, Gábor; Bousseksou, Azzedine

    2017-07-01

    In the first part of this work, an experimental study of the lattice dynamics of spin crossover nanoparticles was performed using the nuclear inelastic scattering (NIS). A size dependence of low energy phonon modes appears under 10 nm, but its origin is not well understood. In this paper, we investigate the phonon confinement effects in the framework of molecular dynamics simulations by modeling three-dimensional nanoparticles considering a cubic lattice with an octahedral pattern. The vibrational density of states is computed and compared to the experiment. The simulations allow one to highlight both the role of the phonon quantification and the role of the size and shape distributions of particles on the extracted parameters leading to a better understanding of the experimental results.

  11. Lattice dynamic studies from {sup 151}Eu-Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Katada, Motomi [Tokyo Metropolitan Univ., Hachioji (Japan). Faculty of Science

    1997-03-01

    New complexes {l_brace}(Eu(napy){sub 2}(H{sub 2}O){sub 3})(Fe(CN){sub 6})4H{sub 2}O{r_brace}{sub x}, bpy({l_brace}(Eu(bpy)(H{sub 2}O){sub 4})(Fe(CN){sub 6})1.5bpy4H{sub 2}O{r_brace}{sub x}) and ({l_brace}(Eu(phen){sub 2}(H{sub 2}O){sub 2})(Fe(CN){sub 6})2phen{r_brace}{sub x}) etc were synthesized using phenanthroline and bipyridine. Lattice dynamic behaviors of Eu and Fe atom in the complexes were investigated by Moessbauer spectroscopy. By {sup 151}Eu-Moessbauer spectrum and parameters of new complexes, bpy complex showed the largest quadrupole splitting value, indicating bad symmetry of Eu ligand in the environment. Molecular structure of napy, bpy and phen complex were shown. These complexes are consisted of Eu atom coordinated with ligand and water molecule, of which (Fe(CN){sub 6}){sup 3-} ion formed one dimentional polymer chain and naphthyridines formed stacking structure. New complexes were observed by {sup 57}Fe-Moessbauer spectroscopy, too. The quadrupole splitting values were very different each other, indicating change of symmetry of Fe atom in the environment and three valence low spin state of Fe in the complex. (S.Y.)

  12. Population dynamics of intraguild predation in a lattice gas system.

    Science.gov (United States)

    Wang, Yuanshi; Wu, Hong

    2015-01-01

    In the system of intraguild predation (IGP) we are concerned with, species that are in a predator-prey relationship, also compete for shared resources (space or food). While several models have been established to characterize IGP, mechanisms by which IG prey and IG predator can coexist in IGP systems with spatial competition, have not been shown. This paper considers an IGP model, which is derived from reactions on lattice and has a form similar to that of Lotka-Volterra equations. Dynamics of the model demonstrate properties of IGP and mechanisms by which the IGP leads to coexistence of species and occurrence of alternative states. Intermediate predation is shown to lead to persistence of the predator, while extremely big predation can lead to extinction of one/both species and extremely small predation can lead to extinction of the predator. Numerical computations confirm and extend our results. While empirical observations typically exhibit coexistence of IG predator and IG prey, theoretical analysis in this work demonstrates exact conditions under which this coexistence can occur. Copyright © 2014 Elsevier Inc. All rights reserved.

  13. Dynamics of a lattice gas system of three species

    Science.gov (United States)

    Wang, Yuanshi; Wu, Hong; Liang, Junhao

    2016-10-01

    This paper considers a mutualism system of three species in which each species provides resource for the next one in a one-directional loop, while there exists spatial competition among them. The system is characterized by a lattice gas model and the cases of obligate mutualisms, obligate-facultative mutualisms and facultative mutualisms are considered. Using dynamical systems theory, it is shown that (i) the mutualisms can lead to coexistence of species; (ii) A weak mutualism or an extremely strong mutualism will result in extinction of species, while even the superior facultative species will be driven into extinction by its over-strong mutualism on the next one; (iii) Initial population density plays a role in the coexistence of species. It is also shown that when there exists weak mutualism, an obligate species can survive by providing more benefit to the next one, and the inferior facultative species will not be driven into extinction if it can strengthen its mutualism on the next species. Moreover, Hopf bifurcation, saddle-node bifurcation and bifurcation of heteroclinic cycles are shown in the system. Projection method is extended to exhibit bistability in the three-dimensional model: when saddle-node bifurcation occurs, stable manifold of the saddle-node point divides intR+3 into two basins of attraction of two equilibria. Furthermore, Lyapunov method is applied to exhibit unstability of heteroclinic cycles. Numerical simulations confirm and extend our results.

  14. Single-particle dynamics-linear machine lattices

    CERN Document Server

    Keil, Eberhard

    1977-01-01

    A linear machine lattice is an arrangement of linear elements such as quadrupoles, bending magnets and straight sections, which is repeated periodically around the circumference of the machine. In order to arrive at simple expressions for the parameters alpha , beta , eta and mu for particular machine lattices, the thin-lens approximation is introduced. (10 refs).

  15. Molecular Dynamic Simulation of Lattice Distortion Region Produced by Rounded Grain Boundary in Nanocrystalline Materials

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The distortion structure in nanocrystalline NiAl is studied using molecular dynamics simulation. The rounded grain boundaries in these nanograins are a direct source for the observed lattice distortion. The change of grain size affects directly the volume fraction of the distorted lattice in the nanograin.

  16. Rigorous mean-field dynamics of lattice bosons: quenches from the Mott insulator

    NARCIS (Netherlands)

    M. Snoek

    2011-01-01

    We provide a rigorous derivation of Gutzwiller mean-field dynamics for lattice bosons, showing that it is exact on fully connected lattices. We apply this formalism to quenches in the interaction parameter from the Mott insulator to the superfluid state. Although within mean-field the Mott insulator

  17. Digital Quantum Simulation of Z2 Lattice Gauge Theories with Dynamical Fermionic Matter

    Science.gov (United States)

    Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

    2017-02-01

    We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2 +1 ) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z2 model in (2 +1 ) dimensions.

  18. Geometric approach to chaos in the classical dynamics of Abelian lattice gauge theory

    Energy Technology Data Exchange (ETDEWEB)

    Casetti, Lapo [Istituto Nazionale per la Fisica della Materia (INFM), Unita di Ricerca del Politecnico di Torino, Dipartimento di Fisica, Politecnico di Torino, Turin (Italy); Gatto, Raoul [Departement de Physique Theorique, Universite de Geneve, Geneva (Switzerland); Pettini, Marco [Osservatorio Astrofisico di Arcetri, Largo Enrico Fermi 5, Florence (Italy)

    1999-04-23

    A Riemannian geometrization of dynamics is used to study chaoticity in the classical Hamiltonian dynamics of a U(1) lattice gauge theory. This approach allows one to obtain analytical estimates of the largest Lyapunov exponent in terms of time averages of geometric quantities. These estimates are compared with the results of numerical simulations, and turn out to be very close to the values extrapolated for very large lattice sizes even when the geometric quantities are computed using small lattices. The scaling of the Lyapunov exponent {lambda} with the energy density {epsilon} is found to be well described by the law {lambda}{proportional_to}{epsilon}{sup 2}. (author)

  19. Geometric approach to chaos in the classical dynamics of abelian lattice gauge theory

    CERN Document Server

    Casetti, L; Pettini, M; Casetti, Lapo; Gatto, Raoul; Pettini, Marco

    1998-01-01

    A Riemannian geometrization of dynamics is used to study chaoticity in the classical Hamiltonian dynamics of a U(1) lattice gauge theory. This approach allows one to obtain analytical estimates of the largest Lyapunov exponent in terms of time averages of geometric quantities. These estimates are compared with the results of numerical simulations, and turn out to be very close to the values extrapolated for very large lattice sizes even when the geometric quantities are computed using small lattices. The scaling of the Lyapunov exponent with the energy density is found to be well described by a quadratic power law.

  20. Dynamic Treatment Effects.

    Science.gov (United States)

    Heckman, James J; Humphries, John Eric; Veramendi, Gregory

    2016-02-01

    This paper develops robust models for estimating and interpreting treatment effects arising from both ordered and unordered multistage decision problems. Identification is secured through instrumental variables and/or conditional independence (matching) assumptions. We decompose treatment effects into direct effects and continuation values associated with moving to the next stage of a decision problem. Using our framework, we decompose the IV estimator, showing that IV generally does not estimate economically interpretable or policy relevant parameters in prototypical dynamic discrete choice models, unless policy variables are instruments. Continuation values are an empirically important component of estimated total treatment effects of education. We use our analysis to estimate the components of what LATE estimates in a dynamic discrete choice model.

  1. On Scale Determination in Lattice QCD with Dynamical Quarks

    CERN Document Server

    De, A K; Maiti, J

    2008-01-01

    Dependence of $a/r_c$ (inverse Sommer parameter in units of lattice spacing $a$) on $am_q$ (quark mass in lattice unit) has been observed in all lattice QCD simulations with sea quarks including the ones with improved actions. How much of this dependence is a scaling violation has remained an intriguing question. Our approach has been to investigate the issue with an action with known lattice artifacts, i.e., the standard Wilson quark and gauge action with $\\beta=5.6$ and 2 degenerate flavors of sea quarks on $ 16^3 \\times 32 $ lattices. In order to study in detail the sea quark mass dependence, measurements are carried out at eight values of the Wilson hopping parameter $\\kappa$ in the range 0.156 - 0.158 corresponding to PCAC quark mass values $am_q$ from about 0.07 to below 0.015. We analyze the static potential by fitting to the familiar phenomenological form and extract $a/r_c$. Though scaling violations may indeed be present for relatively large $am_q$, a consistent scenario at sufficiently small $am_q$...

  2. On Scale Determination in Lattice QCD with Dynamical Quarks

    CERN Document Server

    De, Asit K; Maiti, Jyotirmoy

    2008-01-01

    Dependence of a/r_c (inverse Sommer parameter in units of lattice spacing a) on am_q (quark mass in lattice unit) has been observed in all lattice QCD simulations with sea quarks including the ones with improved actions. How much of this dependence is a scaling violation has remained an intriguing question. Our approach has been to investigate the issue with an action with known lattice artifacts, i.e., the standard Wilson quark and gauge action with beta=5.6 and 2 degenerate flavors of sea quarks on 16^3 times 32 lattices. In order to study in detail the sea quark mass dependence, measurements are carried out at eight values of the PCAC quark mass values am_q from about 0.07 to below 0.015. Though scaling violations may indeed be present for relatively large am_q, a consistent scenario at sufficiently small am_q seems to emerge in the mass-independent scheme where for a fixed beta, 1/r_0 and sqrt{sigma} have linear dependence on m_q as physical effects similar to the quark mass dependence of the rho mass. We...

  3. Propagation dynamics on the Fermi-Pasta-Ulam lattices

    CERN Document Server

    Yuan, Zongqiang

    2013-01-01

    The spatiotemporal propagation of a momentum excitation on the finite Fermi-Pasta-Ulam lattices is investigated. The competition between the solitary wave and phonons gives rise to interesting propagation behaviors. For a moderate nonlinearity, the initially excited pulse may propagate coherently along the lattice for a long time in a solitary wave manner accompanied by phonon tails. The lifetime of the long-transient propagation state exhibits a sensitivity to the nonlinear parameter. The solitary wave decays exponentially during the final loss of stability, and the decay rate varying with the nonlinear parameter exhibits two different scaling laws. This decay is found to be related to the largest Lyapunov exponent of the corresponding Hamiltonian system, which manifests a transition from weak to strong chaos. The mean-free-path of the solitary waves is estimated in the strong chaos regime, which may be helpful to understand the origin of anomalous conductivity in the Fermi-Pasta-Ulam lattice.

  4. A fractional generalization of the classical lattice dynamics approach

    CERN Document Server

    Michelitsch, T M; Riascos, A P; Nowakowski, A F; Nicolleau, F C G A

    2016-01-01

    We develop physically admissible lattice models in the harmonic approximation which define by Hamilton's variational principle fractional Laplacian matrices of the forms of power law matrix functions on the n -dimensional periodic and infinite lattice in n=1,2,3,..n=1,2,3,.. dimensions. The present model which is based on Hamilton's variational principle is confined to conservative non-dissipative isolated systems. The present approach yields the discrete analogue of the continuous space fractional Laplacian kernel. As continuous fractional calculus generalizes differential operators such as the Laplacian to non-integer powers of Laplacian operators, the fractional lattice approach developed in this paper generalized difference operators such as second difference operators to their fractional (non-integer) powers. Whereas differential operators and difference operators constitute local operations, their fractional generalizations introduce nonlocal long-range features. This is true for discrete and continuous...

  5. Contact line dynamics in binary lattice Boltzmann simulations

    CERN Document Server

    Pooley, C M; Yeomans, J M; 10.1103/PhysRevE.78.056709

    2008-01-01

    We show that, when a single relaxation time lattice Boltzmann algorithm is used to solve the hydrodynamic equations of a binary fluid for which the two components have different viscosities, strong spurious velocities in the steady state lead to incorrect results for the equilibrium contact angle. We identify the origins of these spurious currents, and demonstrate how the results can be greatly improved by using a lattice Boltzmann method based on a multiple-relaxation-time algorithm. By considering capillary filling we describe the dependence of the advancing contact angle on the interface velocity.

  6. Treatment of moving boundaries in lattice-Boltzmann simulations.

    Science.gov (United States)

    Indireshkumar, K.; Pal, A.; Brasseur, J. G.

    2000-11-01

    We consider the treatment of moving boundaries with the lattice-Boltzmann (LB) technique, where the treatment of the boundary often does not precisely conserve mass and spurious fluctuations in density/pressure result from boundary motion through fixed grids. First, we applied the extrapolation method proposed by Chen et. al.(S. Y. Chen, D. Martinez, and R Mei, Phys. Fluids) 8, 2527 (1996) to incompressible flow induced by the movement of a piston in a 2D ``cylinder'' with mass flow out of or into the cylinder. In these simulations, the velocity of the boundary nodes is set equal to the (known) velocity of the boundary (piston) in the equilibrium distribution function (Method I). In a second set of simulations, the boundary node velocities are obtained by interpolating between interior nodes and the boundary, thus including the effect of boundary position more precisely (Method II). Comparison of LB predictions with simulations using FIDAP show pressure agreement to witnin 2 %. The total mass is conserved to within 0.1% with Method I and improves to within 0.02 % using method II. Spurious fluctuations in density/pressure due to boundary movement is about 0.9% with Method I, which improves significantly to about 0.3% with Method II. The application of these simple techniques to more complex geometries and wall (and fluid) motions in a stomach during gastric emptying will be presented.

  7. Interacting bosons in a disordered lattice: Dynamical characterization of the quantum phase diagram

    Science.gov (United States)

    Buonsante, Pierfrancesco; Pezzè, Luca; Smerzi, Augusto

    2015-03-01

    We study the quantum dynamics of interacting bosons in a three-dimensional disordered lattice. We show that the superfluid current induced by an adiabatic acceleration of the disordered lattice undergoes a dynamical instability signaling the onset of the Bose-glass phase. The dynamical superfluid-Bose-glass phase diagram is found in very good agreement with static superfluid fraction calculation. A different boundary is obtained when the disorder is suddenly quenched in a moving periodic lattice. In this case we do not observe a dynamical instability but rather a depletion of the superfluid density. Our analysis is based on a dynamical Gutzwiller approach which we show to reproduce the quantum Monte Carlo static phase diagram in the strong interaction limit.

  8. Attractors for stochastic lattice dynamical systems with a multiplicative noise

    Institute of Scientific and Technical Information of China (English)

    Tomás CARABALLO; Kening LU

    2008-01-01

    In this paper,we consider a stochastic lattice differential equation with diffusive nearest neighbor interaction,a dissipative nonlinear reaction term,and multiplicative white noise at each node.We prove the existence of a compact global random attractor which,pulled back,attracts tempered random bounded sets.

  9. Polyakov line actions from SU(3) lattice gauge theory with dynamical fermions via relative weights

    CERN Document Server

    Höllwieser, Roman

    2016-01-01

    We extract an effective Polyakov line action from an underlying SU(3) lattice gauge theory with dynamical fermions via the relative weights method. The center-symmetry breaking terms in the effective theory are fit to a form suggested by effective action of heavy-dense quarks, and the effective action is solved at finite chemical potential by a mean field approach. We show results for a small sample of lattice couplings, lattice actions, and lattice extensions in the time direction. We find in some instances that the long-range couplings in the effective action are very important to the phase structure, and that these couplings are responsible for long-lived metastable states in the effective theory. Only one of these states corresponds to the underlying lattice gauge theory.

  10. Coupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows

    CERN Document Server

    Fyta, Maria; Kaxiras, Efthimios; Succi, Sauro

    2007-01-01

    We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a simple scheme of exchange of space-time information between the atomistic and mesoscopic scales and is capable of describing self-consistent hydrodynamic effects on molecular motion at a computational cost which scales linearly with both solute size and solvent volume. For an application of our multiscale method, we consider the much studied problem of biopolymer translocation through nanopores: we find that the method reproduces with remarkable accuracy the statistical scaling behavior of the translocation process and provides valuable insight into the cooperative aspects of biopolymer and hydrodynamic motion.

  11. Dynamics of a Bose-Einstein condensate in a horizontally vibrating shallow optical lattice

    Science.gov (United States)

    Valizadeh, A.; Jahanbani, Kh.; Kolahchi, M. R.

    2010-02-01

    We consider a solitonic solution of the self-attractive Bose-Einstein condensate in a one-dimensional external potential of a shallow optical lattice with large periodicity when the lattice is horizontally shaken. We investigate the dynamics of the bright soliton through the properties of the fixed points. The special type of bifurcation results in a simple criterion for the stability of the fixed points depending only on the amplitude of the shaking lattice. Because of the similarity of the equations with those of an ac-driven Josephson junction, some results may find applications in other branches of physics.

  12. I=2 pi-pi Scattering from Fully-Dynamical Mixed-Action Lattice QCD

    OpenAIRE

    Beane, Silas R.; Bedaque, Paulo F.; Orginos, Kostas; Savage, Martin J.

    2005-01-01

    We compute the I=2 pi-pi scattering length at pion masses of m_pi ~ 294, 348 and 484 MeV in fully-dynamical lattice QCD using Luscher's finite-volume method. The calculation is performed with domain-wall valence-quark propagators on asqtad-improved MILC configurations with staggered sea quarks at a single lattice spacing, b ~ 0.125 fm. Chiral perturbation theory is used to perform the extrapolation of the scattering length from lattice quark masses down to the physical value, and we find m_pi...

  13. Lattice gas dynamics: application to driven vortices in two dimensional superconductors.

    Science.gov (United States)

    Gotcheva, Violeta; Wang, Albert T J; Teitel, S

    2004-06-18

    A continuous time Monte Carlo lattice gas dynamics is developed to model driven steady states of vortices in two dimensional superconducting networks. Dramatic differences are found when compared to a simpler Metropolis dynamics. Subtle finite size effects are found at low temperature, with a moving smectic that becomes unstable to an anisotropic liquid on sufficiently large length scales.

  14. Phonons in A3C60 Lattice and Structural Dynamics

    Directory of Open Access Journals (Sweden)

    Sven Larsson

    2010-01-01

    Full Text Available The critical temperature ( of superconductivity in A3C60 compounds is generally lower smaller with alkali atoms (A. Furthermore decreases with applied pressure. In the BCS model, these trends are explained by the lower density of states at the Fermi level for a decreased lattice constant (R. There is more than one counterexample, however, suggesting that BCS does not give the whole truth. The most important one is that the compound with the largest lattice constant, Cs3C60, is not superconducting at all at ambient pressure. In this paper we derive a novel model where a negative lattice contribution to Hubbard U, proportional to 1/R, is taken into account. It is possible to explain why A3C60 compounds with A = Li, and Na have a low or are not superconducting at all, and why Cs3C60 is superconducting only at applied pressure and then with the highest of all C60 alkali fullerides. It is concluded that the density of states mechanism derived in the BCS model is in doubt. Nevertheless superconductivity in A3C60 depends on electron-phonon coupling. The dominating phonon is the bond stretching Ag phonon, a breathing phonon for the whole fullerene molecular ion.

  15. Probing lattice dynamics in silicon with laser-wakefield accelerated electrons

    Science.gov (United States)

    Nees, John; He, Z.-H.; Thomas, A. G. R.; Krushelnick, Karl; Scott, S.; Legally, M.; Beaurepaire, B.; Gallé, G.; Faure, J.

    2016-10-01

    Laser wakefield acceleration is the key technology in a new breed of electron and photon beam sources that operate in the ultrafast domain. We show that the spatial and temporal properties of wakefield-generated electron beams can be manipulated to enable them interrogate ultrafast lattice dynamics in freestanding single-crystal silicon membranes, while maintaining spatial resolution on the atomic scale. In particular, picosecond resolution of Si lattice dynamics is obtained by recording streaked electron diffraction peaks using static magnetic fields. We will also discuss the role of wave front control in establishing optimal beam characteristics and the significance of single-shot measurements. Michigan support from NSF PHY-1535628.

  16. Lattice dynamics of α-cristobalite and the Boson peak in silica glass

    Science.gov (United States)

    Wehinger, Björn; Bosak, Alexeï; Refson, Keith; Mirone, Alessandro; Chumakov, Aleksandr; Krisch, Michael

    2015-08-01

    The lattice dynamics of the silica polymorph α -cristobalite has been investigated by a combination of diffuse and inelastic x-ray scattering and ab initio lattice dynamics calculations. Phonon dispersion relations and vibrational density of states are reported and the phonon eigenvectors analyzed by a detailed comparison of scattering intensities. The experimentally validated calculation is used to identify the vibration contributing most to the first peak in the density of vibrational states. The comparison of its displacement pattern to the silica polymorphs α -quartz and coesite and to vitreous silica reveals a distinct similarity and allows for decisive conclusions on the vibrations causing the so-called Boson peak in silica glass.

  17. Digital quantum simulation of $\\mathbb{Z}_2$ lattice gauge theories with dynamical fermionic matter

    CERN Document Server

    Zohar, Erez; Reznik, Benni; Cirac, J Ignacio

    2016-01-01

    We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with $2+1$ and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a $\\mathbb{Z}_2$ model in $2+1$ dimensions.

  18. Dynamic structure factor in single- and two-species thermal GBL lattice gas

    Science.gov (United States)

    Dubbeldam, D.; Hoekstra, A. G.; Sloot, P. M. A.

    2000-07-01

    The two-dimensional 19-bits GBL lattice gas model conserves energy in a non-trivial way, allowing temperature, temperature gradients, and heat conduction. We describe the thermodynamics of the model, its equilibrium properties, and confirm the change of sound speed with energy density at fixed density with simulation results. The sound speed, the sound damping, and the thermal diffusivity are extracted from the dynamic structure factor and shown for various energy densities at fixed density. We have extended the 19 bits GBL model with multiple-species (miscible fluid model) and have measured the dynamic structure factor for this two-component thermal lattice gas model.

  19. Molecular dynamics study on structure stability, lattice variation, and melting behavior of silver nanoparticles

    Science.gov (United States)

    Chen, L.; Wang, Q.; Xiong, L.

    2017-09-01

    Molecular dynamics simulation is used to comparatively investigate the structure stability, lattice variation, and surface energy of Ag nanoparticles. It is revealed that the most stable structure of shapes transformed from an octahedron to a cuboctahedron with the cluster size increasing, and the energetically larger lattice contraction of particles should have higher surface energy. Simulation also shows that the cubic shapes have contributed highly to the lattice contractions of particles, and the lattice constants of octahedral shapes are the nearest to bulk Ag. In addition, a systematic work on the melting behavior of polyhedral shapes is carried out by shape factor, and the surface energy-dependent shape evolution of Ag particles is revealed. The present results agree well with experimental observations in the literature, and provide a deep understanding of the different physical and chemical properties of Ag nanoparticles.

  20. Mei symmetry and conservation laws of discrete nonholonomic dynamical systems with regular and irregular lattices

    Institute of Scientific and Technical Information of China (English)

    Zhao Gang-Ling; Chen Li-Qun; Fu Jing-Li; Hong Fang-Yu

    2013-01-01

    In this paper,Noether symmetry and Mei symmetry of discrete nonholonomic dynamical systems with regular and the irregular lattices are investigated.Firstly,the equations of motion of discrete nonholonomic systems are introduced for regular and irregular lattices.Secondly,for cases of the two lattices,based on the invariance of the Hamiltomian functional under the infinitesimal transformation of time and generalized coordinates,we present the quasi-extremal equation,the discrete analogues of Noether identity,Noether theorems,and the Noether conservation laws of the systems.Thirdly,in cases of the two lattices,we study the Mei symmetry in which we give the discrete analogues of the criterion,the theorem,and the conservative laws of Mei symmetry for the systems.Finally,an example is discussed for the application of the results.

  1. Manifestly Gauge Covariant Treatment of Lattice Chiral Fermion

    CERN Document Server

    Suzuki, H

    1997-01-01

    We propose a lattice formulation of the chiral fermion which maximally respects the gauge symmetry and simultaneously is free of the unwanted species doublers. This is achieved by directly dealing with the lattice fermion propagator and the composite operators, rather than the lattice action and the fermionic determinant. The latter is defined as a functional integral of the expectation value of the gauge current operator with respect to the background gauge field. The gauge anomaly is characterized as a non-integrability of this integration process and, the determinant is defined only for anomaly free cases. Gauge singlet operators on the other hand are always regularized gauge invariantly. Some perturbative check is performed to confirm the gauge covariance and the absence of the doublers. This formulation can be applied rather straightforwardly to numerical simulations in the quenched approximation.

  2. Part I. Lattice dynamics of rare earth tritin intermetallic compounds. Part II. Lattice hardening from fission fragment recoils

    Energy Technology Data Exchange (ETDEWEB)

    McGuire, T.K.

    1981-01-01

    The lattice dynamical behavior of RESn/sub 3/ (RE = La,Ce,Pr,Nd,Sm,Eu,Gd,Yb) compounds were investigated using temperature dependent /sup 119/Sn Mossbauer spectroscopy over the range 78 < T < 320K. The temperature dependence of the recoil-free fraction (f) is nearly identical for Re = (La,Ce,Nd,Sm,Gd)Sn/sub 3/ compounds. EuSn/sub 3/ and YbSn/sub 3/ show a slightly greater temperature variation in In f than the other rare earth tritin compounds. All compounds exhibit curvature over the measured temperature range suggesting motional anharmonicity at the tin site. Analysis of the spectral doublet in each compound in terms of the Goldanskii-Karyagin effect show > at 300K. The In f versus temperature data for CeSn/sub 3/ display an anomalous softening of the lattice centered at 140K. This behavior indicates strong electro-elastic coupling of the electronic instability in cerium at this temperature. Using the 14.4 keV radiation in /sup 57/Fe and the 23.8 keV radiation in /sup 119/Sn, temperature dependent Mossbauer effect measurements were carried out on samples of USn/sub 3/ and UFe/sub 2/ prepared with both depleted and /sup 235/U enriched uranium. Blank experiments to gauge the effect of ..gamma.. radiation and fast neturons were performed with /sup 60/Co and reactor irradiations, using the Brookhaven National Laboratory Hi Flux facility. Lattice temperatures (O/sub m/) for the blanks and for samples in which approx.0.01% of the /sup 235/U was allowed to fission were calculated from the temperature dependence of the recoil-free fraction over the temperature range 78 < T < 320K.

  3. Multistep Lattice-Voxel method utilizing lattice function for Monte-Carlo treatment planning with pixel based voxel model.

    Science.gov (United States)

    Kumada, H; Saito, K; Nakamura, T; Sakae, T; Sakurai, H; Matsumura, A; Ono, K

    2011-12-01

    Treatment planning for boron neutron capture therapy generally utilizes Monte-Carlo methods for calculation of the dose distribution. The new treatment planning system JCDS-FX employs the multi-purpose Monte-Carlo code PHITS to calculate the dose distribution. JCDS-FX allows to build a precise voxel model consisting of pixel based voxel cells in the scale of 0.4×0.4×2.0 mm(3) voxel in order to perform high-accuracy dose estimation, e.g. for the purpose of calculating the dose distribution in a human body. However, the miniaturization of the voxel size increases calculation time considerably. The aim of this study is to investigate sophisticated modeling methods which can perform Monte-Carlo calculations for human geometry efficiently. Thus, we devised a new voxel modeling method "Multistep Lattice-Voxel method," which can configure a voxel model that combines different voxel sizes by utilizing the lattice function over and over. To verify the performance of the calculation with the modeling method, several calculations for human geometry were carried out. The results demonstrated that the Multistep Lattice-Voxel method enabled the precise voxel model to reduce calculation time substantially while keeping the high-accuracy of dose estimation.

  4. Nonequilibrium Dynamical Mean-Field Theory for Bosonic Lattice Models

    OpenAIRE

    2015-01-01

    We develop the nonequilibrium extension of bosonic dynamical mean-field theory and a Nambu real-time strong-coupling perturbative impurity solver. In contrast to Gutzwiller mean-field theory and strong-coupling perturbative approaches, nonequilibrium bosonic dynamical mean-field theory captures not only dynamical transitions but also damping and thermalization effects at finite temperature. We apply the formalism to quenches in the Bose-Hubbard model, starting from both the normal and the Bos...

  5. Spreading Dynamics of Nanodrops: A Lattice Boltzmann Study

    CERN Document Server

    Gross, Markus

    2014-01-01

    Spreading of nano-droplets is an interesting and technologically relevant phenomenon where thermal fluctuations lead to unexpected deviations from well-known deterministic laws. Here, we apply the newly developed fluctuating non-ideal lattice Boltzmann method [Gross et al., J. Stat. Mech., P03030 (2011)] for the study of this issue. Confirming the predictions of Davidovich and coworkers [PRL 95, 244905 (2005)], we provide the first independent evidence for the existence of an asymptotic, self-similar noise-driven spreading regime in both two- and three-dimensional geometry. The cross over from the deterministic Tanner's law, where the drop's base radius $b$ grows (in 3D) with time as $b \\sim t^{1/10}$ and the noise dominated regime where $b \\sim t^{1/6}$ is also observed by tuning the strength of thermal noise.

  6. Nonequilibrium Dynamical Mean-Field Theory for Bosonic Lattice Models

    Science.gov (United States)

    Strand, Hugo U. R.; Eckstein, Martin; Werner, Philipp

    2015-01-01

    We develop the nonequilibrium extension of bosonic dynamical mean-field theory and a Nambu real-time strong-coupling perturbative impurity solver. In contrast to Gutzwiller mean-field theory and strong-coupling perturbative approaches, nonequilibrium bosonic dynamical mean-field theory captures not only dynamical transitions but also damping and thermalization effects at finite temperature. We apply the formalism to quenches in the Bose-Hubbard model, starting from both the normal and the Bose-condensed phases. Depending on the parameter regime, one observes qualitatively different dynamical properties, such as rapid thermalization, trapping in metastable superfluid or normal states, as well as long-lived or strongly damped amplitude oscillations. We summarize our results in nonequilibrium "phase diagrams" that map out the different dynamical regimes.

  7. Effects of non-perturbatively improved dynamical fermions in QCD at fixed lattice spacing

    CERN Document Server

    Allton, C R; Bowler, K C; Garden, J; Hart, A; Hepburn, D; Irving, A C; Joó, B; Kenway, R D; Maynard, C M; McNeile, C; Michael, C; Pickles, S M; Sexton, J C; Sharkey, K J; Sroczynski, Z; Talevi, M; Teper, M; Wittig, H

    2002-01-01

    We present results for the static inter-quark potential, lightest glueballs, light hadron spectrum and topological susceptibility using a non-perturbatively improved action on a $16^3\\times 32$ lattice at a set of values of the bare gauge coupling and bare dynamical quark mass chosen to keep the lattice size fixed in physical units ($\\sim 1.7$ fm). By comparing these measurements with a matched quenched ensemble, we study the effects due to two degenerate flavours of dynamical quarks. With the greater control over residual lattice spacing effects which these methods afford, we find some evidence of charge screening and some minor effects on the light hadron spectrum over the range of quark masses studied ($M_{PS}/M_{V}\\ge0.58$). More substantial differences between quenched and unquenched simulations are observed in measurements of topological quantities.

  8. Diffraction control in PT-symmetric photonic lattices: from beam rectification to dynamic localization

    CERN Document Server

    Kartashov, Yaroslav V; Konotop, Vladimir V; Torner, Lluis

    2016-01-01

    We address the propagation of light beams in longitudinally modulated PT-symmetric lattices, built as arrays of couplers with periodically varying separation between their channels, and show a number of possibilities for efficient diffraction control available in such non-conservative structures. The dynamics of light in such lattices crucially depends on the ratio of the switching length for the straight segments of each coupler and the longitudinal lattice period. Depending on the longitudinal period, one can achieve either beam rectification, when the input light propagates at a fixed angle across the structure without diffractive broadening, or dynamic localization, when the initial intensity distribution is periodically restored after each longitudinal period. Importantly, the transition between these two different propagation regimes can be achieved by tuning only gain and losses acting in the system, provided that the PT-symmetry remains unbroken. The impact of Kerr nonlinearity is also discussed.

  9. Optically Induced Lattice Dynamics of hexagonal manganite using Ultrafast X-ray Diffraction

    Science.gov (United States)

    Lee, Hae Ja; Workman, J. B.; Hur, N.

    2005-03-01

    We have studied the picosecond lattice dynamics of optically pumped hexagonal manganite LuMnO3 using ultrafast x-ray diffraction. The results show a shift and broadening of the diffraction curve due to the stimulated lattice expansion. To understand the transient response of the lattice, the measured time- and angle-resolved diffraction curves are compared with a theoretical calculation based on dynamical diffraction theory modified for the hexagonal crystal structure of LuMnO3. Our simulations reveal that a large coupling coefficient between the a-b plane and the c-axis (c13) is required to the data. We compare this result to our previous coherent phonon studies of LuMnO3 using optical pump-probe spectroscopy.

  10. Nonreciprocal acoustics and dynamics in the in-plane oscillations of a geometrically nonlinear lattice

    Science.gov (United States)

    Zhang, Zhen; Koroleva, I.; Manevitch, L. I.; Bergman, L. A.; Vakakis, A. F.

    2016-09-01

    We study the dynamics and acoustics of a nonlinear lattice with fixed boundary conditions composed of a finite number of particles coupled by linear springs, undergoing in-plane oscillations. The source of the strongly nonlinearity of this lattice is geometric effects generated by the in-plane stretching of the coupling linear springs. It has been shown that in the limit of low energy the lattice gives rise to a strongly nonlinear acoustic vacuum, which is a medium with zero speed of sound as defined in classical acoustics. The acoustic vacuum possesses strongly nonlocal coupling effects and an orthogonal set of nonlinear standing waves [or nonlinear normal modes (NNMs)] with mode shapes identical to those of the corresponding linear lattice; in contrast to the linear case, however, all NNMs except the one with the highest wavelength are unstable. In addition, the lattice supports two types of waves, namely, nearly linear sound waves (termed "L waves") corresponding to predominantly axial oscillations of the particles and strongly nonlinear localized propagating pulses (termed "N L pulses") corresponding to predominantly transverse oscillating wave packets of the particles with localized envelopes. We show the existence of nonlinear nonreciprocity phenomena in the dynamics and acoustics of the lattice. Two opposite cases are examined in the limit of low energy. The first gives rise to nonreciprocal dynamics and corresponds to collective, spatially extended transverse loading of the lattice leading to the excitation of individual, predominantly transverse NNMs, whereas the second case gives rise to nonreciprocal acoutics by considering the response of the lattice to spatially localized, transverse impulse or displacement excitations. We demonstrate intense and recurring energy exchanges between a directly excited NNM and other NNMs with higher wave numbers, so that nonreciprocal energy exchanges from small-to-large wave numbers are established. Moreover, we show the

  11. Pressure dependence of harmonic and an harmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Xiaoli [Physics Department, Auburn University, Auburn, Alabama (United States); Dong, Jianjun [Physics Department, Auburn University, Auburn, Alabama (United States)

    2009-06-01

    We report a recent first-principles calculation of harmonic and anharmonic lattice dynamics of MgO. The 2nd order harmonic and 3rd order anharmonic interatomic interaction terms are computed explicitly, and their pressure dependences are discussed. The phonon mode Grueneisen parameters derived based on our calculated 3rd order lattice anharmonicity are in good agreement with those estimated using the finite difference method. The implications for lattice thermal conductivity at high pressure are discussed based on a simple kinetic transport theory.

  12. Recent results of EPR and Moessbauer investigations on lattice dynamics in ammonium sulphate

    CERN Document Server

    Grecu, M N; Grecu, V V

    2003-01-01

    Recent results of the lattice dynamics investigation on ammonium sulfate are reported based on recent experiments carried out using using the non-destructive experimental technique of EPR and NGR. The main results confirm the presence and the contribution of a soft mode, which accompanied the paraferroelectric phase transition in the investigated crystal. (authors)

  13. Efficiencies of dynamic Monte Carlo algorithms for off-lattice particle systems with a single impurity

    KAUST Repository

    Novotny, M.A.

    2010-02-01

    The efficiency of dynamic Monte Carlo algorithms for off-lattice systems composed of particles is studied for the case of a single impurity particle. The theoretical efficiencies of the rejection-free method and of the Monte Carlo with Absorbing Markov Chains method are given. Simulation results are presented to confirm the theoretical efficiencies. © 2010.

  14. Lattice-ramp-induced dynamics in an interacting Bose-Bose mixture

    NARCIS (Netherlands)

    J. Wernsdorfer; M. Snoek; W. Hofstetter

    2010-01-01

    We investigate a bosonic quantum gas consisting of two interacting species in an optical lattice at zero and finite temperature. The equilibrium properties and dynamics of this system are obtained by means of the Gutzwiller mean-field method. In particular we model recent experiments where the ramp-

  15. Hybrid Monte Carlo algorithm for lattice QCD with two flavors of dynamical Ginsparg-Wilson quarks

    CERN Document Server

    Liu Chua

    1999-01-01

    We study aspects concerning numerical simulations of lattice QCD with two flavors of dynamical Ginsparg-Wilson quarks with degenerate masses. A hybrid Monte Carlo algorithm is described and a formula for the fermionic force is derived for two specific implementations. The implementation with the optimal rational approximation method is favored in both CPU time and memory consumption.

  16. Hybrid Monte Carlo algorithm for lattice QCD with two flavors of dynamical Ginsparg-Wilson quarks

    OpenAIRE

    Liu, Chuan

    1998-01-01

    We study aspects concerning numerical simulations of Lattice QCD with two flavors of dynamical Ginsparg-Wilson quarks with degenerate masses. A Hybrid Monte Carlo algorithm is described and the formula for the fermionic force is derived for two specific implementations. The implementation with optimal rational approximation method is favored both in CPU time and memory consumption.

  17. Inelastic neutron scattering study of lattice dynamics in -ZnCl2

    Indian Academy of Sciences (India)

    A Sen; Mala N Rao; R Mittal; S L Chaplot

    2004-08-01

    Inelastic neutron scattering experiments have been carried out to measure the phonon density of states in polycrystalline -ZnCl2 at Dhruva, Trombay. Lattice dynamical calculations, based on an interatomic potential model, are accomplished to study phonons associated with this otherwise extremely hygroscopic compound. Our calculated data are found to be well-compatible with the available measured ones.

  18. Lattice Dynamics of Beryllium from a First-Principles Nonlocal Pseudopotential Approach

    DEFF Research Database (Denmark)

    Walter, F. King; Cutler, P. H.

    1970-01-01

    The lattice dynamics of beryllium, a metal with hexagonal close-packed structure and two atoms per unit cell, is investigated within the framework of Harrison's first-principles pseudopotential theory, using (i) the Slater approximation for the conduction-band-core exchange, and (ii) a modified...

  19. Comparison of lattice-Boltzmann and brownian-dynamics simulations of polymer migration in confined flows.

    Science.gov (United States)

    Kekre, Rahul; Butler, Jason E; Ladd, Anthony J C

    2010-07-01

    This paper compares results from lattice-Boltzmann and brownian-dynamics simulations of polymer migration in confined flows bounded by planar walls. We have considered both a uniform shear rate and a constant pressure gradient. Lattice-Boltzmann simulations of the center-of-mass distribution agree quantitatively with brownian-dynamics results, contradicting previously published results. The mean end-to-end distance of the extended polymer is more sensitive to grid resolution Δx and time-step Δt. Nevertheless, for sufficiently small Δx and Δt, convergent results for the polymer stretch are obtained which agree with brownian dynamics within statistical uncertainties. The brownian-dynamics simulations incorporate a mobility matrix for a confined polymer that is both symmetric and positive definite for all physically accessible configurations.

  20. NEUTRON SCATTERING AND LATTICE DYNAMICAL STUDIES OF THE HIGH-PRESSURE PHASE ICE (II)

    Institute of Scientific and Technical Information of China (English)

    董顺乐; 王燕

    2001-01-01

    Lattice dynamical calculations have been carried out for ice II based on the force field constructed for ice Ih. In order to fully understand ice II inelastic neutron scattering spectra, the decomposed phonon density of states was shown mode by mode. Calculated results have shown that the hydrogen bond force constant between the six-molecule rings is significantly weaker, 75eV/nm2, compared with the force constant, 220eV/nm2, within the rings. Inelastic neutron scattering spectra of clathrate hydrate H2O+He are almost the same as ice II. This means that the absorption of He atoms cannot affect the bond strengths of the ice II host lattice. Based on the force field model for ice II, the van der Waals interactions between water molecules and helium atoms are considered. The results obtained are consistent with experimental data. Lattice dynamical calculations have been carried out for ice II using seven rigid pairwise potentials.It was found that MCY makes the stretching and bending interactions in ice II too weak and makes the O-O bond length too long (~5%), thus its lattice densities are obviously lower than other potential lattices or experimental values.

  1. Lattice Dynamical Properties of Ferroelectric Thin Films at the Nanoscale

    Energy Technology Data Exchange (ETDEWEB)

    Xi, Xiaoxing [Temple University

    2014-01-13

    In this project, we have successfully demonstrated atomic layer-by-layer growth by laser MBE from separate targets by depositing SrTiO3 films from SrO and TiO2 targets. The RHEED intensity oscillation was used to monitor and control the growth of each SrO and TiO2 layer. We have shown that by using separate oxide targets, laser MBE can achieve the same level of stoichiometry control as the reactive MBE. We have also studied strain relaxation in LaAlO3 films and its effect on the 2D electron gas at LaAlO3/SrTiO3 interface. We found that there are two layers of different in-plane lattice constants in the LaAlO3 films, one next to the SrTiO3 substrate nearly coherently strained, while the top part relaxed as the film thickness increases above 20 unit cells. This strain relaxation significantly affect the transport properties of the LaAlO3/SrTiO3 interface.

  2. Vortex Lattice Transition Dynamics in MgB2

    Science.gov (United States)

    Rastovski, C.; Das, P.; Schlesinger, K.; Eskildsen, M. R.; Gannon, W. J.; Dewhurst, C. D.; Zhigadlo, N. D.; Karpinski, J.

    2012-02-01

    We present small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in MgB2 with H c. This material has three different VL phases, all with triangular symmetry but oriented differently with respect to the crystalline axes. Furthermore, a high degree of metastability between the VL phases of MgB2 has been observed as the sample is cooled or heated across the equilibrium phase transitions. Here we present detailed studies of how the metastable (MS) VL phases transition to the ground state (GS), either driven by small changes of the DC magnetic field or by a transverse AC field. Our results show that the MS VL is not due to vortex pinning, and results are inconsistent with predictions based on the Bean model. Instead, we speculate that a ``jamming'' of counter rotated VL domains is responsible for the VL metastability. This is further supported by a power law dependence of the GS VL domain population upon the number of applied AC cycles. This work was supported by the Department of Energy, Basic Energy Sciences under Award No. DE-FG02-10ER46783.

  3. Effects of Atomistic Domain Size on Hybrid Lattice Boltzmann-Molecular Dynamics Simulations of Dense Fluids

    Science.gov (United States)

    Dupuis, A.; Koumoutsakos, P.

    We present a convergence study for a hybrid Lattice Boltzmann-Molecular Dynamics model for the simulation of dense liquids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The velocity field from the atomistic domain is introduced as forcing terms to the Lattice Boltzmann model of the continuum while the mean field of the continuum imposes mean field conditions for the atomistic domain. In the present paper we investigate the effect of varying the size of the atomistic subdomain in simulations of two dimensional flows of liquid argon past carbon nanotubes and assess the efficiency of the method.

  4. Renormalization constants for Wilson fermion lattice QCD with four dynamical flavours

    CERN Document Server

    Dimopoulos, P; Herdoiza, G; Jansen, K; Lubicz, V; Palao, D; Rossi, G C

    2010-01-01

    We report on an ongoing non-perturbative computation of RI-MOM scheme renormalization constants for the lattice action with four dynamical flavours currently in use by ETMC. For this goal dedicated simulations with four degenerate sea quark flavours are performed at several values of the standard and twisted quark mass parameters. We discuss a method for removing possible O(a) artifacts at all momenta and extrapolating renormalization constant estimators to the chiral limit. We give preliminary results at one lattice spacing.

  5. Optical resonance problem in metamaterial arrays: a lattice dynamics approach

    Science.gov (United States)

    Liu, Wanguo

    2016-11-01

    A systematic dynamic theory is established to deal with the optical collective resonance in metamaterial arrays. As a reference model, we consider an infinite split ring resonator (SRR) array illuminated by a linearly polarized wave and introduce an N-degree-of-freedom forced oscillator equation to simplify the coupled-mode vibration problem. We derive a strict formula of resonance frequency (RF) and its adjustable range from the steady-state response. Unlike a single SRR possesses invariant RF, it successfully explains the mechanism of RF shift effect in the SRR array when the incident angle changes. Instead of full wave analysis, only one or two adjacent resonance modes can give an accurate response line shape. Our approach is applicable for metallic arrays with any N-particle cell at all incident angles and well matched with numerical results. It provides a versatile way to study the vibration dynamics in optical periodic many-body systems.

  6. Dynamic aperture studies for the LHC high luminosity lattice

    Energy Technology Data Exchange (ETDEWEB)

    Maria, R. de [European Organization for Nuclear Research (CERN), Geneva (Switzerland); Giovannozzi, M. [European Organization for Nuclear Research (CERN), Geneva (Switzerland); McIntosh, E. [European Organization for Nuclear Research (CERN), Geneva (Switzerland); Nosochkov, Y. M. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Cai, Y. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Wang, M. -H. [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-07-14

    Since quite some time, dynamic aperture studies have been undertaken with the aim of specifying the required field quality of the new magnets that will be installed in the LHC ring in the framework of the high-luminosity upgrade. In this paper the latest results concerning the specification work will be presented, taking into account both injection and collision energies and the field quality contribution from all the magnets in the newly designed interaction regions.

  7. Lattice boltzmann study on the contact angle and contact line dynamics of liquid-vapor interfaces.

    Science.gov (United States)

    Zhang, Junfeng; Kwok, Daniel Y

    2004-09-14

    The moving contact line problem of liquid-vapor interfaces was studied using a mean-field free-energy lattice Boltzmann method recently proposed [Phys. Rev. E 2004, 69, 032602]. We have examined the static and dynamic interfacial behaviors by means of the bubble and capillary wave tests and found that both the Laplace equation of capillarity and the dispersion relation were satisfied. Dynamic contact angles followed the general trend of contact line velocity observed experimentally and can be described by Blake's theory. The velocity fields near the interface were also obtained and are in good agreement with fluid mechanics and molecular dynamics studies. Our simulations demonstrated that incorporating interfacial effects into the lattice Boltzmann model can be a valuable and powerful alternative in interfacial studies.

  8. Spontaneous formation of dynamical patterns with fractal fronts in the cyclic lattice Lotka-Volterra model.

    Science.gov (United States)

    Provata, A; Tsekouras, G A

    2003-05-01

    Dynamical patterns, in the form of consecutive moving stripes or rings, are shown to develop spontaneously in the cyclic lattice Lotka-Volterra model, when realized on square lattice, at the reaction limited regime. Each stripe consists of different particles (species) and the borderlines between consecutive stripes are fractal. The interface width w between the different species scales as w(L,t) approximately L(alpha)f(t/L(z)), where L is the linear size of the interface, t is the time, and alpha and z are the static and dynamical critical exponents, respectively. The critical exponents were computed as alpha=0.49+/-0.03 and z=1.53+/-0.13 and the propagating fronts show dynamical characteristics similar to those of the Eden growth models.

  9. Spontaneous chiral-symmetry breaking of lattice QCD with massless dynamical quarks

    Institute of Scientific and Technical Information of China (English)

    LUO XiangQian

    2007-01-01

    One of the most challenging issues in QCD is the investigation of spontaneous chiral-symmetry breaking,which is characterized by the non-vanishing chiral condensate when the bare fermion mass is zero.In standard methods of the lattice gauge theory,one has to perform expensive simulations at multiple bare quark masses,and employ some modeled functions to extrapolate the data to the chiral limit.This paper applies the probability distribution function method to computing the chiral condensate in lattice QCD with massless dynamical quarks,without any ambiguous mass extrapolation.The results for staggered quarks indicate that this might be a promising and efficient method for investigating the spontaneous chiral-symmetry breaking in lattice QCD,which deserves further investigation.

  10. Spontaneous chiral-symmetry breaking of lattice QCD with massless dynamical quarks

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    One of the most challenging issues in QCD is the investigation of spontaneous chiral-symmetry breaking, which is characterized by the non-vanishing chiral condensate when the bare fermion mass is zero. In standard methods of the lattice gauge theory, one has to perform expensive simulations at multiple bare quark masses, and employ some modeled functions to extrapolate the data to the chiral limit. This paper applies the probability distribution function method to computing the chiral condensate in lattice QCD with massless dynamical quarks, without any ambiguous mass extrapolation. The results for staggered quarks indicate that this might be a promising and efficient method for investigating the spontaneous chiral-symmetry breaking in lattice QCD, which deserves further investigation.

  11. I=2 ππ scattering from fully-dynamical mixed-action lattice QCD

    Science.gov (United States)

    Beane, Silas R.; Bedaque, Paulo F.; Orginos, Kostas; Savage, Martin J.

    2006-03-01

    We compute the I=2 ππ scattering length at pion masses of mπ˜294, 348, and 484 MeV in fully-dynamical lattice QCD using Lüscher’s finite-volume method. The calculation is performed with domain-wall valence-quark propagators on asqtad-improved MILC configurations with staggered sea quarks at a single lattice spacing, b˜0.125fm. Chiral perturbation theory is used to perform the extrapolation of the scattering length from lattice quark masses down to the physical value, and we find mπa2=-0.0426±0.0006±0.0003±0.0018, in good agreement with experiment. The I=2 ππ scattering phase shift is calculated to be δ=-43±10±5° at |p|˜544MeV for mπ˜484MeV.

  12. Continuous time modelling of dynamical spatial lattice data observed at sparsely distributed times

    DEFF Research Database (Denmark)

    Rasmussen, Jakob Gulddahl; Møller, Jesper

    2007-01-01

    Summary. We consider statistical and computational aspects of simulation-based Bayesian inference for a spatial-temporal model based on a multivariate point process which is only observed at sparsely distributed times. The point processes are indexed by the sites of a spatial lattice, and they ex......Summary. We consider statistical and computational aspects of simulation-based Bayesian inference for a spatial-temporal model based on a multivariate point process which is only observed at sparsely distributed times. The point processes are indexed by the sites of a spatial lattice......, and they exhibit spatial interaction. For specificity we consider a particular dynamical spatial lattice data set which has previously been analysed by a discrete time model involving unknown normalizing constants. We discuss the advantages and disadvantages of using continuous time processes compared...

  13. Creating exotic condensates via quantum-phase-revival dynamics in engineered lattice potentials

    Energy Technology Data Exchange (ETDEWEB)

    Buchhold, Michael; Bissbort, Ulf; Hofstetter, Walter [Institut fuer Theoretische Physik, Johann Wolfgang Goethe-Universitaet, D-60438 Frankfurt/Main (Germany); Will, Sebastian [Fakultaet fuer Physik, Ludwig-Maximilians-Universitaet, D-80799 Muenchen (Germany); Max-Planck-Institut fuer Quantenoptik, D-85748 Garching (Germany)

    2011-08-15

    In the field of ultracold atoms in optical lattices a plethora of phenomena governed by the hopping energy J and the interaction energy U have been studied in recent years. However, the trapping potential typically present in these systems sets another energy scale and the effects of the corresponding time scale on the quantum dynamics have rarely been considered. Here we study the quantum collapse and revival of a lattice Bose-Einstein condensate (BEC) in an arbitrary spatial potential, focusing on the special case of harmonic confinement. Analyzing the time evolution of the single-particle density matrix, we show that the physics arising at the (temporally) recurrent quantum phase revivals is essentially captured by an effective single-particle theory. This opens the possibility of preparing exotic nonequilibrium condensate states with a large degree of freedom by engineering the underlying spatial lattice potential.

  14. Terahertz lattice dynamics of the potassium rare-earth binary molybdates

    Science.gov (United States)

    Poperezhai, S.; Gogoi, P.; Zubenko, N.; Kutko, K.; Kutko, V. I.; Kovalev, A. S.; Kamenskyi, D.

    2017-03-01

    We report a systematic study of low-energy lattice vibrations in the layered systems KY(MoO4)2, KDy(MoO4)2, KEr(MoO4)2, and KTm(MoO4)2. A layered crystal structure and low symmetry of the local environment of the rare-earth ion cause the appearance of vibrational and electronic excitations in Terahertz frequencies. The interaction between these excitations leads to sophisticated dynamical properties, including non-linear effects in paramagnetic resonance spectra. The THz study in magnetic field allows for the clear distinction between lattice vibrations and electronic excitations. We measured the THz transmission spectra and show that the low energy lattice vibrations in binary molybdates can be well described within the quasi-one-dimensional model. The developed model describes the measured far-infrared spectra, and results of our calculations agree with previous Raman and ultrasound studies.

  15. Theory of the lattice dynamics of model crystals containing screw dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Glass, N. E.

    1976-08-01

    A theoretical study of the lattice dynamics of a simple cubic model-crystal is made. The perturbation matrix of a single screw dislocation is determined and is used with the perfect lattice Green function to find four secular equations for the frequencies altered by the dislocation. The solutions yield, depending on the model parameters, up to four separate bands of optic localized-modes across the Brillouin zone. No shifts in the perfect lattice acoustical bands are found. The frequencies of the dislocation-induced localized modes are well separated from the frequencies of the perfect lattice modes and should present no difficulty in being distinguished experimentally. The Green function of the lattice containing many parallel screw dislocations is determined by following the method in use for point defects. With this imperfect-lattice Green function, the neutron cross-section for coherent one-phonon inelastic scattering by the dislocation localized-modes is obtained. Using model parameters corresponding to simple metals, the numerical evaluation yields cross-sections on the borderline of present capabilities for experimental detection and indicates the desirability of an experimental test-search. The most important parameter is found to be the ratio of the longitudinal (lambda) to the transverse (..mu..) force constants. As lambda:..mu.. increases, the localized-mode branches separate, the many-dislocation effects become noticeable, and the cross-section for inelastic scattering by the localized-modes rises. Crystals undergoing transverse mode softening, in which lambda:..mu.. grows as ..mu.. tends toward zero, may be useful in the experimental detection of dislocation-induced lattice modes.

  16. Light hadrons from lattice QCD with light (u,d), strange and charm dynamical quarks

    CERN Document Server

    Baron, Remi; Carbonell, Jaume; Deuzeman, Albert; Drach, Vincent; Farchioni, Federico; Gimenez, Vicent; Herdoiza, Gregorio; Jansen, Karl; McNeile, Craig; Michael, Chris; Montvay, Istvan; Palao, David; Pallante, Elisabetta; Pene, Olivier; Reker, Siebren; Urbach, Carsten; Wagner, Marc; Wenger, Urs

    2010-01-01

    We present results of lattice QCD simulations with mass-degenerate up and down and mass-split strange and charm (N_f = 2+1+1) dynamical quarks using Wilson twisted mass fermions at maximal twist. The tuning of the strange and charm quark masses is performed at two values of the lattice spacing a~0.078 fm and a~0.086 fm with lattice sizes ranging from L~1.9 fm to L~2.8 fm. We measure with high statistical precision the light pseudoscalar mass m_PS and decay constant f_PS in a range 270 < m_PS < 510 MeV and determine the low energy parameters f_0, l_3 and l_4 of SU(2) chiral perturbation theory. We use the two values of the lattice spacing, several lattice sizes as well as different values of the light, strange and charm quark masses to explore the systematic effects. A first study of discretisation effects in light-quark observables and a comparison to N_f=2 results are performed.

  17. Lattice dynamics during electronic sputtering of solid Ne

    DEFF Research Database (Denmark)

    Dutkiewicz, L.; Pedrys, R.; Schou, Jørgen

    1997-01-01

    Electronic sputtering of solid neon has been studied with molecular dynamics. The cavity formation around an excited atom and particle migration in the surface region, as well as the sputtering process have been studied. A single atomic exciton has been observed to produce a desorption of up...... to five excited or ground state atoms. The ejection from the surface is induced by excitons formed in five outermost monolayers of the solid. Energy and angular distributions of sputtered excited and ground state atoms have been calculated and are compared with experimental data....

  18. Hamiltonian dynamics of the two-dimensional lattice {phi}{sup 4} model

    Energy Technology Data Exchange (ETDEWEB)

    Caiani, Lando [Scuola Internazionale Superiore di Studi Avanzati (SISSA/ISAS), Trieste (Italy); Casetti, Lapo [Istituto Nazionale di Fisica della Materia (INFM), Unita di Ricerca del Politecnico di Torino, Dipartimento di Fisica, Politecnico di Torino, Turin (Italy); Pettini, Marco [Osservatorio Astrofisico di Arcetri, Florence (Italy)

    1998-04-17

    The Hamiltonian dynamics of the classical {phi}{sup 4} model on a two-dimensional square lattice is investigated by means of numerical simulations. The macroscopic observables are computed as time averages. The results clearly reveal the presence of the continuous phase transition at a finite energy density and are consistent both qualitatively and quantitatively with the predictions of equilibrium statistical mechanics. The Hamiltonian microscopic dynamics also exhibits critical slowing down close to the transition. Moreover, the relationship between chaos and the phase transition is considered, and interpreted in the light of a geometrization of dynamics. (author)

  19. NUCLEON STRUCTURE IN LATTICE QCD WITH DYNAMICAL DOMAIN--WALL FERMIONS QUARKS.

    Energy Technology Data Exchange (ETDEWEB)

    LIN H.-W.; OHTA, S.

    2006-10-02

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with 220 gauge configurations each. The lattice cutoff is a{sup -1} {approx} 1.7GeV and the spatial volume is about (1.9fm){sup 3}. Despite the small volume, the ratio of the isovector vector and axial charges g{sub A}/g{sub V} and that of structure function moments {sub u-d}/{sub {Delta}u-{Delta}d} are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is a{sup -1} {approx} 1.6GeV and the spatial volume is about (3.0fm){sup 3}. Even with preliminary statistics of 25-30 gauge configurations, the ratios g{sub A}/g{sub V} and {sub u-d}/{sub {Delta}u-{Delta}d} are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d{sub 1}, though yet to be renormalized, appears small in both sets.

  20. Sudden-quench dynamics of Bardeen-Cooper-Schrieffer states in deep optical lattices

    Science.gov (United States)

    Nuske, Marlon; Mathey, L.; Tiesinga, Eite

    2016-08-01

    We determine the exact dynamics of an initial Bardeen-Cooper-Schrieffer (BCS) state of ultracold atoms in a deep hexagonal optical lattice. The dynamical evolution is triggered by a quench of the lattice potential such that the interaction strength Uf is much larger than the hopping amplitude Jf. The quench initiates collective oscillations with frequency | Uf|/2 π in the momentum occupation numbers and imprints an oscillating phase with the same frequency on the BCS order parameter Δ . The oscillation frequency of Δ is not reproduced by treating the time evolution in mean-field theory. In our theory, the momentum noise (i.e., density-density) correlation functions oscillate at frequency | Uf|/2 π as well as at its second harmonic. For a very deep lattice, with zero tunneling energy, the oscillations of momentum occupation numbers are undamped. Nonzero tunneling after the quench leads to dephasing of the different momentum modes and a subsequent damping of the oscillations. The damping occurs even for a finite-temperature initial BCS state, but not for a noninteracting Fermi gas. Furthermore, damping is stronger for larger order parameter and may therefore be used as a signature of the BCS state. Finally, our theory shows that the noise correlation functions in a honeycomb lattice will develop strong anticorrelations near the Dirac point.

  1. Lattice Boltzmann model for collisionless electrostatic drift wave turbulence obeying Charney-Hasegawa-Mima dynamics

    CERN Document Server

    Held, M

    2015-01-01

    A lattice Boltzmann method (LBM) approach to the Charney-Hasegawa-Mima (CHM) model for adiabatic drift wave turbulence in magnetised plasmas, is implemented. The CHM-LBM model contains a barotropic equation of state for the potential, a force term including a cross-product analogous to the Coriolis force in quasigeostrophic models, and a density gradient source term. Expansion of the resulting lattice Boltzmann model equations leads to cold-ion fluid continuity and momentum equations, which resemble CHM dynamics under drift ordering. The resulting numerical solutions of standard test cases (monopole propagation, stable drift modes and decaying turbulence) are compared to results obtained by a conventional finite difference scheme that directly discretizes the CHM equation. The LB scheme resembles characteristic CHM dynamics apart from an additional shear in the density gradient direction. The occuring shear reduces with the drift ratio and is ascribed to the compressible limit of the underlying LBM.

  2. Refined estimate of $\\Lambda_{\\overline{\\rm MS}}$ in lattice QCD with a dynamical charm

    CERN Document Server

    Blossier, B; Brinet, M; De Soto, F; Du, X; Gravina, M; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J

    2011-01-01

    This paper is a preliminary report on the determination of $\\Lambda_{\\msbar}$ from lattice simulations with $2+1+1$ twisted-mass dynamical flavours {\\it via} the computation of the ghost-gluon coupling renormalized in the MOM Taylor scheme. We show this approach allows a very good control of the lattice artefacts and confirm the picture from previous works with quenched and $N_f=2$ twisted-mass field configurations which prove the necessity to include non-perturbative power corrections in the description of the running. We provide with an estimate of $\\Lambda_{\\msbar}$ in very good agreement with experimental results. To our knowledge it is the first calculation with a dynamical charm quark which makes the running up to $\\alpha_s(M_Z)$ much safer.

  3. Magnetic nanoparticles in fluid environment: combining molecular dynamics and Lattice-Boltzmann

    Science.gov (United States)

    Melenev, Petr

    2017-06-01

    Hydrodynamic interactions between magnetic nanoparticles suspended in the Newtonian liquid are accounted for using a combination of the lattice Boltzmann method and molecular dynamics simulations. Nanoparticle is modelled by the system of molecular dynamics material points (which form structure resembles raspberry) coupled to the lattice Boltzmann fluid. The hydrodynamic coupling between the colloids is studied by simulations of the thermo-induced rotational diffusion of two raspberry objects. It was found that for the considered range of model parameters the approaching of the raspberries leads to slight retard of the relaxation process. The presence of the weak magnetic dipolar interaction between the objects leads to modest decrease of the relaxation time and the extent of the acceleration of the diffusion is intensified along with magnetic forces.

  4. Piezoelectricity in two-dimensional materials: Comparative study between lattice dynamics and ab initio calculations

    Science.gov (United States)

    Michel, K. H.; ćakır, D.; Sevik, C.; Peeters, F. M.

    2017-03-01

    The elastic constant C11 and piezoelectric stress constant e1 ,11 of two-dimensional (2D) dielectric materials comprising h-BN, 2 H -MoS2 , and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.

  5. Study of acoustic bubble cluster dynamics using a lattice Boltzmann model

    Institute of Scientific and Technical Information of China (English)

    Mahdi Daemi; Mohammad Taeibi-Rahni; Hamidreza Massah

    2015-01-01

    Search for the development of a reliable mathematical model for understanding bubble dynamics behavior is an ongoing endeavor. A long list of complex phenomena underlies physics of this problem. In the past decades, the lattice Boltzmann (LB) method has emerged as a promising tool to address such complexities. In this regard, we have applied a 121-velocity multiphase lattice Boltzmann model (LBM) to an asymmetric cluster of bubbles in an acoustic field. A problem as a benchmark is studied to check the consistency and applicability of the model. The problem of interest is to study the deformation and coalescence phenomena in bubble cluster dynamics, and the screening effect on an acoustic multi-bubble medium. It has been observed that the LB model is able to simulate the combination of the three aforementioned phenomena for a bubble cluster as a whole and for every individual bubble in the cluster.

  6. NONLINEAR DYNAMICAL BIFURCATION AND CHAOTIC MOTION OF SHALLOW CONICAL LATTICE SHELL

    Institute of Scientific and Technical Information of China (English)

    WANG Xin-zhi; HAN Ming-jun; ZHAO Yan-ying; ZHAO Yong-gang

    2006-01-01

    The nonlinear dynamical equations of axle symmetry are established by the method of quasi-shells for three-dimensional shallow conical single-layer lattice shells. The compatible equations are given in geometrical nonlinear range. A nonlinear differential equation containing the second and the third order nonlinear items is derived under the boundary conditions of fixed and clamped edges by the method of Galerkin. The problem of bifurcation is discussed by solving the Floquet exponent. In order to study chaotic motion, the equations of free oscillation of a kind of nonlinear dynamics system are solved. Then an exact solution to nonlinear free oscillation of the shallow conical single-layer lattice shell is found as well. The critical conditions of chaotic motion are obtained by solving Melnikov functions, some phase planes are drawn by using digital simulation proving the existence of chaotic motion.

  7. Adiabatic bond charge model for lattice dynamics of ternary chalcopyrite semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Guerel, T.; Eryigit, R. [Department of Physics, Abant Izzet Baysal University, Bolu, 14280 (Turkey)

    2006-01-01

    The adiabatic bond charge model of Rustagi and Weber is extended to study lattice dynamical properties of ternary chalcopyrite semiconductors AgGaS{sub 2}, AgGaSe{sub 2}, CuInS{sub 2}, CuInSe{sub 2}, CuGaS{sub 2}, CuGaSe{sub 2}, CuAlS{sub 2} and CuAlSe{sub 2}. The new model calculations agree well with the results of Raman/IR and neutron measurements of Brillouin zone center phonon frequencies for both low and high frequency modes which was difficult for other phenomenological lattice dynamical models. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Inelastic neutron scattering and lattice dynamics of GaPO4

    Indian Academy of Sciences (India)

    R Mittal; S L Chaplot; A I Kolesnikov; C-K Loong; O D Jayakumar; S K Kulshreshtha

    2004-08-01

    We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO4. The measurements in low-cristobalite phase of GaPO4 are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0–160 meV. Semiempirical interatomic potential in GaPO4, previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO4.

  9. Stability and lattice dynamics of SiO2 cristobalite

    Science.gov (United States)

    Coh, Sinisa; Vanderbilt, David

    2008-03-01

    Among the phases of SiO2 are alpha and beta cristobalite. Despite early indications that the higher-temperature beta phase might be cubic (Fd3m), it is now accepted that it is in fact tetragonal (I42d), and that the experiments suggesting a cubic structure were averaging spatially or dynamically over tetragonal domains. Recently, Zhang and Scott (J. Phys. Cond.Matt. 19, 275201) suggested that the lower-temperature alpha phase, widely accepted to be tetragonal (P41212), might be an artifact in a similar way. With this motivation we investigate the energy landscape in the vicinity of cristobalite phases using first-principles calculations. We use the ABINIT implementation of density-functional theory in a plane-wave pseudopotential framework. We find that both the P41212 alpha and I42d beta phases are local minima, thus reinforcing that the identification of the alpha phase as belonging to the P41212 structure. We compute the frequencies of phonon modes at high-symmetry k-points in both structures and compare with experiment. We also identify a minimum-energy path connecting the alpha and beta phases through an intermediate orthorhombic phase (P212121), and find a surprisingly low barrier of ˜5,eV per formula unit. We note that a simple rigid-unit mode picture gives a good rough description of these energetics, and we map out the minimum-energy path in the space of rigid unit rotations in a physically insightful way.

  10. Simple Navier’s slip boundary condition for the non-Newtonian Lattice Boltzmann fluid dynamics solver

    DEFF Research Database (Denmark)

    Svec, Oldrich; Skoček, Jan

    2013-01-01

    The ability of the Lattice Boltzmann method, as the fluid dynamics solver, to properly simulate macroscopic Navier’s slip boundary condition is investigated. An approximate equation relating the Lattice Boltzmann variable slip boundary condition with the macroscopic Navier’s slip boundary condition...

  11. Lattice dynamics and spin-phonon interactions in multiferroic RMn2O5: Shell model calculations

    Science.gov (United States)

    Litvinchuk, A. P.

    2009-08-01

    The results of the shell model lattice dynamics calculations of multiferroic RMn2O5 materials (space group Pbam) are reported. Theoretical even-parity eigenmode frequencies are compared with those obtained experimentally in polarized Raman scattering experiments for R=Ho,Dy. Analysis of displacement patterns allows to identify vibrational modes which facilitate spin-phonon coupling by modulating the Mn-Mn exchange interaction and provides explanation of the observed anomalous temperature behavior of phonons.

  12. Dynamically adaptive Lattice Boltzmann simulation of shallow water flows with the Peano framework

    KAUST Repository

    Neumann, Philipp

    2015-09-01

    © 2014 Elsevier Inc. All rights reserved. We present a dynamically adaptive Lattice Boltzmann (LB) implementation for solving the shallow water equations (SWEs). Our implementation extends an existing LB component of the Peano framework. We revise the modular design with respect to the incorporation of new simulation aspects and LB models. The basic SWE-LB implementation is validated in different breaking dam scenarios. We further provide a numerical study on stability of the MRT collision operator used in our simulations.

  13. Nonlinear dynamics of wave packets in PT-symmetric optical lattices near the phase transition point

    CERN Document Server

    Nixon, Sean; Yang, Jianke

    2012-01-01

    Nonlinear dynamics of wave packets in PT-symmetric optical lattices near the phase-transition point are analytically studied. A nonlinear Klein-Gordon equation is derived for the envelope of these wave packets. A variety of novel phenomena known to exist in this envelope equation are shown to also exist in the full equation including wave blowup, periodic bound states and solitary wave solutions.

  14. Poissonian reducibility and thermal scaling within the lattice gas model and molecular dynamics model

    OpenAIRE

    Ma, Y.G.

    2000-01-01

    The emission of clusters in the nuclear disassembly is investigated within the framework of isospin dependent lattice gas model and classical molecular dynamics model. As observed in the recent experimental data, it is found that the emission of individual cluster is poissonian and thermal scaling is observed in the linear Arrhenius plots made from the average multiplicity of each cluster. The mass, isotope and charge dependent "emission barriers" are extracted from the slopes of the Arrheniu...

  15. Lattice Dynamics of Potassium-Doped Single-Walled Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    XIAO Yang; YAN Xiao-Hong; CAO Jue-Xian; MAO Yu-Liang; DENG Yu-Xiang; DING Jian-Wen

    2004-01-01

    @@ We calculate the vibrational properties of potassium-doped single-walled carbon nanotubes within lattice dynamical theory. The results show that the frequency of high-frequency Raman mode E2g for K5C40 downshifts to 1553cm-1, which is in agreement with the value for highly doped samples with effective composition KCs.Moreover, the specific heat curves have a turnover at 22 K, originating from the saturation of K atoms vibrational modes at low energy.

  16. Lattice dynamics of wurtzite CdS: Neutron scattering and ab-initio calculations

    Science.gov (United States)

    Debernardi, A.; Pyka, N. M.; Göbel, A.; Ruf, T.; Lauck, R.; Kramp, S.; Cardona, M.

    1997-08-01

    We have measured the phonon dispersion of wurtzite CdS by inelastic neutron scattering in a single crystal made from the nonabsorbing isotope 114Cd. One of the two silent B 1-modes occurs at 3.96 THz ( k = 0 ). It is significantly lower and less dispersive than so far assumed. Previous semiempirical lattice dynamical models need to be reanalyzed. However, the observed dispersion branches compare favorably with an ab-initio calculation.

  17. Lattice dynamics of proton conductor SrZrO{sub 3} in orthorhombic phase

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Anupam Deep, E-mail: dr.anupamdeep@yahoo.com [Sant Baba Bhag Singh Institute of Engineering and Technology, Padhiana, Jalandhar (Punjab)-144030 (India); Sinha, M. M., E-mail: dr.anupamdeep@yahoo.com [Department of Physics, Sant Longowal Institute of Engineering and Technology, Longowal, Sangrur (Punjab) - 148106 (India)

    2014-04-24

    In the this paper, we are presenting the results of our theoretical investigation on the zone centre phonon frequencies and phonon dispersion relation of SrZrO{sub 3} in its orthorhombic phase by using lattice dynamical simulation method based on short range force constant model to understand the role of phonon in this system. The calculations involves interatomic force constants upto third neighbour. The calculated zone centre phonon frequencies in Raman mode, agrees well with available existing results.

  18. Dynamic phase transitions and dynamic phase diagrams of the Ising model on the Shastry-Sutherland lattice

    Energy Technology Data Exchange (ETDEWEB)

    Deviren, Şeyma Akkaya, E-mail: sadeviren@nevsehir.edu.tr [Department of Science Education, Education Faculty, Nevsehir Hacı Bektaş Veli University, 50300 Nevşehir (Turkey); Deviren, Bayram [Department of Physics, Nevsehir Hacı Bektaş Veli University, 50300 Nevsehir (Turkey)

    2016-03-15

    The dynamic phase transitions and dynamic phase diagrams are studied, within a mean-field approach, in the kinetic Ising model on the Shastry-Sutherland lattice under the presence of a time varying (sinusoidal) magnetic field by using the Glauber-type stochastic dynamics. The time-dependence behavior of order parameters and the behavior of average order parameters in a period, which is also called the dynamic order parameters, as a function of temperature, are investigated. Temperature dependence of the dynamic magnetizations, hysteresis loop areas and correlations are investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions as well as to obtain the dynamic phase transition temperatures. We present the dynamic phase diagrams in the magnetic field amplitude and temperature plane. The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena. The phase diagrams also contain paramagnetic (P), Néel (N), Collinear (C) phases, two coexistence or mixed regions, (N+C) and (N+P), which strongly depend on interaction parameters. - Highlights: • Dynamic magnetization properties of spin-1/2 Ising model on SSL are investigated. • Dynamic magnetization, hysteresis loop area, and correlation have been calculated. • The dynamic phase diagrams are constructed in (T/|J|, h/|J|) plane. • The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena.

  19. Molecular dynamics simulation of nanochannel flows with effects of wall lattice-fluid interactions.

    Science.gov (United States)

    Soong, C Y; Yen, T H; Tzeng, P Y

    2007-09-01

    In the present paper, molecular dynamics simulations are performed to explore the effects of wall lattice-fluid interactions on the hydrodynamic characteristics in nanochannels. Couette and Poiseuille flows of liquid argon with channel walls of face-centered cubic (fcc) lattice structure are employed as the model configurations. Truncated and shifted Lennard-Jones (LJ) 12-6 potentials for evaluations of fluid-fluid and wall-fluid interactions, and a nonlinear spring potential for wall-wall interaction, are used as interatomistic or molecular models. The hydrodynamics at various flow orientation angles with respect to channel walls of lattice planes (111), (100), and (110) are explored. The present work discloses that the effects of key parameters, such as wall density, lattice plane, flow orientation, and LJ interaction energy, have a very significant impact on the nanochannel flow characteristics. The related interfacial phenomena and the underlying physical mechanisms are explored and interpreted. These results are significant in the understanding of nanoscale hydrodynamics, as well as in various applications where an accurate nanoscale flow rate control is necessary.

  20. Qualitative and quantitative analysis of stability and instability dynamics of positive lattice solitons.

    Science.gov (United States)

    Sivan, Y; Fibich, G; Ilan, B; Weinstein, M I

    2008-10-01

    We present a unified approach for qualitative and quantitative analysis of stability and instability dynamics of positive bright solitons in multidimensional focusing nonlinear media with a potential (lattice), which can be periodic, periodic with defects, quasiperiodic, single waveguide, etc. We show that when the soliton is unstable, the type of instability dynamic that develops depends on which of two stability conditions is violated. Specifically, violation of the slope condition leads to a focusing instability, whereas violation of the spectral condition leads to a drift instability. We also present a quantitative approach that allows one to predict the stability and instability strength.

  1. Equilibration Dynamics of Strongly Interacting Bosons in 2D Lattices with Disorder

    Science.gov (United States)

    Yan, Mi; Hui, Hoi-Yin; Rigol, Marcos; Scarola, V. W.

    2017-08-01

    Motivated by recent optical lattice experiments [J.-y. Choi et al., Science 352, 1547 (2016), 10.1126/science.aaf8834], we study the dynamics of strongly interacting bosons in the presence of disorder in two dimensions. We show that Gutzwiller mean-field theory (GMFT) captures the main experimental observations, which are a result of the competition between disorder and interactions. Our findings highlight the difficulty in distinguishing glassy dynamics, which can be captured by GMFT, and many-body localization, which cannot be captured by GMFT, and indicate the need for further experimental studies of this system.

  2. Damage spreading on the 3-12 lattice with competing Glauber and Kawasaki dynamics

    Indian Academy of Sciences (India)

    Z Z Guo; Xiao-Wei Wu; Chun-An Wang

    2006-06-01

    The damage spreading of the Ising model on the 3-12 lattice with competing Glauber and Kawasaki dynamics is studied. The difference between the two kinds of nearest-neighboring spin interactions (interaction between two 12-gons, or interaction between a 12-gon and a triangle) are considered in the Hamiltonian. It is shown that the ratio of the interaction strength between the two kinds of interactions plays an important role in determining the critical temperature d of phase transition from frozen to chaotic. Two methods are used to introduce the bond dilution on the Ising model on the 3-12 lattice: regular and random. The maximum of the average damage spreading $\\langle D \\rangle_{\\text{max}}$ can approach values lower than 0.5 in both cases and the reason can be attributed to the `survivors' among the spins. We have also, for the first time, presented the phase diagram of the mixed G–K dynamics in the 3-12 lattice which shows what happens when going from pure Glauber to pure Kawasaki.

  3. The Study of Shock Waves and Laser Excited Lattice Dynamics using Ultrafast X-ray Diffraction

    Science.gov (United States)

    Funk, David J.; Hur, N.; Wark, J.

    2005-07-01

    We have studied the picosecond lattice dynamics of optically pumped hexagonal manganite LuMnO3 using ultrafast x-ray diffraction. The results show a shift and broadening of the diffraction curve due to the stimulated lattice expansion. To understand the transient response of the lattice, the measured time- and angle-resolved diffraction curves are compared with a theoretical calculation based on dynamical diffraction theory modified for the hexagonal crystal structure of LuMnO3. Our simulations reveal that a large coupling coefficient between the a-b plane and the c-axis (c13) is required to the data. We compare this result to our previous coherent phonon studies of LuMnO3 using optical pump-probe spectroscopy. We have also performed preliminary experiments of shock waves traversing thin (approximately one micron) metal single-crystals, characterizing the shock wave using ultrafast spatial interferometry and with ultrafast x-ray diffraction. A summary of our current results will be presented.

  4. Optically induced lattice dynamics probed with ultrafast x-ray diffraction

    Science.gov (United States)

    Lee, H. J.; Workman, J.; Wark, J. S.; Averitt, R. D.; Taylor, A. J.; Roberts, J.; McCulloch, Q.; Hof, D. E.; Hur, N.; Cheong, S.-W.; Funk, D. J.

    2008-04-01

    We have studied the picosecond lattice dynamics of optically pumped hexagonal LuMnO3 by using ultrafast x-ray diffraction. The results show a shift and broadening of the diffraction curve due to the stimulated lattice expansion. To understand the transient response of the lattice, the measured time- and angle-resolved diffraction curves are compared to a theoretical calculation based on the dynamical diffraction theory of coherent phonon propagation modified for the hexagonal crystal structure of LuMnO3 . Our simulations reveal that a large coupling coefficient (c13) between the a-b plane and the c axis is required to fit the data. Though we interpret the transient response within the framework of thermal coherent phonons, we do not exclude the possibility of strong nonthermal coupling of the electronic excitation to the atomic framework. We compare this result to our previous coherent phonon studies of LuMnO3 in which we used optical pump-probe spectroscopy.

  5. Stochastic lattice gas model describing the dynamics of the SIRS epidemic process

    Science.gov (United States)

    de Souza, David R.; Tomé, Tânia

    2010-03-01

    We study a stochastic process describing the onset of spreading dynamics of an epidemic in a population composed of individuals of three classes: susceptible (S), infected (I), and recovered (R). The stochastic process is defined by local rules and involves the following cyclic process: S → I → R → S (SIRS). The open process S → I → R (SIR) is studied as a particular case of the SIRS process. The epidemic process is analyzed at different levels of description: by a stochastic lattice gas model and by a birth and death process. By means of Monte Carlo simulations and dynamical mean-field approximations we show that the SIRS stochastic lattice gas model exhibit a line of critical points separating the two phases: an absorbing phase where the lattice is completely full of S individuals and an active phase where S, I and R individuals coexist, which may or may not present population cycles. The critical line, that corresponds to the onset of epidemic spreading, is shown to belong in the directed percolation universality class. By considering the birth and death process we analyze the role of noise in stabilizing the oscillations.

  6. On structural and lattice dynamic stability of LaF{sub 3} under high pressure: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Joshi, K. D.; Gupta, Satish C. [Applied Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2015-06-24

    Structural and lattice dynamical stability of the LaF3 has been analyzed as a function of hydrostatic compression through first principle electronic band structure calculations. The comparison of enthalpies of various plausible structures calculated at various pressures suggests a phase transition from ambient condition tysonite structure (space group P-3c1) to a primitive orthorhombic structure (space group Pmmn) at a pressure of ∼19.5 GPa, in line with the experimental value of 16 GPa. Further, it is predicted that this phase will remain stable up to 100 GPa (the maximum pressure up to which calculations have been performed in the present work). The theoretically determined equation of state displays a good agreement with experimental data. Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state and compared with the available experimental data. Our lattice dynamic calculations correctly demonstrate that at zero pressure the tysonite structure is lattice dynamically stable whereas the Pmmn structure is unstable lattice dynamically. Further, at transition pressure the theoretically calculated phonon spectra clearly show that the Pmmn phase emerges as lattice dynamically stable phase whereas the tysonite structure becomes unstable dynamically, supporting our static lattice calculations.

  7. On structural and lattice dynamic stability of LaF3 under high pressure: A first principle study

    Science.gov (United States)

    Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

    2015-06-01

    Structural and lattice dynamical stability of the LaF3 has been analyzed as a function of hydrostatic compression through first principle electronic band structure calculations. The comparison of enthalpies of various plausible structures calculated at various pressures suggests a phase transition from ambient condition tysonite structure (space group P-3c1) to a primitive orthorhombic structure (space group Pmmn) at a pressure of ˜19.5 GPa, in line with the experimental value of 16 GPa. Further, it is predicted that this phase will remain stable up to 100 GPa (the maximum pressure up to which calculations have been performed in the present work). The theoretically determined equation of state displays a good agreement with experimental data. Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state and compared with the available experimental data. Our lattice dynamic calculations correctly demonstrate that at zero pressure the tysonite structure is lattice dynamically stable whereas the Pmmn structure is unstable lattice dynamically. Further, at transition pressure the theoretically calculated phonon spectra clearly show that the Pmmn phase emerges as lattice dynamically stable phase whereas the tysonite structure becomes unstable dynamically, supporting our static lattice calculations.

  8. Quantum Critical Dynamics of Bose-Einstein Condensates in a Shaken Optical Lattice

    Science.gov (United States)

    Clark, Logan W.; Feng, Lei; Ha, Li-Chung; Chin, Cheng

    2016-05-01

    From condensed matter to cosmology, systems which cross a continuous, symmetry-breaking phase transition are expected to generate topological defects whose density scales universally with the rate at which the phase transition is crossed. We experimentally test the application of this universal Kibble-Zurek scaling prediction to quantum phase transitions by studying ultracold bosons in a shaken optical lattice. When the lattice shaking amplitude crosses a critical threshold, an ordinary Bose condensate transitions to an effectively ferromagnetic pseudo-spinor condensate with discrete, magnetized regions separated by domain walls. We appraise the dynamic scaling laws for both the time at which the domain structure forms and the typical size of the domains by varying the quench rate across the transition. We explore the regime in which the universal prediction applies, as well as potential deviations at extreme quench rates.

  9. I=2 pi-pi Scattering from Fully-Dynamical Mixed-Action Lattice QCD

    CERN Document Server

    Beane, S R; Orginos, K; Savage, M J; Beane, Silas R.; Bedaque, Paulo F.; Orginos, Kostas; Savage, Martin J.

    2006-01-01

    We compute the I=2 pi-pi scattering length at pion masses of m_pi= 294, 348 and 484 MeV in fully-dynamical lattice QCD using Luscher's finite-volume method. The calculation is performed with domain-wall valence-quark propagators on asqtad-improved MILC configurations with staggered sea quarks. Chiral perturbation theory is used to perform the extrapolation of the scattering length from lattice quark masses down to the physical value, and we find m_pi a_2 = -0.0426 +- 0.0006 +- 0.0003 +- 0.0018, in good agreement with experiment. The I=2 pi-pi scattering phase shift is calculated to be delta ~ -43 +- 10 +- 5 degrees at |p| ~ 544 MeV for m_pi ~ 484 MeV.

  10. Universal threshold for the dynamical behavior of lattice systems with long-range interactions.

    Science.gov (United States)

    Bachelard, Romain; Kastner, Michael

    2013-04-26

    Dynamical properties of lattice systems with long-range pair interactions, decaying like 1/r(α) with the distance r, are investigated, in particular the time scales governing the relaxation to equilibrium. Upon varying the interaction range α, we find evidence for the existence of a threshold at α=d/2, dependent on the spatial dimension d, at which the relaxation behavior changes qualitatively and the corresponding scaling exponents switch to a different regime. Based on analytical as well as numerical observations in systems of vastly differing nature, ranging from quantum to classical, from ferromagnetic to antiferromagnetic, and including a variety of lattice structures, we conjecture this threshold and some of its characteristic properties to be universal.

  11. Infrared spectroscopic study on lattice dynamics in CaFeO3

    Science.gov (United States)

    Zhang, C. X.; Xia, H. L.; Liu, H.; Dai, Y. M.; Xu, B.; Yang, R.; Qiu, Z. Y.; Sui, Q. T.; Long, Y. W.; Meng, S.; Qiu, X. G.

    2017-02-01

    The change of the lattice dynamics upon the charge disproportionation (CD) transition has been investigated for the CaFeO3 crystal by measuring its infrared optical spectra. Across the CD transition, CaFeO3 undergoes a metal-insulator transition, and it is found that below TC D≈ 290 K the low-frequency optical conductivity gradually decreases to a rather low value and is dominated by a series of infrared-active phonons. Intriguingly, accompanied by the CD transition, two prominent phonon modes at ˜243 and ˜559 cm-1associated with the vibrations of Fe-O bonds show obvious redshift and asymmetric line shapes characterized by a Fano profile, suggesting a strong electron-phonon coupling. This coupling behavior reveals an intimate relationship between charge and lattice in the CD transition of CaFeO3.

  12. Off-momentum dynamic aperture for lattices in the RHIC heavy ion runs

    Energy Technology Data Exchange (ETDEWEB)

    Luo Y.; Bai, M.; Blaskiewicz, M.; Gu, X.; Fischer, W.; Marusic, A.; Roser, T.; Tepikian, S.; Zhang, S.

    2012-05-20

    To reduce transverse emittance growth rates from intrabeam scattering in the RHIC heavy ion runs, a lattice with an increased phase advance in the arc FODO cells was adopted in 2008-2011. During these runs, a large beam loss due to limited off-momentum dynamic aperture was observed during longitudinal RF re-bucketing and with transverse cooling. Based on the beam loss observations in the previous ion runs and the calculated off-momentum apertures, we decided to adopt the lattice used before 2008 for the 2012 U-U and Cu-Au runs. The observed beam decay and the measured momentum aperture in the 2012 U-U run are presented.

  13. Experiments using least square lattice filters for the identification of structural dynamics

    Science.gov (United States)

    Sundararajan, N.; Montgomery, R. C.

    1983-01-01

    An approach for identifying the dynamics of large space structures is applied to a free-free beam. In this approach the system's order is determined on-line, along with mode shapes, using recursive lattice filters which provide a least square estimate of the measurement data. The mode shapes determined are orthonormal in the space of the measurements and, hence, are not the natural modes of the structure. To determine the natural modes of the structure, a method based on the fast Fourier transform is used on the outputs of the lattice filter. These natural modes are used to obtain the modal amplitude time series which provides the input data for an output error parameter identification scheme that identifies the ARMA parameters of the difference equation model of the modes. the approach is applied to both simulated and experimental data.

  14. Identification of the dynamics of a two-dimensional grid structure using least square lattice filters

    Science.gov (United States)

    Montgomery, R. C.; Sundararajan, N.

    1984-01-01

    The basic theory of least square lattice filters and their use in identification of structural dynamics systems is summarized. Thereafter, this theory is applied to a two-dimensional grid structure made of overlapping bars. Previously, this theory has been applied to an integral beam. System identification results are presented for both simulated and experimental tests and they are compared with those predicted using finite element modelling. The lattice filtering approach works well for simulated data based on finite element modelling. However, considerable discrepancy exists between estimates obtained from experimental data and the finite element analysis. It is believed that this discrepancy is the result of inadequacies in the finite element modelling to represent the damped motion of the laboratory apparatus.

  15. Atom dynamics in optical lattices: Time-dependent simulation and decoherence suppression

    Science.gov (United States)

    de Rinaldis, Sergio; Lidar, Daniel A.

    2004-03-01

    We develop a model to simulate the dynamics of atoms trapped in an optical lattice with gravity in the presence of natural decoherence. The latter, measured by quantum process tomography, is dominated by pure dephasing. The wavefunction is represented on a grid and the time dependent evolution operator is expanded in Chebychev polynomials according to the (t,t') method (*), while a fictitious environment is introduced that simulates the observed dephasing. The control field consists in raising or lowering the potential wells of the atoms and modifying the phase of the laser fields (that results in a translation of the lattice). As an example relevant for quantum information processing, we simulate the effect of bang-bang pulses designed to suppress decoherence. (*) Ref. U.Peskin, R. Kosloff, N. Moiseyev, J. Chem. Phys. 8849 (1994)

  16. Quantum many-body dynamics of ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Kessler, Stefan

    2014-04-15

    Ultracold atoms can be trapped in periodic intensity patterns of light created by counterpropagating laser beams, so-called optical lattices. In contrast to its natural counterpart, electrons in a solid state crystal, this man-made setup is very clean and highly isolated from environmental degrees of freedom. Moreover, to a large extent, the experimenter has dynamical control over the relevant system parameters: the interaction between atoms, the tunneling amplitude between lattice sites, and even the dimensionality of the lattice. These advantages render this system a unique platform for the simulation of quantum many-body dynamics for various lattice Hamiltonians as has been demonstrated in several experiments by now. The most significant step in recent times has arguably been the introduction of single-site detection of individual atoms in optical lattices. This technique, based on fluorescence microscopy, opens a new doorway for the study of quantum many-body states: the detection of the microscopic atom configuration. In this thesis, we theoretically explore the dynamics of ultracold atoms in optical lattices for various setups realized in present-day experiments. Our main focus lies on aspects that become experimentally accessible by (realistic extensions of) the novel single-site measurement technique. The first part deals with the expansion of initially confined atoms in a homogeneous lattice, which is one way to create atomic motion in experiments. We analyze the buildup of spatial correlations during the expansion of a finitely extended band insulating state in one dimension. The numerical simulation reveals the creation of remote spin-entangled fermions in the strongly interacting regime. We discuss the experimental observation of such spin-entangled pairs by means of a single-site measurement. Furthermore, we suggest studying the impact of observations on the expansion dynamics for the extreme case of a projective measurement in the spatial occupation

  17. Dynamic stability and manipulation of bright matter-wave solitons by optical lattices in Bose-Einstein condensates

    Institute of Scientific and Technical Information of China (English)

    Song Chang-Sheng; Li Jing; Zong Feng-De

    2012-01-01

    An extended variation approach to describing the dynamic evolution of self-attractive Bose-Einstein condensates is developed.We consider bright matter-wave solitons in the presence of a parabolic magnetic potential and a timespace periodic optical lattice.The dynamics of condensates is shown to be well approximated by four coupled nonlinear differential equations.A noteworthy feature is that the extended variation approach gives a critical strength ratio to support multiple stable lattice sites for the condensate.We further examine the existence of the solitons and their stabilities at the multiple stable lattice sites. In this case,the analytical predictions of Bose-Einstein condensates variational dynamics are found to be in good agreement with numerical simulations.We then find a stable region for successful manipulating matter-wave solitons without collapse,which are dragged from an initial stationary to a prescribed position by a moving periodic optical lattice.

  18. Large-Eddy Simulations of turbulent flows with lattice Boltzmann dynamics and dynamical system sub-grid models

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In this paper, two sub-grid scale (SGS) models are introduced into the Lattice Boltzmann Method (LBM), i.e., the dynamics SGS model and the dynamical system SGS model, and applied to numerically solving three-dimensional high Re turbulent cavity flows. Results are compared with those obtained from the Smagorinsky model and direct numerical simulation for the same cases. It is shown that the method with LBM dynamics SGS model has advantages of fast computation speed, suitable to simulate high Re turbulent flows. In addition, it can capture detailed fine structures of turbulent flow fields. The method with LBM dynamical system SGS model dose not contain any adjustable parameters, and can be used in simulations of various complicated turbulent flows to obtain correct information of sub-grid flow field, such as the backscatter of energy transportation between large and small scales. A new average method of eliminating the inherent unphysical oscillation of LBM is also given in the paper.

  19. Evaluating the dynamic aperture evaluation for the new RHIC 250 GeV polarized proton lattice

    Energy Technology Data Exchange (ETDEWEB)

    Gu, X.; Luo, Y.; Fischer, W.; Huang, H.; Tepikian, S.

    2011-03-28

    To increase luminosity in the Relativistic Heavy Ion Collider's (RHIC's) polarized proton 250 GeV operations, we are considering reducing {beta}* to 0.65 m at the interaction points (IPs), and increasing bunch intensity. The new working point near the 2/3 integer will used on the ramp to preserve polarization. In addition, we plan to adjust the betatron-phase advances between IP6 and IP8 to (k+1/2)*{pi} so to lower the dynamic beta-beat from the beam-beam interaction. The effects of all these changes will impact the dynamic aperture, and hence, it must be evaluated carefully. In this article, we present the results of tracking the dynamic aperture with the proposed lattices.

  20. Facilitation Dynamics and Localization Phenomena in Rydberg Lattice Gases with Position Disorder

    Science.gov (United States)

    Marcuzzi, Matteo; Minář, Jiří; Barredo, Daniel; de Léséleuc, Sylvain; Labuhn, Henning; Lahaye, Thierry; Browaeys, Antoine; Levi, Emanuele; Lesanovsky, Igor

    2017-02-01

    We explore the dynamics of Rydberg excitations in an optical tweezer array under antiblockade (or facilitation) conditions. Because of the finite temperature the atomic positions are randomly spread, an effect that leads to quenched correlated disorder in the interatomic interaction strengths. This drastically affects the facilitation dynamics as we demonstrate experimentally on the elementary example of two atoms. To shed light on the role of disorder in a many-body setting we show that here the dynamics is governed by an Anderson-Fock model, i.e., an Anderson model formulated on a lattice with sites corresponding to many-body Fock states. We first consider a one-dimensional atom chain in a limit that is described by a one-dimensional Anderson-Fock model with disorder on every other site, featuring both localized and delocalized states. We then illustrate the effect of disorder experimentally in a situation in which the system maps on a two-dimensional Anderson-Fock model on a trimmed square lattice. We observe a clear suppression of excitation propagation, which we ascribe to the localization of the many-body wave functions in Hilbert space.

  1. Quantum Diffusion on a Dynamically Disordered and Harmonically Driven Lattice with Static Bias:

    Science.gov (United States)

    Singh, Navinder; Kumar, N.

    We revisit the problem of quantum diffusion of a particle moving on a lattice with dynamical disorder. Decoherence, essential for the diffusive motion, is introduced via a set of Lindblad operators, known to guarantee per se the positivity, Hermiticity and the trace-class nature of the reduced density matrix, are derived and solved analytically for several transport quantities of interest. For the special Hermitian choice of the Lindblad operators projected onto the lattice sites, we recover several known results, obtained by others, e.g. through the stochastic Liouville equation using phenomenological damping terms for the off-diagonal density-matrix elements. An interesting result that we obtained is for the case of a 1D lattice with static potential bias and a time-harmonic modulation (ac drive) of its transition-matrix element, where the diffusion coefficient shows an oscillatory behavior as function of the drive amplitude and frequency — clearly, a Wannier-Stark ladder signature. The question of dissipation is also briefly discussed.

  2. Generalized Courant-Snyder theory for charged-particle dynamics in general focusing lattices.

    Science.gov (United States)

    Qin, Hong; Davidson, Ronald C; Chung, Moses; Burby, Joshua W

    2013-09-06

    The Courant-Snyder (CS) theory for one degree of freedom is generalized to the case of coupled transverse dynamics in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D sympletic rotation. The envelope equation, the transfer matrix, and the CS invariant of the original CS theory all have their counterparts, with remarkably similar expressions, in the generalized theory.

  3. Guest-Host Interaction Study in Clathrate Hydrates Using Lattice Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    Maofeng Jing; Shunle Dong

    2005-01-01

    Lattice dynamics simulation of several gas hydrates (helium, argon, and methane) with different occupancy rates has been performed using TIP3P potential model. Results show that the coupling between the guest and host is not simple as depicted by the conventional viewpoints. For clathrate hydrate enclosing small guest, the small cages are dominantly responsible for the thermodynamic stability of clathrate hydrates. And the spectrum of methane hydrate is studied compared with argon hydrate,then as a result, shrink effect from positive hydrogen shell is proposed.

  4. Effect of three-body forces on the lattice dynamics of noble metals

    Indian Academy of Sciences (India)

    P R Vyas; C V Pandya; T C Pandya; V B Gohel

    2001-04-01

    A simple method to generate an effective electron–ion interaction pseudopotential from the energy wave number characteristic obtained by first principles calculations has been suggested. This effective potential has been used, in third order perturbation, to study the effect of three-body forces on the lattice dynamics of noble metals. It is found that three-body forces, in these metals, do play an important role. The inclusion of such three-body forces appreciably improves the agreement between the experimental and theoretical phonon dispersion curves.

  5. Dynamic Reliability Evaluation of Double-Layer Cylindrical Latticed Shell under Multi-Support Excitations

    Institute of Scientific and Technical Information of China (English)

    柳春光; 李会军

    2010-01-01

    To overcome the excessive computational cost and/or bad accuracy of traditional approaches,the probabilistic density evolution method(PDEM) is introduced.The dynamic reliability of a double-layer cylindrical latticed shell is evaluated by applying PDEM and Monte Carlo Method(MCM) respectively,and four apparent wave velocities(100 m/s,500 m/s,800 m/s and 1 200 m/s) and five thresholds(0.1 m,0.2 m,0.3 m,0.4 m and 0.5 m) are taken into consideration.Only the difference between threshold and maximal deformation...

  6. Size Effect of Lattice Thermal Conductivity Across Nanoscale Thin Films by Molecular Dynamics Simulations

    Institute of Scientific and Technical Information of China (English)

    FENG Xiao-Li; LI Zhi-Xin; GUO Zeng-Yuan

    2001-01-01

    Thermal conductivity in the normal direction of ultra-thin dielectric films is predicted by molecular dynamics calculations for argon crystal. For film thicknesses of about 2-10nm within which real measurements cannot yet be implemented, the size dependence of lattice thermal conductivity is captured and a remarkable thermal conductivity drop is found as compared with bulk experimental data. This size effect demonstrates that phonon-boundary scattering in thin films may also be very significant at high temperatures even above the Debye temperature. The influence of different potential models is examined according to the comparison between results from the Lennard-Jones potential and a soft-sphere potential.

  7. Renormalisation constants of quark bilinears in lattice QCD with four dynamical Wilson quarks

    CERN Document Server

    Blossier, B; Carrasco, N; Dimopoulos, P; Du, X; Frezzotti, R; Gimenez, V; Herdoiza, G; Jansen, K; Lubicz, V; Palao, D; Pallante, E; Pene, O; Petrov, K; Reker, S; Rossi, G C; Sanfilippo, F; Scorzato, L; Simula, S; Urbach, C

    2011-01-01

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalisation constants in a mass-independent scheme for the action with Iwasaki glue and four dynamical Wilson quarks employed by ETMC. Our project requires dedicated gauge ensembles with four degenerate sea quark flavours at three lattice spacings and at several values of the standard and twisted quark mass parameters. The RI-MOM renormalisation constants are obtained from appropriate O(a) improved estimators extrapolated to the chiral limit.

  8. Factorization of the hypergeometric-type difference equation on non-uniform lattices: dynamical algebra

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Nodarse, R [Departamento de Analisis Matematico, Universidad de Sevilla, Apdo. 1160, E-41080 Sevilla (Spain); Atakishiyev, N M [Instituto de Matematicas, UNAM, Apartado Postal 273-3, CP 62210 Cuernavaca, Morelos, Mexico (Germany); Costas-Santos, R S [Departamento de Matematicas, EPS, Universidad Carlos III de Madrid, Ave. Universidad 30, E-28911, Leganes, Madrid (Spain)

    2005-01-07

    We argue that one can factorize the difference equation of hypergeometric type on non-uniform lattices in the general case. It is shown that in the most cases of q-linear spectrum of the eigenvalues, this directly leads to the dynamical symmetry algebra su{sub q}(1, 1), whose generators are explicitly constructed in terms of the difference operators, obtained in the process of factorization. Thus all models with the q-linear spectrum (some of them, but not all, previously considered in a number of publications) can be treated in a unified form.

  9. Lattice dynamics study of low energy guest-host coupling in clathrate hydrate

    Institute of Scientific and Technical Information of China (English)

    Yang Yue-Hai; Dong Shun-Le; Wang Lin

    2008-01-01

    Our lattice dynamics simulation of Xe-hydrate with four-site TIP4P oxygen-shell model can accurately reproduce each peak position in the inelastic incoherent neutron scattering spectrum at the acoustic band (below 15 meV) and yield correct relative intensity.Based on the results,the uncertain profile at ~6 meV is assigned to anharmonic guest modes coupled strongly to small cages.Blue shift is proposed in phonon dispersion sheet in the case of anticrossing and found to be an evident signal for guest-host coupling that explains the anomalous thermal conductivity of clathrate hydrate.

  10. Lattice dynamics of La 2CuO 4 and YBa 2Cu 3O 7

    Science.gov (United States)

    Kimura, Shunji; Sota, Takayuki; Suzuki, Katsuo

    1990-08-01

    We report lattice dynamics calculations of La 2CuO 4 and YBa 2Cu 3O 7 where the mode assignment is fully performed. It is found that frequencies of the in-plane bond streching 0 vibration mode phonons are much higher than those of the bond bending 0 vibration mode phonons in La 2CuO 4 while they are close in YBa 2Cu 3O 7. The bond streching mode phonons and the bond bending mode phonons can couple to electrons near E F in YBa 2Cu 3O 7 but the latter can not in La 2CuO 4.

  11. Metal Atom Dynamics and Spin-Lattice Relaxation in Multilayer Sandwich Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Nowik, Israel; Herber, Rolfe H., E-mail: HERBER@VMS.HUJI.AC.il [Hebrew University of Jerusalem, Racah Institute of Physics (Israel)

    2004-12-15

    Temperature-dependent {sup 57}Fe Moessbauer spectroscopy has been used to elucidate the hyperfine parameters and dynamical behavior of the metal atom in several organo-iron complexes which have one or more {eta}{sup 5} P{sub 5} ring structures as ligated groups. The spin-lattice relaxation of the (paramagnetic) one-electron oxidation products occurs on a time scale fast compared to {tau}{sub 1/2} (ME) at temperatures in the range 85 < T < 320 K.

  12. Dynamic and spatial behavior of a corrugated interface in the driven lattice gas model

    Science.gov (United States)

    Saracco, Gustavo P.; Albano, Ezequiel V.

    2010-09-01

    The spatiotemporal behavior of an initially corrugated interface in the two-dimensional driven lattice gas (DLG) model with attractive nearest-neighbors interactions is investigated via Monte Carlo simulations. By setting the system in the ordered phase, with periodic boundary conditions along the external field axis. i.e. horizontal, and open along the vertical directions respectively, an initial interface was imposed, that consists in a series of sinusoidal profiles with amplitude A0 and wavelength λ set parallel to the applied driving field axis. We studied the dynamic behavior of its statistical width or roughness W(t), defined as the root mean square of the interface position. We found that W(t) decays exponentially for all λ and lattice longitudinal sizes Lx, i.e., the lattice side that runs along the axis of the external field. We determined its relaxation time τ, and found that depends on λ as a power law τ∝λp, where p depends on the temperature and Lx. At low T’s ( T≪Tc(E)) and large Lx, p approaches to p=3/2. At intermediate T’s ( Tlattice gas (E=0) where p=3. At higher T’s p increases for T≲Tc(E), and the finite size dependence is recovered. Also, if T is fixed, p increases with Lx until it saturates at large values of it, while this regime is vanishing at T≲Tc(E). In this way, the dynamic relaxation process of a sinusoidal interface is improved by the external driving field with respect to its equilibrium counterpart, if the system is set in an intermediate temperature stage far from Tc(E) and in a lattice with a sufficiently large longitudinal side. The behavior of τ was also investigated as a function of E and in the intermediate stage T

  13. Real-time dynamics and proposal for feasible experiments of lattice gauge-Higgs model simulated by cold atoms

    Science.gov (United States)

    Kuno, Yoshihito; Kasamatsu, Kenichi; Takahashi, Yoshiro; Ichinose, Ikuo; Matsui, Tetsuo

    2015-06-01

    Lattice gauge theory has provided a crucial non-perturbative method in studying canonical models in high-energy physics such as quantum chromodynamics. Among other models of lattice gauge theory, the lattice gauge-Higgs model is a quite important one because it describes a wide variety of phenomena/models related to the Anderson-Higgs mechanism, such as superconductivity, the standard model of particle physics, and the inflation process of the early Universe. In this paper, we first show that atomic description of the lattice gauge model allows us to explore real-time dynamics of the gauge variables by using the Gross-Pitaevskii equations. Numerical simulations of the time development of an electric flux reveal some interesting characteristics of the dynamic aspect of the model and determine its phase diagram. Next, to realize a quantum simulator of the U(1) lattice gauge-Higgs model on an optical lattice filled by cold atoms, we propose two feasible methods: (i) Wannier states in the excited bands and (ii) dipolar atoms in a multilayer optical lattice. We pay attention to the constraint of Gauss's law and avoid nonlocal gauge interactions.

  14. Existence of Random Attractors for a Class of Second-Order Lattice Dynamical Systems with Brownian Motions

    Directory of Open Access Journals (Sweden)

    Yamin Wang

    2014-01-01

    Full Text Available This paper is concerned with the random attractors for a class of second-order stochastic lattice dynamical systems. We first prove the uniqueness and existence of the solutions of second-order stochastic lattice dynamical systems in the space F=lλ2×l2. Then, by proving the asymptotic compactness of the random dynamical systems, we establish the existence of the global random attractor. The system under consideration is quite general, and many existing results can be regarded as the special case of our results.

  15. Dynamic Subgrid Scale Modeling of Turbulent Flows using Lattice-Boltzmann Method

    CERN Document Server

    Premnath, Kannan N; Banerjee, Sanjoy

    2009-01-01

    In this paper, we discuss the incorporation of dynamic subgrid scale (SGS) models in the lattice-Boltzmann method (LBM) for large-eddy simulation (LES) of turbulent flows. The use of a dynamic procedure, which involves sampling or test-filtering of super-grid turbulence dynamics and subsequent use of scale-invariance for two levels, circumvents the need for empiricism in determining the magnitude of the model coefficient of the SGS models. We employ the multiple relaxation times (MRT) formulation of LBM with a forcing term for simulation of the grid-filtered dynamics of large-eddies. The dynamic procedure is illustrated for use with the common Smagorinsky eddy-viscosity SGS model. We also discuss proper sampling techniques or test-filters that facilitate implementation of dynamic models in the LBM. For accommodating variable resolutions, we employ locally refined grids in this framework. As examples, we consider the canonical fully developed turbulent channel flow at two different shear Reynolds numbers $Re_{...

  16. Fast optimization of binary clusters using a novel dynamic lattice searching method.

    Science.gov (United States)

    Wu, Xia; Cheng, Wen

    2014-09-28

    Global optimization of binary clusters has been a difficult task despite of much effort and many efficient methods. Directing toward two types of elements (i.e., homotop problem) in binary clusters, two classes of virtual dynamic lattices are constructed and a modified dynamic lattice searching (DLS) method, i.e., binary DLS (BDLS) method, is developed. However, it was found that the BDLS can only be utilized for the optimization of binary clusters with small sizes because homotop problem is hard to be solved without atomic exchange operation. Therefore, the iterated local search (ILS) method is adopted to solve homotop problem and an efficient method based on the BDLS method and ILS, named as BDLS-ILS, is presented for global optimization of binary clusters. In order to assess the efficiency of the proposed method, binary Lennard-Jones clusters with up to 100 atoms are investigated. Results show that the method is proved to be efficient. Furthermore, the BDLS-ILS method is also adopted to study the geometrical structures of (AuPd)79 clusters with DFT-fit parameters of Gupta potential.

  17. Dynamics of pedestrians in regions with no visibility - a lattice model without exclusion

    CERN Document Server

    Cirillo, Emilio N M

    2013-01-01

    We investigate the motion of pedestrians through obscure corridors where the lack of visibility (due to smoke, fog, darkness, etc.) hides the precise position of the exits. We focus our attention on a set of basic mechanisms, which we assume to be governing the dynamics at the individual level. Using a lattice model, we explore the effects of non-exclusion on the overall exit flux (evacuation rate). More precisely, we study the effect of the buddying threshold (of no-exclusion per site) on the dynamics of the crowd and investigate to which extent our model confirms the following pattern revealed by investigations on real emergencies: If the evacuees tend to cooperate and act altruistically, then their collective action tends to favor the occurrence of disasters.

  18. Analysis of convergence for initial condition estimation of coupled map lattices based on symbolic dynamics

    Institute of Scientific and Technical Information of China (English)

    Sun Li-Sha; Kang Xiao-Yun; Lin Lan-Xin

    2010-01-01

    A novel approach to the inverse problem of diffusively coupled map lattices is systematically investigated by utilizing the symbolic vector dynamics. The relationship between the performance of initial condition estimation and the structural feature of dynamical system is proved theoretically. It is found that any point in a spatiotemporal coupled system is not necessary to converge to its initial value with respect to sufficient backward iteration, which is directly relevant to the coupling strength and local mapping function. When the convergence is met, the error bound in estimating the initial condition is proposed in a noiseless environment, which is determined by the dimension of attractors and metric entropy of the system. Simulation results further confirm the theoretic analysis, and prove that the presented method provides the important theory and experimental results for better analysing and characterizing the spatiotemporal complex behaviours in an actual system.

  19. Ultrafast time dynamics studies of periodic lattices with free electron laser radiation

    Energy Technology Data Exchange (ETDEWEB)

    Quevedo, W.; Busse, G.; Hallmann, J.; More, R.; Petri, M.; Rajkovic, I. [Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Goettingen (Germany); Krasniqi, F.; Rudenko, A. [Max Planck Advanced Study Group at CFEL, Notkestrasse 85, 22607 Hamburg (Germany); Tschentscher, T. [European XFEL GmbH, Albert-Einstein-Ring 19, 22671 Hamburg (Germany); Stojanovic, N.; Duesterer, S.; Treusch, R.; Tolkiehn, M. [HASYLAB at DESY, Notkestrasse 85, 22607 Hamburg (Germany); Techert, S. [Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Goettingen (Germany); Max Planck Advanced Study Group at CFEL, Notkestrasse 85, 22607 Hamburg (Germany)

    2012-11-01

    It has been proposed that radiation from free electron laser (FEL) at Hamburg (FLASH) can be used for ultrafast time-resolved x-ray diffraction experiments based on the near-infrared (NIR) pump/FEL probe scheme. Here, investigation probing the ultrafast structural dynamics of periodic nano-crystalline organic matter (silver behenate) with such a scheme is reported. Excitation with a femtosecond NIR laser leads to an ultrafast lattice modification which time evolution has been studied through the scattering of vacuum ultraviolet FEL pulses. The found effect last for 6 ps and underpins the possibility for studying nanoperiodic dynamics down to the FEL source time resolution. Furthermore, the possibility of extending the use of silver behenate (AgBh) as a wavelength and temporal calibration tool for experiments with soft x-ray/FEL sources is suggested.

  20. The spin-temperature theory of dynamic nuclear polarization and nuclear spin-lattice relaxation

    Science.gov (United States)

    Byvik, C. E.; Wollan, D. S.

    1974-01-01

    A detailed derivation of the equations governing dynamic nuclear polarization (DNP) and nuclear spin lattice relaxation by use of the spin temperature theory has been carried to second order in a perturbation expansion of the density matrix. Nuclear spin diffusion in the rapid diffusion limit and the effects of the coupling of the electron dipole-dipole reservoir (EDDR) with the nuclear spins are incorporated. The complete expression for the dynamic nuclear polarization has been derived and then examined in detail for the limit of well resolved solid effect transitions. Exactly at the solid effect transition peaks, the conventional solid-effect DNP results are obtained, but with EDDR effects on the nuclear relaxation and DNP leakage factor included. Explicit EDDR contributions to DNP are discussed, and a new DNP effect is predicted.

  1. A dynamic mesh refinement technique for Lattice Boltzmann simulations on octree-like grids

    KAUST Repository

    Neumann, Philipp

    2012-04-27

    In this contribution, we present our new adaptive Lattice Boltzmann implementation within the Peano framework, with special focus on nanoscale particle transport problems. With the continuum hypothesis not holding anymore on these small scales, new physical effects - such as Brownian fluctuations - need to be incorporated. We explain the overall layout of the application, including memory layout and access, and shortly review the adaptive algorithm. The scheme is validated by different benchmark computations in two and three dimensions. An extension to dynamically changing grids and a spatially adaptive approach to fluctuating hydrodynamics, allowing for the thermalisation of the fluid in particular regions of interest, is proposed. Both dynamic adaptivity and adaptive fluctuating hydrodynamics are validated separately in simulations of particle transport problems. The application of this scheme to an oscillating particle in a nanopore illustrates the importance of Brownian fluctuations in such setups. © 2012 Springer-Verlag.

  2. Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

    Science.gov (United States)

    Zaoui, A.; Belabbes, A.; Ahuja, R.; Ferhat, M.

    2011-04-01

    Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

  3. Geometry of dynamics and phase transitions in classical lattice $\\phi^{4}$ theories

    CERN Document Server

    Caiani, L; Clementi, C; Pettini, G; Pettini, M; Gatto, R; Caiani, Lando; Casetti, Lapo; Clementi, Cecilia; Pettini, Giulio; Pettini, Marco; Gatto, Raoul

    1998-01-01

    We perform a microcanonical study of classical lattice phi^4 field models in 3 dimensions with O(n) symmetries. The Hamiltonian flows associated to these systems that undergo a second order phase transition in the thermodynamic limit are here investigated. The microscopic Hamiltonian dynamics neatly reveals the presence of a phase transition through the time averages of conventional thermodynamical observables. Moreover, peculiar behaviors of the largest Lyapunov exponents at the transition point are observed. A Riemannian geometrization of Hamiltonian dynamics is then used to introduce other relevant observables, that are measured as functions of both energy density and temperature. On the basis of a simple and abstract geometric model, we suggest that the apparently singular behaviour of these geometric observables might probe a major topological change of the manifolds whose geodesics are the natural motions.

  4. Using Digital Imaging to Characterize Threshold Dynamic Parameters in Porous Media Based on Lattice Boltzmann Method

    Institute of Scientific and Technical Information of China (English)

    XU You-Sheng; LIU Yang; HUANG Guo-Xiang

    2004-01-01

    @@ Digital images (DI) and lattice Boltzmann method (LBM) are used to characterize the threshold dynamic parameters of porous media. Two-dimensional representations of the porous structure are reconstructed from segmentation of digital images obtained from a series of tiny samples. The threshold pressure gradients and threshold Péclet numbers are researched on seven test samples by using LBM. Numerical results are in agreement with that obtained by integrating Darcy's law. The results also indicate that fluids can flow through porous media only if the fluid force is large enough to overcome threshold pressure gradient in porous media. One synthetic case is used to further illustrate the applicability of the proposed technique. In addition, the dynamical rules in our model are local, therefore it can be run on parallel computers with well computational efficiency.

  5. All-electrical detection of spin dynamics in magnetic antidot lattices by the inverse spin Hall effect

    Energy Technology Data Exchange (ETDEWEB)

    Jungfleisch, Matthias B. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Zhang, Wei [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Ding, Junjia [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Jiang, Wanjun [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Sklenar, Joseph [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208, USA; Pearson, John E. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Ketterson, John B. [Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208, USA; Hoffmann, Axel [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

    2016-02-01

    The understanding of spin dynamics in laterally confined structures on sub-micron length scales has become a significant aspect of the development of novel magnetic storage technologies. Numerous ferromagnetic resonance measurements, optical characterization by Kerr microscopy and Brillouin light scattering spectroscopy and x-ray studies were carried out to detect the dynamics in patterned magnetic antidot lattices. Here, we investigate Oersted-field driven spin dynamics in rectangular Ni80Fe20/Pt antidot lattices with different lattice parameters by electrical means. When the system is driven to resonance, a dc voltage across the length of the sample is detected that changes its sign upon field reversal, which is in agreement with a rectification mechanism based on the inverse spin Hall effect. Furthermore, we show that the voltage output scales linearly with the applied microwave drive in the investigated range of powers. Our findings have direct implications on the development of engineered magnonics applications and devices.

  6. Superradiance Lattice

    CERN Document Server

    Wang, Da-Wei; Zhu, Shi-Yao; Scully, Marlan O

    2014-01-01

    We show that the timed Dicke states of a collection of three-level atoms can form a tight-binding lattice in the momentum space. This lattice, coined the superradiance lattice (SL), can be constructed based on an electromagnetically induced transparency (EIT) system. For a one-dimensional SL, we need the coupling field of the EIT system to be a standing wave. The detuning between the two components of the standing wave introduces an effective electric field. The quantum behaviours of electrons in lattices, such as Bloch oscillations, Wannier-Stark ladders, Bloch band collapsing and dynamic localization can be observed in the SL. The SL can be extended to two, three and even higher dimensions where no analogous real space lattices exist and new physics are waiting to be explored.

  7. Efficient systematic scheme to construct second-principles lattice dynamical models

    Science.gov (United States)

    Escorihuela-Sayalero, Carlos; Wojdeł, Jacek C.; Íñiguez, Jorge

    2017-03-01

    We start from the polynomial interatomic potentials introduced by Wojdeł et al. [J. Phys.: Condens. Matter 25, 305401 (2013), 10.1088/0953-8984/25/30/305401] and take advantage of one of their key features—namely, the linear dependence of the energy on the potential's adjustable parameters—to devise a scheme for the construction of first-principles-based (second-principles) models for large-scale lattice-dynamical simulations. Our method presents the following convenient features. The parameters of the model are computed in a very fast and efficient way, as it is possible to recast the fit to a training set of first-principles data into a simple matrix diagonalization problem. Our method selects automatically the interactions that are most relevant to reproduce the training-set data, by choosing from a pool that includes virtually all possible coupling terms, and produces a family of models of increasing complexity and accuracy. We work with practical and convenient cross-validation criteria linked to the physical properties that will be relevant in future simulations based on the new model, and which greatly facilitate the task of identifying a potential that is simultaneously simple (thus computationally light), very accurate, and predictive. We also discuss practical ways to guarantee that our energy models are bounded from below, with a minimal impact on their accuracy. Finally, we demonstrate our scheme with an application to ferroelastic perovskite SrTiO3, which features many nontrivial lattice-dynamical features (e.g., a phase transition driven by soft phonons, competing structural instabilities, highly anharmonic dynamics) and provides a very demanding test.

  8. Entropy of Quantum Dynamical Systems and Sufficient Families in Orthomodular Lattices with Bayessian State

    Institute of Scientific and Technical Information of China (English)

    Mona Khare; Shraddha Roy

    2008-01-01

    The purpose of the present paper is to study the entropy hs(Φ) of a quantum dynamical systems Φ= (L,s,φ),where s is a bayessian state on an orthomodular lattice L.Having introduced the notion of entropy hs(φ,)of partition of a Boolean algebra B with respect to a state s and a state preserving homomorphism φ,we prove a few results on that,define the entropy of a dynamical system hs(Φ),and show its invariance.The concept of sufficient families is also given and we establish that hs(Φ) comes out to be equal to the supremum of hs(φ,),where varies over any sufficient family.The present theory has then been extended to the quantum dynamical system ( L,s,φ),which as an effect of the theory of commutators and Bell inequalities can equivalently be replaced by the dynamical system (B,s0,φ),where B is a Boolean algebra and so is a state on B.

  9. Lattice dynamical wavelet neural networks implemented using particle swarm optimization for spatio-temporal system identification.

    Science.gov (United States)

    Wei, Hua-Liang; Billings, Stephen A; Zhao, Yifan; Guo, Lingzhong

    2009-01-01

    In this brief, by combining an efficient wavelet representation with a coupled map lattice model, a new family of adaptive wavelet neural networks, called lattice dynamical wavelet neural networks (LDWNNs), is introduced for spatio-temporal system identification. A new orthogonal projection pursuit (OPP) method, coupled with a particle swarm optimization (PSO) algorithm, is proposed for augmenting the proposed network. A novel two-stage hybrid training scheme is developed for constructing a parsimonious network model. In the first stage, by applying the OPP algorithm, significant wavelet neurons are adaptively and successively recruited into the network, where adjustable parameters of the associated wavelet neurons are optimized using a particle swarm optimizer. The resultant network model, obtained in the first stage, however, may be redundant. In the second stage, an orthogonal least squares algorithm is then applied to refine and improve the initially trained network by removing redundant wavelet neurons from the network. An example for a real spatio-temporal system identification problem is presented to demonstrate the performance of the proposed new modeling framework.

  10. Molecular dynamics study of the lattice thermal conductivity of Kr/Ar superlattice nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Chen Yunfei; Li Deyu; Yang Juekuan; Wu Yonghua; Lukes, J.R.; Majumdar, Arun

    2004-06-15

    The nonequilibrium molecular dynamics (NEMD) method has been used to calculate the lattice thermal conductivities of Ar and Kr/Ar nanostructures in order to study the effects of interface scattering, boundary scattering, and elastic strain on lattice thermal conductivity. Results show that interface scattering poses significant resistance to phonon transport in superlattices and superlattice nanowires. The thermal conductivity of the Kr/Ar superlattice nanowire is only about ((1)/(3)) of that for pure Ar nanowires with the same cross-sectional area and total length due to the additional interfacial thermal resistance. It is found that nanowire boundary scattering provides significant resistance to phonon transport. As the cross-sectional area increases, the nanowire boundary scattering decreases, which leads to increased nanowire thermal conductivity. The ratio of the interfacial thermal resistance to the total effective thermal resistance increases from 30% for the superlattice nanowire to 42% for the superlattice film. Period length is another important factor affecting the effective thermal conductivity of the nanostructures. Increasing the period length will lead to increased acoustic mismatch between the adjacent layers, and hence increased interfacial thermal resistance. However, if the total length of the superlattice nanowire is fixed, reducing the period length will lead to decreased effective thermal conductivity due to the increased number of interfaces. Finally, it is found that the interfacial thermal resistance decreases as the reference temperature increases, which might be due to the inelastic interface scattering.

  11. Mean field study of a propagation-turnover lattice model for the dynamics of histone marking

    Science.gov (United States)

    Yao, Fan; Li, FangTing; Li, TieJun

    2017-02-01

    We present a mean field study of a propagation-turnover lattice model, which was proposed by Hodges and Crabtree [Proc. Nat. Acad. Sci. 109, 13296 (2012)] for understanding how posttranslational histone marks modulate gene expression in mammalian cells. The kinetics of the lattice model consists of nucleation, propagation and turnover mechanisms, and exhibits second-order phase transition for the histone marking domain. We showed rigorously that the dynamics essentially depends on a non-dimensional parameter κ = k +/ k -, the ratio between the propagation and turnover rates, which has been observed in the simulations. We then studied the lowest order mean field approximation, and observed the phase transition with an analytically obtained critical parameter. The boundary layer analysis was utilized to investigate the structure of the decay profile of the mark density. We also studied the higher order mean field approximation to achieve sharper estimate of the critical transition parameter and more detailed features. The comparison between the simulation and theoretical results shows the validity of our theory.

  12. Lattice dynamics in elemental modulated Sb{sub 2}Te{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Bessas, D. [Juelich Center for Neutron Science JCNS and Peter Gruenberg Institut PGI, JARA-FIT, Forschungszentrum Juelich GmbH (Germany); Faculte des Sciences, Universite de Liege (Belgium); Winkler, M.; Koenig, J.D.; Boettner, H. [Fraunhofer Institute for Physical Measurement techniques IPM, Freiburg (Germany); Sergueev, I. [European Synchrotron Radiation Facility, Grenoble (France); Hermann, R.P. [Juelich Center for Neutron Science JCNS and Peter Gruenberg Institut PGI, JARA-FIT, Forschungszentrum Juelich GmbH (Germany); Faculte des Sciences, Universite de Liege (Belgium); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States)

    2016-03-15

    The crystallinity and the lattice dynamics in elemental modulated Sb{sub 2}Te{sub 3} films are investigated microscopically using high energy synchrotron radiation diffraction combined with {sup 121}Sb nuclear inelastic scattering. The correlation length is found to be finite but less than 100 Aa. The element specific density of phonon states is extracted. A comparison with the element specific density of phonon states in bulk Sb{sub 2}Te{sub 3} confirms that the main features in the density of phonon states arise from the layered structure. The average speed of sound at 40 K, 1.74(2) km s{sup -1}, is almost the same compared to bulk Sb{sub 2}Te{sub 3} at 20 K, 1.78(2) km s{sup -1}. Similarly, the change in the acoustic cut-off energy is within the experimental detection limit. Thus, we suggest that the lattice thermal conductivity in elemental modulated Sb{sub 2}Te{sub 3} films should not be significantly changed from its bulk value. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulamβ lattices by molecular dynamics simulations

    Institute of Scientific and Technical Information of China (English)

    Hou Quan-Wen; Cao Bing-Yang

    2012-01-01

    The phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulam (FPU) β lattices are studied by using molecular dynamics simulations.The phonon relaxation rate,which dominates the length dependence of the FPU β lattice,is first calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations.We find that the relaxation rate as a function of wave number k is proportional to k1.688,which leads to a N0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation.This is also in good agreement with the data obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of the thermal conductivity as 0.415.Our results confirm the N2/5divergence in one-dimensional FPU β lattices.The effects of the heat flux on the thermal conductivity are also studied by imposing different temperature differences on the two ends of the lattices.We find that the thermal conductivity is insensitive to the heat flux under our simulation conditions.It implies that the linear response theory is applicable towards the heat conduction in one-dimensional FPUβ lattices.

  14. Effects of Scale-Free Topological Properties on Dynamical Synchronization and Control in Coupled Map Lattices

    Institute of Scientific and Technical Information of China (English)

    CHEN Wei; FANG Jin-Qing; KANG Ge-Wen

    2007-01-01

    In the paper,we study effects of scale-free (SF) topology on dynamical synchronization and control in coupled map lattices (CML).Our strategy is to apply three feedback control methods,including constant feedback and two types of time-delayed feedback,to a small fraction of network nodes to reach desired synchronous state.Two controlled bifurcation diagrams verses feedback strength are obtained respectively.It is found that the value of critical feedback strength γc for the first time-delayed feedback control is increased linearly as ε is increased linearly.The CML with SF loses synchronization and intermittency occurs if γ,>γc.Numerical examples are presented to demonstrate all results.

  15. Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3

    Science.gov (United States)

    Fang, Yue-Wen; Fisher, Craig A. J.; Kuwabara, Akihide; Shen, Xin-Wei; Ogawa, Takafumi; Moriwake, Hiroki; Huang, Rong; Duan, Chun-Gang

    2017-01-01

    Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN3. Lattice dynamics calculations indicate that the ground-state structure belongs to space group R 3 c . Two competitive phase transition pathways are identified which are characterized by symmetry-adapted distortion modes. The results suggest that R 3 c LaWN3 should be an excellent ferroelectric semiconductor, as its large spontaneous polarization of around 61 μ C /cm2 is comparable to that of PbTiO3, and its band gap is about 1.72 eV. Ferroelectricity is found to result from the B -site instability driven by hybridization between W -5 d and N -2 p orbitals. These properties make LaWN3 an attractive candidate material for use in ferroelectric memory devices and photovoltaic cells.

  16. Ab initio lattice dynamics and thermochemistry of layered bismuth telluride (Bi2Te3)

    Science.gov (United States)

    Zurhelle, Alexander F.; Deringer, Volker L.; Stoffel, Ralf P.; Dronskowski, Richard

    2016-03-01

    We present density-functional theory calculations of the lattice dynamics of bismuth telluride, yielding force constants, mean-square displacements and partial densities of phonon states which corroborate and complement previous nuclear inelastic scattering experiments. From these data, we derive an element- and energy-resolved view of the vibrational anharmonicity, quantified by the macroscopic Grüneisen parameter γ which results in 1.56. Finally, we calculate thermochemical properties in the quasiharmonic approximation, especially the heat capacity at constant pressure and the enthalpy of formation for bismuth telluride; the latter arrives at ▵H f (Bi2Te3)  =  -102 kJ mol-1 at 298 K.

  17. Testing the OPE Wilson coefficient for $A^2$ from lattice QCD with a dynamical charm

    CERN Document Server

    Blossier, B; Brinet, M; De Soto, F; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J

    2013-01-01

    Gluon and ghost propagators data, obtained in Landau gauge from lattice simulations with two light and two heavy dynamical quark flavours ($N_f$=2+1+1), are described here with a running formula including a four-loop perturbative expression and a nonperturbative OPE correction dominated by the local operator $A^2$. The Wilson coefficients and their variation as a function of the coupling constant are extracted from the numerical data and compared with the theoretical expressions that, after being properly renormalized, are known at ${\\cal O}(\\alpha^4)$. As also $\\Lambda_{\\msbar}$ is rather well known for $N_f$=2+1+1, this allows for a precise consistency test of the OPE approach in the joint description of different observables.

  18. Coarse-graining the calcium dynamics on a stochastic reaction-diffusion lattice model

    CERN Document Server

    Shen, Chuansheng

    2013-01-01

    We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and deriving CG reaction rates using local mean field approximation, we perform CG kinetic Monte Carlo (kMC) simulations and find the results of CG-kMC simulations are in excellent agreement with that of the microscopic ones. Strikingly, there is an appropriate range of coarse proportion $m$, corresponding to the minimal deviation of the phase transition point compared to the microscopic one. For fixed $m$, the critical point increases monotonously as the system size increases, especially, there exists scaling law between the deviations of the phase transition point and the system size. Moreover, the CG approach provides significantly faster Monte Carlo simulations which are easy to implement and are directly related to the microscopics, so that one can study the system size eff...

  19. Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

    CERN Document Server

    Martinez, E A; Schindler, P; Nigg, D; Erhard, A; Heyl, M; Hauke, P; Dalmonte, M; Monz, T; Zoller, P; Blatt, R

    2016-01-01

    Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. In the spirit of Feynman's vision of a quantum simulator, this has recently stimulated theoretical effort to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the first experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realising 1+1-dimensional quantum electrodynamics (Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-posi...

  20. Kinetic theory of correlated fluids: from dynamic density functional to Lattice Boltzmann methods.

    Science.gov (United States)

    Marconi, Umberto Marini Bettolo; Melchionna, Simone

    2009-07-07

    Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibrium behavior of molecular fluids, which takes into account their microscopic structure and thermodynamic properties. The present work represents an alternative to the recent dynamic density functional theory, which can only deal with colloidal fluids and is not apt to describe the hydrodynamic behavior of a molecular fluid. The method is based on a suitable modification of the Boltzmann transport equation for the phase space distribution and provides a detailed description of the local structure of the fluid and its transport coefficients. Finally, we propose a practical scheme to solve numerically and efficiently the resulting kinetic equation by employing a discretization procedure analogous to the one used in the Lattice Boltzmann method.

  1. Extracting Lyapunov exponents from the echo dynamics of Bose-Einstein condensates on a lattice

    Science.gov (United States)

    Tarkhov, Andrei E.; Wimberger, Sandro; Fine, Boris V.

    2017-08-01

    We propose theoretically an experimentally realizable method to demonstrate the Lyapunov instability and to extract the value of the largest Lyapunov exponent for a chaotic many-particle interacting system. The proposal focuses specifically on a lattice of coupled Bose-Einstein condensates in the classical regime describable by the discrete Gross-Pitaevskii equation. We suggest to use imperfect time reversal of the system's dynamics known as the Loschmidt echo, which can be realized experimentally by reversing the sign of the Hamiltonian of the system. The routine involves tracking and then subtracting the noise of virtually any observable quantity before and after the time reversal. We support the theoretical analysis by direct numerical simulations demonstrating that the largest Lyapunov exponent can indeed be extracted from the Loschmidt echo routine. We also discuss possible values of experimental parameters required for implementing this proposal.

  2. Quadrupole splitting and Eu partial lattice dynamics in europium orthophosphate EuPO 4

    Science.gov (United States)

    Klobes, B.; Arinicheva, Y.; Neumeier, S.; Simon, R. E.; Jafari, A.; Bosbach, D.; Hermann, R. P.

    2016-12-01

    Hyperfine interactions in europium orthophosphate EuPO4 were investigated using 151Eu Mössbauer spectroscopy from 6 to 300 K. The value of the quadrupole splitting and the asymmetry parameter were refined and further substantiated by nuclear forward scattering data obtained at room temperature. The temperature dependence of the relative absorption was modeled with an Eu specific Debye temperature of 221(1) K. Eu partial lattice dynamics were probed by means of nuclear inelastic scattering and the mean force constant, the Lamb-Mössbauer factor, the internal energy, the vibrational entropy, the average phonon group velocity were calculated using the extracted density of phonon states. In general, Eu specific vibrations are characterized by rather small phonon energies and contribute strongly to the total entropy of the system. Although there is no classical Debye like behavior at low vibrational energies, the average phonon group velocity can be reasonably approximated using a linear fit.

  3. Theoretical study on the lattice dynamics and electron-phonon interaction of vanadium under high pressures

    CERN Document Server

    Suzuki, N

    2002-01-01

    First-principles calculations are performed for the lattice dynamics and electron-phonon interaction of the body-centred-cubic (bcc) phase of solid vanadium. A remarkable phonon anomaly is found, i.e. frequencies of the transverse mode around a quarter of the GAMMA-H line show softening with increasing pressure and become imaginary at pressures higher than approx 130 GPa. The superconducting transition temperatures T sub c of bcc vanadium estimated as a function of pressure increases at first linearly with pressure, and then the rate of increase of T sub c is abated around 80 GPa. This calculated pressure dependence of T sub c shows qualitatively the same behaviour as the experimental result.

  4. Fundamental Composite Higgs Dynamics on the Lattice: SU(2) with Two Flavors

    CERN Document Server

    Hietanen, Ari; Pica, Claudio; Sannino, Francesco

    2014-01-01

    In reference [1] a unified description, both at the effective and fundamental Lagrangian level, of models of composite Higgs dynamics was proposed. In the unified framework the Higgs itself can emerge, depending on the way the electroweak symmetry is embedded, either as a pseudo-Goldstone boson or as a massive excitation of the condensate. The most minimal fundamental description consists of an SU(2) gauge theory with two Dirac fermions transforming according to the defining representation of the gauge group. We therefore provide first principle lattice results for the massive spectrum of this theory. We confirm the chiral symmetry breaking phenomenon and determine the lightest spin-one axial and vector masses. The knowledge of the energy scale at which new states will appear at the Large Hadron Collider is of the utmost relevance to guide experimental searches of new physics.

  5. Lattice dynamics and the nature of structural transitions in organolead halide perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.; Herron, Norman; Guise, William E.; Wang, Xiaoping; Whitfield, Pamela S.; Jain, Ankit; Gong, Xiwen; McGaughey, Alan J. H.; Sargent, Edward H.

    2016-09-09

    Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic x-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our findings confirm the displacive nature of the cubic-to-tetragonal phase transition, which is further shown, using neutron and x-ray diffraction, to be close to a tricritical point. Lastly, we detect quasistatic symmetry-breaking nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These findings reveal key structural properties of these materials, and also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.

  6. Lattice dynamics calculations for ferropericlase with internally consistent LDA+U method

    Science.gov (United States)

    Fukui, Hiroshi; Tsuchiya, Taku; Baron, Alfred Q. R.

    2012-12-01

    Vibrational densities of states and phonon dispersion relations for Mg0.875Fe0.125O ferropericlase in the high- and low-spin (HS and LS) states were calculated from first principles lattice dynamics using the internally consistent LDA+Utechnique. Finite-temperature thermodynamic properties were determined based on the quasi-harmonic approximation including the HS and LS mixing entropy and the magnetic entropy effects, which gave pressure and temperature variations of the low-spin fraction. Our results suggest that for thermodynamic modeling of the earth's interior, the effect of the mixed spin state cannot be ignored in the lower mantle, especially the lowermost part. The anomaly in the seismic wave velocity due to the spin crossover transition of ferropericlase, if it exists, is difficult to detect because of the wide pressure range of the transition, which is broadened by the temperature effect and the damping of the amplitude of the slow seismic wave.

  7. Structure and lattice dynamics in non-centrosymmetric borates; Struktur und Gitterdynamik in azentrischen Boraten

    Energy Technology Data Exchange (ETDEWEB)

    Stein, W.D.R.

    2007-04-23

    This thesis deals with a study of structural and lattice dynamical properties of some noncentrosymmetric borates with outstanding non-linear optical properties. The focus was on the compound bismuth triborate (BiB{sub 3}O{sub 6}). The structure of the tetraborates MB{sub 4}O{sub 7} (M=Pb,Sr,Ba) was also investigated. The structural investigations in bismuth triborate include powder and single crystal diffraction experiments on X-ray and neutron sources. The crystal structure was under examination in the temperature range from 100 K to room temperature and the lattice constants in the temperature range from 20 K to 800 K. The lattice constants show a nearly linear dependency from temperature. Our observations are in good agreement with investigations of the thermal expansion, which shows a strong anisotropy within the layer-like structure of bismuth triborate. Within the borate layers, along the polar axis a strong positive and in the orthogonal direction a negative thermal expansion is observed. This effect can be explained by a zig-zag effect within the borate layers. The lone electron pair at the bismuth atom is discussed to be possibly the origin of the temperature dependency of the coordination environment of the bismuth atom. The influence of the lone electron pair on the crystal structure is raising by lowering the temperature. At the bismuth atom distinct anharmonic effects are observed, where the maximum points along the direction of the polar axis and therefore along the direction of the lone electron pair. The phonon dispersion of bismuth triborate has been investigated by inelastic neutron scattering. The low symmetry of the crystal structure depicts to be a special challenge. The dispersion was observed along the three reciprocal lattice constants. Along the polar axis the dispersion could be characterized to a maximum energy of 20 THz. The low energy acoustic branch along the polar axis shows a softening at the zone boundary. In the orthogonal

  8. Study of the critical behavior of the driven lattice gas model with limited nonequilibrium dynamics

    Science.gov (United States)

    Saracco, Gustavo P.; Rubio Puzzo, M. Leticia; Bab, Marisa A.

    2017-02-01

    In this paper the nonequilibrium critical behavior is investigated using a variant of the well-known two-dimensional driven lattice gas (DLG) model, called modified driven lattice gas (MDLG). In this model, the application of the external field is regulated by a parameter p ɛ [ 0 , 1 ] in such a way that if p = 0, the field is not applied, and it becomes the Ising model, while if p = 1, the DLG model is recovered. The behavior of the model is investigated for several values of p by studying the dynamic evolution of the system within the short-time regime in the neighborhood of a phase transition. It is found that the system experiences second-order phase transitions in all the interval of p for the density of particles ρ = 0.5. The determined critical temperatures Tc(p) are greater than the critical temperature of the Ising model TcI, and increase with p up to the critical temperature of the DLG model in the limit of infinite driving fields. The dependence of Tc(p) on p is compatible with a power-law behavior whose exponent is ψ = 0.27(3) . Furthermore, the complete set of the critical and the anisotropic exponents is estimated. For the smallest value of p, the ​dynamics and β exponents are close to that calculated for the Ising model, and the anisotropic exponent Δ is near zero. As p is increased, the exponents and Δ change, meaning that the anisotropy effects increase. For the largest value investigated, the set of exponents approaches to that reported by the most recent theoretical framework developed for the DLG model.

  9. Dynamical Behavior of Multi-Robot Systems Using Lattice Gas Automata

    Energy Technology Data Exchange (ETDEWEB)

    Cameron, S.M.; Robinett, R.; Stantz, K.M.; Trahan, M.W.; Wagner, J.S.

    1999-03-11

    Recent attention has been given to the deployment of an adaptable sensor array realized by multi-robotic systems. Our group has been studying the collective behavior of autonomous, multi-agent systems and their applications in the area of remote-sensing and emerging threats. To accomplish such tasks, an interdisciplinary research effort at Sandia National Laboratories are conducting tests in the fields of sensor technology, robotics, and multi-robotic and multi-agents architectures. Our goal is to coordinate a constellation of point sensors that optimizes spatial coverage and multivariate signal analysis using unmanned robotic vehicles (e.g., RATLERs, Robotic All-ten-sin Lunar Exploration Rover-class vehicles). Overall design methodology is to evolve complex collective behaviors realized through simple interaction (kinetic) physics and artificial intelligence to enable real-time operational responses to emerging threats. This paper focuses on our recent work understanding the dynamics of many-body systems using the physics-based hydrodynamic model of lattice gas automata. Three design features are investigated. One, for single-speed robots, a hexagonal nearest-neighbor interaction topology is necessary to preserve standard hydrodynamic flow. Two, adaptability, defined by the swarm's deformation rate, can be controlled through the hydrodynamic viscosity term, which, in turn, is defined by the local robotic interaction rules. Three, due to the inherent non-linearity of the dynamical equations describing large ensembles, development of stability criteria ensuring convergence to equilibrium states is developed by scaling information flow rates relative to a swarm's hydrodynamic flow rate. An initial test case simulates a swarm of twenty-five robots that maneuvers past an obstacle while following a moving target. A genetic algorithm optimizes applied nearest-neighbor forces in each of five spatial regions distributed over the simulation domain. Armed with

  10. Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

    Science.gov (United States)

    Banerjee, Tanmoy; Paul, Bishwajit; Sarkar, B. C.

    2014-03-01

    We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

  11. Confined martensitic phase transformation kinetics and lattice dynamics in Ni–Co–Fe–Ga shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Cong, Daoyong; Rule, Kirrily Clair; Li, Wen-Hsien; Lee, Chi-Hung; Zhang, Qinghua; Wang, Haoliang; Hao, Yulin; Wang, Yandong; Huang, E-Wen (UST - China); (NCU-Taiwan); (Beijing Inst. Tech.); (Chinese Aca. Sci.); (ANSTO); (NCTU)

    2016-09-02

    Here we describe insights into the phase transformation kinetics and lattice dynamics associated with the newly discovered confined martensitic transformation, which are of great significance to the in-depth understanding of the phase transformation behavior responsible for the rich new physical phenomena in shape memory alloys and could shed light on the design of novel multifunctional properties through tuning the confined martensitic transformation.

  12. Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

    Science.gov (United States)

    2016-01-01

    Hybrid organic–inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and ferroelectric ordering. Here we use a combination of ab initio lattice dynamics and molecular dynamics to study the finite temperature behavior of the hydrazinium and guanidinium formate perovskites, [NH2NH3][Zn(CHO2)3] and [C(NH2)3][Zn(CHO2)3]. Thermal displacement parameters and ellipsoids computed from the phonons and from molecular dynamics trajectories are found to be in good agreement. The hydrazinium compound is ferroelectric at low temperatures, with a calculated spontaneous polarization of 2.6 μC cm–2, but the thermal movement of the cation leads to variations in the instantaneous polarization and eventually breakdown of the ferroelectric order. Contrary to this the guanidinium cation is found to be stationary at all temperatures; however, the movement of the cage atoms leads to variations in the electronic structure and a renormalization in the bandgap from 6.29 eV at 0 K to an average of 5.96 eV at 300 K. We conclude that accounting for temperature is necessary for quantitative modeling of the physical properties of metal–organic frameworks. PMID:28298951

  13. Spectral and structural stability properties of charged particle dynamics in coupled lattices

    CERN Document Server

    Qin, Hong; Davidson, Ronald C; Burby, J W

    2015-01-01

    It has been realized in recent years that coupled focusing lattices in accelerators and storage rings have significant advantages over conventional uncoupled focusing lattices, especially for high-intensity charged particle beams. A theoretical framework and associated tools for analyzing the spectral and structural stability properties of coupled lattices are formulated in this paper, based on the recently developed generalized Courant-Snyder theory for coupled lattices. It is shown that for periodic coupled lattices that are spectrally and structurally stable, the matrix envelope equation must admit matched solutions. Using the technique of normal form and pre-Iwasawa decomposition, a new method is developed to replace the (inefficient) shooting method for finding matched solutions for the matrix envelope equation. Stability properties of a continuously rotating quadrupole lattice are investigated. The Krein collision process for destabilization of the lattice is demonstrated.

  14. Generalized Courant-Snyder theory for coupled transverse dynamics of charged particles in electromagnetic focusing lattices

    Directory of Open Access Journals (Sweden)

    Hong Qin

    2009-06-01

    Full Text Available The Courant-Snyder theory gives a complete description of the uncoupled transverse dynamics of charged particles in electromagnetic focusing lattices. In this paper, the Courant-Snyder theory is generalized to the case of coupled transverse dynamics with two degrees of freedom. The generalized theory has the same structure as the original Courant-Snyder theory for one degree of freedom. The four basic components of the original Courant-Snyder theory, i.e., the envelope equation, phase advance, transfer matrix, and the Courant-Snyder invariant, all have their counterparts, with remarkably similar expressions, in the generalized theory presented here. In the generalized theory, the envelope function is generalized into an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are noncommutative. The generalized theory gives a new parametrization of the 4D symplectic transfer matrix that has the same structure as the parametrization of the 2D symplectic transfer matrix in the original Courant-Snyder theory. All of the parameters used in the generalized Courant-Snyder theory correspond to physical quantities of importance, and this parametrization can provide a valuable framework for accelerator design and particle simulation studies. A time-dependent canonical transformation is used to develop the generalized Courant-Snyder theory. Applications of the new theory to strongly and weakly coupled dynamics are given. It is shown that the stability of coupled dynamics can be determined by the generalized phase advance developed. Two stability criteria are given, which recover the known results about sum and difference resonances in the weakly coupled limit.

  15. The dynamic compensation temperature in a kinetic spin-5/2 Ising model on a hexagonal lattice

    Institute of Scientific and Technical Information of China (English)

    (U)müt Temizer; Ay(s)egül (O)zkili(c)

    2013-01-01

    We present a study of the dynamic behavior of a two-sublattice spin-5/2 Ising model with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on alternating layers of a hexagonal lattice by using the Glauber-type stochastic dynamics.The lattice is formed by alternate layers of spins σ =5/2 and S =5/2.We employ the Glauber transition rates to construct the mean-field dynamic equations.First,we investigate the time variations of the average sublattice magnetizations to find the phases in the system and then the thermal behavior of the dynamic sublattice magnetizations to characterize the nature (first-or second-order) of the phase transitions and to obtain the dynamic phase transition (DPT) points.We also study the thermal behavior of the dynamic total magnetization to find the dynamic compensation temperature and to determine the type of the dynamic compensation behavior.We present the dynamic phase diagrams,including the dynamic compensation temperatures,in nine different planes.The phase diagrams contain seven different fundamental phases,thirteen different mixed phases,in which the binary and ternary combination of fundamental phases and the compensation temperature or the L-type behavior strongly depend on the interaction parameters.

  16. Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

    Science.gov (United States)

    Martinez, Esteban A.; Muschik, Christine A.; Schindler, Philipp; Nigg, Daniel; Erhard, Alexander; Heyl, Markus; Hauke, Philipp; Dalmonte, Marcello; Monz, Thomas; Zoller, Peter; Blatt, Rainer

    2016-06-01

    Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman’s idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments—the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

  17. Real-time dynamics of lattice gauge theories with a few-qubit quantum computer.

    Science.gov (United States)

    Martinez, Esteban A; Muschik, Christine A; Schindler, Philipp; Nigg, Daniel; Erhard, Alexander; Heyl, Markus; Hauke, Philipp; Dalmonte, Marcello; Monz, Thomas; Zoller, Peter; Blatt, Rainer

    2016-06-23

    Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman's idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments-the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

  18. Static and dynamic properties of interacting spin-1 bosons in an optical lattice

    Science.gov (United States)

    Natu, Stefan S.; Pixley, J. H.; Das Sarma, S.

    2015-04-01

    We study the physics of interacting spin-1 bosons in an optical lattice using a variational Gutzwiller technique. We compute the mean-field ground state wave function and discuss the evolution of the condensate, spin, nematic, and singlet order parameters across the superfluid-Mott transition. We then extend the Gutzwiller method to derive the equations governing the dynamics of low energy excitations in the lattice. Linearizing these equations, we compute the excitation spectra in the superfluid and Mott phases for both ferromagnetic and antiferromagnetic spin-spin interactions. In the superfluid phase, we recover the known excitation spectrum obtained from Bogoliubov theory. In the nematic Mott phase, we obtain gapped, quadratically dispersing particle and hole-like collective modes, whereas in the singlet Mott phase, we obtain a nondispersive gapped mode, corresponding to the breaking of a singlet pair. For the ferromagnetic Mott insulator, the Gutzwiller mean-field theory only yields particle-hole-like modes but no Goldstone mode associated with long-range spin order. To overcome this limitation, we supplement the Gutzwiller theory with a Schwinger boson mean-field theory which captures superexchange-driven fluctuations. In addition to the gapped particle-hole-like modes, we obtain a gapless quadratically dispersing ferromagnetic spin-wave Goldstone mode. We discuss the evolution of the singlet gap, particle-hole gap, and the effective mass of the ferromagnetic Goldstone mode as the superfluid-Mott phase boundary is approached from the insulating side. We discuss the relevance and validity of Gutzwiller mean-field theories to spinful systems, and potential extensions of this framework to include more exotic physics which appears in the presence of spin-orbit coupling or artificial gauge fields.

  19. Knotted Vortices: Entropic Lattice Boltzmann Method for Simulation of Vortex dynamics

    Science.gov (United States)

    Boesch, Fabian; Chikatamarla, Shyam; Karlin, Ilya

    2013-11-01

    Knotted and interlinked vortex structures in real fluids are conjectured to play a major role in hydrodynamic flow dissipation. Much interest lies in determining their temporal stability and the mechanism through which knots dissolve. Kleckner and Irvine recently have shown the existence of such knotted vortices experimentally by accelerating hydrofoils in water. In the present work we employ the entropic lattice Boltzmann method (ELBM) to perform DNS simulations of the creation and dynamics of knotted vortex rings inspired by the experimental setup in. ELBM renders LBM scheme unconditionally stable by restoring the second law of thermodynamics (the Boltzmann H-theorem), and thus enables simulations of large domains and high Reynolds numbers with DNS quality. The results presented in this talk provide an in-depth study of the dynamics of knotted vortices and vortex reconnection events and confirm the existence of trefoil knots in silicio for the first time. This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under project ID s347.

  20. Thermodynamic functions from lattice dynamic of KMgH{sub 3} for hydrogen storage applications

    Energy Technology Data Exchange (ETDEWEB)

    Bouhadda, Youcef, E-mail: bouhadda@yahoo.com [Unite de Recherche Appliquee en Energies Renouvelables, BP 88, Ghardaia (Algeria); Kheloufi, Nawal; Bentabet, Abdelouahab [Centre universistaire Bordj Bouariej (Algeria); Boudouma, Youcef [Faculte de Physique USTHB, Alger (Algeria); Fenineche, Noureddine [LERMPS, UTBM, Belfort (France); Benyalloul, Kamel [Unite de Recherche Appliquee en Energies Renouvelables, BP 88, Ghardaia (Algeria)

    2011-09-15

    Highlights: > The dynamical and thermodynamic properties of KMgH{sub 3} are presented. > The density of state is calculated and shows that the KMgH{sub 3} is an insulator. > Formation energy of the KMgH{sub 3} is calculated for different possible reaction pathways. > The phonon frequencies at gamma point for the infrared and Raman modes are assigned. > The thermodynamic functions of KMgH{sub 3} are determined for the first time in this study. - Abstract: The dynamic and the thermodynamic properties of KMgH{sub 3} have been investigated by density functional theory (DFT). We have found that the calculated lattice parameters differ from the experimental data by less than 0.6% and the electronic density of states (DOS) reveals that the KMgH{sub 3} is an insulator. The formation energy of KMgH{sub 3} from binary hydrides (MgH{sub 2} and KH) has been calculated. Using density-functional perturbation theory, we have calculated the phonon dispersion curves, the phonon density of states, the Born effective charge tensors, the dielectric permittivity tensors and the phonon frequencies at the center of the Brillouin zone of KMgH{sub 3}. Also we have assigned the calculated phonon frequencies at the gamma point for Infrared-active and Raman-active modes. For the first time, the thermodynamic functions are computed using the phonon density of states.

  1. Non-equilibrium dynamics and state preparation in bilayer optical lattices

    Science.gov (United States)

    Langer, Stephan; Daley, Andrew J.

    2014-03-01

    We study dynamical schemes to obtain low entropy ground states of strongly interacting many body systems. The focus of our work is on ultra-cold Bose and Fermi gases in bilayer optical lattice systems with separately tunable interlayer coupling, energy offset between the layers and repulsive interactions. The case of two coupled one-dimensional chains is treated in a numerically exact manner using the adaptive time-dependent density matrix renormalization group which allows us to study the change of offset and interlayer coupling in real time. We identify parameter regimes where the ground state of the coupled system in the limit of small interlayer coupling consists of a Mott insulator in one layer and a superfluid/metallic state in the other layer can serve as an entropy reservoir. We then investigate the time-dependent dynamics of this system, studying entropy transfer between layers and the emergence of characteristic many-body correlations as we change the layer offset energy and coupling strength. In addition to applications as a preparation scheme for fully interacting Mott-insulator states, feasible with available experimental techniques, the investigated protocols could be easily adapted to also allow for a controlled preparation of highly excited states.

  2. Low-dimensional q-Tori in FPU Lattices: Dynamics and Localization Properties

    CERN Document Server

    Christodoulidi, Helen

    2012-01-01

    This is a continuation of our study concerning q-tori, i.e. tori of low dimensionality in the phase space of nonlinear lattice models like the Fermi-Pasta-Ulam (FPU) model. In our previous work we focused on the beta FPU system, and we showed that the dynamical features of the q-tori serve as an interpretational tool to understand phenomena of energy localization in the FPU space of linear normal modes. In the present paper i) we employ the method of Poincare - Lindstedt series, for a fixed set of frequencies, in order to compute an explicit quasi-periodic representation of the trajectories lying on q-tori in the alpha model, and ii) we consider more general types of initial excitations in both the alpha and beta models. Furthermore we turn into questions of physical interest related to the dynamical features of the q-tori. We focus on particular q-tori solutions describing low-frequency `packets' of modes, and excitations of a small set of modes with an arbitrary distribution in q-space. In the former case, ...

  3. A method of recovering the initial vectors of globally coupled map lattices based on symbolic dynamics

    Institute of Scientific and Technical Information of China (English)

    Sun Li-Sha; Kang Xiao-Yun; Zhang Qiong; Lin Lan-Xin

    2011-01-01

    Based on symbolic dynamics,a novel computationally efficient algorithm is proposed to estimate the unknown initial vectors of globally coupled map lattices (CMLs).It is proved that not all inverse chaotic mapping functions are satisfied for contraction mapping.It is found that the values in phase space do not always converge on their initial values with respect to sufficient backward iteration of the symbolic vectors in terms of global convergence or divergence (CD).Both CD property and the coupling strength are directly related to the mapping function of the existing CML.Furthermore,the CD properties of Logistic,Bernoulli,and Tent chaotic mapping functions are investigated and compared.Various simulation results and the performances of the initial vector estimation with different signal-tonoise ratios (SNRs) are also provided to confirm the proposed algorithm.Finally,based on the spatiotemporal chaotic characteristics of the CML,the conditions of estimating the initial vectors using symbolic dynamics are discussed.The presented method provides both theoretical and experimental results for better understanding and characterizing the behaviours of spatiotemporal chaotic systems.

  4. The Gell-Mann - Okubo Mass Relation among Baryons from Fully-Dynamical, Mixed-Action Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Konstantinos Orginos; Silas Beane; Martin Savage

    2007-10-01

    We explore the Gell-Mann - Okubo mass relation among the octet baryons using fully-dynamical, mixed-action (domain-wall on rooted-staggered) lattice QCD calculations at a lattice spacing of b {approx} 0.125 fm and pion masses of m{sub pi} {approx} 290 MeV, 350 MeV, 490 MeV and 590 MeV. Deviations from the Gell-Mann - Okubo mass relation are found to be small at each quark mass.

  5. Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W.S.; Kung, Y.F.; Moritz, B.; Coslovich, G.; Kaindl, R.A.; Chuang, Y.D.; Moore, R.G.; Lu, D.H.; Kirchmann, P.S.; Robinson, J.S.; Minitti, M.P.; Dakovski, G.; Schlotter, W.F.; Turner, J.J.; Gerber, S.; Sasagawa, T.; Hussain, Z.; Shen, Z.X.; Devereaux, T.P.

    2017-03-13

    We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

  6. Clocking the anisotropic lattice dynamics of multi-walled carbon nanotubes by four-dimensional ultrafast transmission electron microscopy

    Science.gov (United States)

    Cao, Gaolong; Sun, Shuaishuai; Li, Zhongwen; Tian, Huanfang; Yang, Huaixin; Li, Jianqi

    2015-02-01

    Recent advances in the four-dimensional ultrafast transmission electron microscope (4D-UTEM) with combined spatial and temporal resolutions have made it possible to directly visualize structural dynamics of materials at the atomic level. Herein, we report on our development on a 4D-UTEM which can be operated properly on either the photo-emission or the thermionic mode. We demonstrate its ability to obtain sequences of snapshots with high spatial and temporal resolutions in the study of lattice dynamics of the multi-walled carbon nanotubes (MWCNTs). This investigation provides an atomic level description of remarkable anisotropic lattice dynamics at the picosecond timescales. Moreover, our UTEM measurements clearly reveal that distinguishable lattice relaxations appear in intra-tubular sheets on an ultrafast timescale of a few picoseconds and after then an evident lattice expansion along the radial direction. These anisotropic behaviors in the MWCNTs are considered arising from the variety of chemical bonding, i.e. the weak van der Waals bonding between the tubular planes and the strong covalent sp2-hybridized bonds in the tubular sheets.

  7. Effect of nanocrystallinity on lattice dynamics in Bi{sub 2}Te{sub 3} based thermoelectrics

    Energy Technology Data Exchange (ETDEWEB)

    Klobes, B. [Juelich Centre for Neutron Science JCNS and Peter Gruenberg Institute PGI, JARA-FIT, Forschungszentrum Juelich GmbH, Juelich (Germany); Bessas, D. [European Synchrotron Radiation Facility, Grenoble (France); Juranyi, F. [Laboratory for Neutron Scattering, Paul Scherrer Institut, Villigen (Switzerland); Goerlitz, H.; Pacheco, V. [Fraunhofer Institute for Manufacturing Technology and Advanced Materials (IFAM-DD), Dresden (Germany); Hermann, R.P. [Juelich Centre for Neutron Science JCNS and Peter Gruenberg Institute PGI, JARA-FIT, Forschungszentrum Juelich GmbH, Juelich (Germany); Faculte des Sciences, Universite de Liege (Belgium)

    2015-01-01

    The lattice dynamics in as-cast and nanocrystalline thermoelectric Bi{sub 2}Te{sub 3} based p-type and n-type material were investigated using inelastic neutron scattering. Generalized densities of phonon states show substantial agreement between the lattice dynamics in as-cast samples and previous studies. The lattice dynamics in the nanocrystalline materials differ significantly from its as-cast counterparts in the acoustic phonon regime. In nanocrystalline p-type and n-type compounds, the average acoustic phonon group velocity was found to be reduced to 80(5)% and 95(2)% of the value in as-cast material. It is argued that point-defect and strain contrast scattering may play an important role for the understanding of lattice thermal conductivity in (nanocrystalline) Bi{sub 2}Te{sub 3} based thermoelectrics beside the observed decrease of sound velocity. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Dynamic mean field theory for lattice gas models of fluids confined in porous materials: higher order theory based on the Bethe-Peierls and path probability method approximations.

    Science.gov (United States)

    Edison, John R; Monson, Peter A

    2014-07-14

    Recently we have developed a dynamic mean field theory (DMFT) for lattice gas models of fluids in porous materials [P. A. Monson, J. Chem. Phys. 128(8), 084701 (2008)]. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable states for fluids in pores and is especially useful for studying system exhibiting adsorption/desorption hysteresis. In this paper we discuss the extension of the theory to higher order by means of the path probability method (PPM) of Kikuchi and co-workers. We show that this leads to a treatment of the dynamics that is consistent with thermodynamics coming from the Bethe-Peierls or Quasi-Chemical approximation for the equilibrium or metastable equilibrium states of the lattice model. We compare the results from the PPM with those from DMFT and from dynamic Monte Carlo simulations. We find that the predictions from PPM are qualitatively similar to those from DMFT but give somewhat improved quantitative accuracy, in part due to the superior treatment of the underlying thermodynamics. This comes at the cost of greater computational expense associated with the larger number of equations that must be solved.

  9. Wave packet dynamics in one-dimensional linear and nonlinear generalized Fibonacci lattices.

    Science.gov (United States)

    Zhang, Zhenjun; Tong, Peiqing; Gong, Jiangbin; Li, Baowen

    2011-05-01

    The spreading of an initially localized wave packet in one-dimensional linear and nonlinear generalized Fibonacci (GF) lattices is studied numerically. The GF lattices can be classified into two classes depending on whether or not the lattice possesses the Pisot-Vijayaraghavan property. For linear GF lattices of the first class, both the second moment and the participation number grow with time. For linear GF lattices of the second class, in the regime of a weak on-site potential, wave packet spreading is close to ballistic diffusion, whereas in the regime of a strong on-site potential, it displays stairlike growth in both the second moment and the participation number. Nonlinear GF lattices are then investigated in parallel. For the first class of nonlinear GF lattices, the second moment of the wave packet still grows with time, but the corresponding participation number does not grow simultaneously. For the second class of nonlinear GF lattices, an analogous phenomenon is observed for the weak on-site potential only. For a strong on-site potential that leads to an enhanced nonlinear self-trapping effect, neither the second moment nor the participation number grows with time. The results can be useful in guiding experiments on the expansion of noninteracting or interacting cold atoms in quasiperiodic optical lattices.

  10. Strong-Isospin Violation in the Neutron-Proton Mass Difference from Fully-Dynamical Lattice QCD and PQQCD

    Energy Technology Data Exchange (ETDEWEB)

    Silas Beane; Konstantinos Orginos; Martin Savage

    2007-04-01

    We determine the strong-isospin violating component of the neutron-proton mass difference from fully-dynamical lattice QCD and partially-quenched QCD calculations of the nucleon mass, constrained by partially-quenched chiral perturbation theory at one-loop level. The lattice calculations were performed with domain-wall valence quarks on MILC lattices with rooted staggered sea-quarks at a lattice spacing of b = 0.125 fm, lattice spatial size of L = 2.5 fm and pion masses ranging from m{sub {pi}} {approx} 290 MeV to {approx} 350 MeV. At the physical value of the pion mass, we predict M{sub n}-M{sub p}|{sup d-u} = 2.26 {+-} 0.57 {+-} 0.42 {+-} 0.10 MeV where the first error is statistical, the second error is due to the uncertainty in the ratio of light-quark masses, {eta} = m{sub u}/m{sub d}, determined by MILC, and the third error is an estimate of the systematic due to chiral extrapolation.

  11. Interplay of structural instability and lattice dynamics in Ni{sub 2}MnAl shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mehaddene, T.

    2007-02-12

    The work presented here is devoted to investigate the interplay of lattice dynamics and structural instability in Ni{sub 2}MnAl shape memory alloys. Inelastic neutron scattering is used to get more insight on the dynamic precursors of structural instability in Ni{sub 2}MnAl. Differential Scanning Calorimetry was used to characterise the martensitic transition in Ni{sub 2}MnAl alloys. Effects of composition and heat treatments have been investigated. The measured martensitic transition temperature in Ni-Mn-Al alloys depends linearly on the valence electron concentration. Two single crystals with different compositions have been succesfully grown using the Czochralski technique. Acoustic and optical phonon modes have been measured at room temperature in the high symmetry directions of the cubic B2 phase. The force constants have been fitted to the measured data using the Born-von Karman model. The character of the phonon softening measured in Ni{sub 2}MnAl corresponds to the pattern of atomic displacements of the modulations 2M, 10M, 12M and 14M observed in bulk and thin-films of Ni{sub 2}MnAl. The effect of the composition on the lattice instability has been investigated by measuring normal modes of vibration in two different crystals, Ni{sub 51}Mn{sub 18}Al{sub 31} and Ni{sub 53}Mn{sub 22}Al{sub 25}, with e/a ratios of 7.29 and 7.59 respectively. The stabilisation of a single L2{sub 1} phase in Ni{sub 2}MnAl by annealing a Ni{sub 51}Mn{sub 18}Al{sub 31} single crystal at 673 K during 45 days has been attempted. Despite of the long-time annealing, a single L2{sub 1} phase could not be stabilised because of either a slow diffusion kinetics or the establishment of an equilibrium between the L2{sub 1} and the B2 phases. Phonon measurements of the TA{sub 2}[{xi}{xi}0] branch in the annealed sample revealed a substantial effect. The wiggle, associated with the anomalous softening, is still present but the degree of softening is smaller below 673 K and changes

  12. Optical properties, lattice dynamics, and structural phase transition in hexagonal 2 H -BaMn O3 single crystals

    Science.gov (United States)

    Stanislavchuk, T. N.; Litvinchuk, A. P.; Hu, Rongwei; Jeon, Young Hun; Ji, Sung Dae; Cheong, S.-W.; Sirenko, A. A.

    2015-10-01

    Optical properties and lattice dynamics of hexagonal 2 H -BaMn O3 single crystals are studied experimentally in a wide temperature range by means of rotating analyzer ellipsometry and Raman scattering. The magnitude of the direct electronic band gap is found to be Eg=3.2 eV . At room temperature the far-infrared (IR) ellipsometry spectra reveal six IR-active phonons; two of them are polarized along the c axis and four are polarized within the a-b plane. Seven phonon modes are identified in the Raman scattering experiments. Group theoretical mode analysis and complementary density functional theory lattice dynamics calculations are consistent with the 2 H -BaMn O3 structure belonging to the polar P 63m c space group at room temperature. All observed vibrational modes are assigned to specific eigenmodes of the lattice. The neutron diffraction measurements reveal a structural phase transition upon cooling below TC=130 ±5 K , which is accompanied by a lattice symmetry change from P 63m c to P 63c m . Simultaneously, at temperatures below TC several additional IR- and Raman-active modes are detected in experimental spectra. This confirms the occurrence of a structural transition, which is possibly associated with the appearance of electrical polarization along the c axis and a previously known tripling of the primitive cell volume at low temperatures.

  13. First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides.

    Science.gov (United States)

    Wojdeł, Jacek C; Hermet, Patrick; Ljungberg, Mathias P; Ghosez, Philippe; Íñiguez, Jorge

    2013-07-31

    We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. We mimic the traditional solid-state approach to the investigation of vibrational spectra, i.e., we start from a suitably chosen reference configuration of the compound and describe its energy as a function of arbitrary atomic distortions by means of a Taylor series. Such a form of the potential-energy surface is general, trivial to formulate for any material, and physically transparent. Further, such models involve clear-cut approximations, their precision can be improved in a systematic fashion, and their simplicity allows for convenient and practical strategies to compute/fit the potential parameters. We illustrate our scheme with two challenging cases in which the model potential is strongly anharmonic, namely, the ferroic perovskite oxides PbTiO3 and SrTiO3. Studying these compounds allows us to better describe the connection between the so-called effective-Hamiltonian method and ours (which may be seen as an extension of the former), and to show the physical insight and predictive power provided by our approach-e.g., we present new results regarding the factors controlling phase-transition temperatures, novel phase transitions under elastic constraints, an improved treatment of thermal expansion, etc.

  14. Lattice dynamics and thermal transport in multiferroic CuCrO2

    Science.gov (United States)

    Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; Said, Ayman; Ehlers, Georg; Abernathy, Douglas L.; Huq, Ashfia; Kirkham, Melanie; Zhou, Haidong; Delaire, Olivier

    2017-02-01

    Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Néel temperature for long-range antiferromagnetic order, TN≃24 K . Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.

  15. Wind Pressure Distribution and Wind-induced Dynamic Response for Spatial Groined Latticed Vaults

    Institute of Scientific and Technical Information of China (English)

    MA Jun; ZHOU Dai; BAO Yan

    2008-01-01

    The wind pressure distribution and wind-induced vibration responses of long-span spatial groined latticed vaults (SGLVs) were numerically simulated, which always are ones of the most important problems in the structural wind resistance design. Incompressible visco-fluid model was introduced, and the standard k-εtwo equation model and semi-implicit method for pressure linked equation (SIMPLE) were used to describe the flow turbulence. Furthermore, the structural dynamic equation was set up, which is solved by Newmark-β method. And several sort of wind-induced vibration coefficients such as the wind-induced vibration coefficient corresponding to the nodal displacement responses and wind loads were suggested. In the numerical simulation where the SGLV consisting of the cylindrical sectors with different curved surface was chosen as the example,the influence on the relative wind pressure distribution and structural wind-induced vibration responses of the closed or open SGLV caused by such parameters as the number of cylindrical sectors, structural curvature and the ratio of rise to span was investigated. Finally, some useful conclusions on the local wind pressure distribution on the structural surface and the wind-induced vibration coefficients of SGLV were developed.

  16. First principles analysis of lattice dynamics for Fe-based superconductors and entropically-stabilized phases

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Steven [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.

  17. Lattice and spin dynamics in a low-symmetry antiferromagnet NiWO4

    Science.gov (United States)

    Prosnikov, M. A.; Davydov, V. Yu.; Smirnov, A. N.; Volkov, M. P.; Pisarev, R. V.; Becker, P.; Bohatý, L.

    2017-07-01

    Lattice and magnetic dynamics of NiWO4 single crystals were studied with the use of polarized Raman spectroscopy in a wide temperature range of 10-300 K including the antiferromagnetic ordering temperature TN=62 K. Static magnetic measurements were used for characterizing the single crystals. All Raman-active phonons predicted by the group theory were observed and characterized. Magnetic symmetry analysis was used to determine possible magnetic space groups for NiWO4 which can be also applied to any other isostructural crystal with the same magnetic propagation vector k =(1 /2 ,0 ,0 ) . Although the magnetic structure of NiWO4 is relatively simple, a rich set of narrow and broad magnetic excitations with different polarization properties and temperature behavior in the very broad frequency range of 10-200 cm-1 was observed, with some modes surviving at temperatures much higher than TN up to 220 K. Part of the magnetic excitations were identified as acoustic and optical spin-wave branches which allowed us to construct exchange structure and estimate exchange and anisotropy constants with the use of linear spin-wave theory.

  18. Spin dynamics of S = 1/2 kagome lattice antiferromagnets observed by high-field ESR

    Energy Technology Data Exchange (ETDEWEB)

    Ohta, Hitoshi [Molecular Photoscience Research Center, Kobe University, Kobe 657-8501 (Japan); Graduate School of Science, Kobe University, Kobe 657-8501 (Japan); Zhang, Wei-min [Graduate School of Science, Kobe University, Kobe 657-8501 (Japan); Okubo, Susumu; Fujisawa, Masashi [Molecular Photoscience Research Center, Kobe University, Kobe 657-8501 (Japan); Sakurai, Takahiro [Center for Supports to Research and Education Activities, Kobe University, Kobe 657-8501 (Japan); Okamoto, Yoshihiko; Yoshida, Hiroyuki; Hiroi, Zenji [Institute for Solid State Physics (ISSP), University of Tokyo, Kashiwa, Chiba 277-8581 (Japan)

    2010-03-15

    Due to the existence of strong spin frustration in a system, the spin dynamics of S = 1/2 kagome lattice antiferromagnet at low temperature has attracted much interest. High-field ESR has been measured on its model substances, Cu{sub 3}V{sub 2}O{sub 7}(OH){sub 2} . 2H{sub 2}O (volborthite) and BaCu{sub 3}V{sub 2}O{sub 3}(OH){sub 2} (vesignieite), down to 1.8 K using pulsed magnetic fields up to 16 T. The measurements are performed for 160 and 315 GHz using polycrys-talline samples. Although both samples showed the g-shift and the change of linewidth at low temperature, volborthite showed a small gap excitation of the order of 40 GHz (1.9 K) while vesignieite showed a paramagnetic behavior down to 1.9 K. Observed difference will be discussed in connection with the crystal structure, and the possible spin liquid state in vesignieite will be discussed. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  19. First-principles study of the electronic, optical properties and lattice dynamics of tantalum oxynitride.

    Science.gov (United States)

    Li, Pan; Fan, Weiliu; Li, Yanlu; Sun, Honggang; Cheng, Xiufeng; Zhao, Xian; Jiang, Minhua

    2010-08-01

    First-principles calculations of the electronic, optical properties and lattice dynamics of tantalum oxynitride are performed with the density functional theory plane-wave pseudopotential method. The analysis of the electronic structure shows a covalent nature in Ta-N bonds and Ta-O bonds. The hybridization of anion 2p and Ta 5d states results in enhanced dispersion of the valence band, raising the top of the valence band and leading to the visible-light response in TaON. It has a high dielectric constant, and the anisotropy is displayed obviously in the lower energy region. Our calculation indicated that TaON has excellent dielectric properties along [010] direction. Various optical properties, including the reflectivity, absorption coefficient, refractive index, and the energy-loss spectrum are derived from the complex dielectric function. We also present phonon dispersion relation, zone-center optical mode frequency, density of phonon states, and some thermodynamic properties. The experimental IR modes (B(u) at 808 cm(-1) and A(u) at 863 cm(-1)) are reproduced well and assigned to a combination of stretching and bending vibrations for the Ta-N bond and Ta-O bond. The thermodynamic properties of TaON, such as heat capacity and Debye temperature, which were important parameters for the measurement of crystal physical properties, were first given for reference. Our investigations provide useful information for the potential application of this material.

  20. Topological dynamics and current-induced motion in a skyrmion lattice

    Science.gov (United States)

    Martinez, J. C.; Jalil, M. B. A.

    2016-03-01

    We study the Thiele equation for current-induced motion in a skyrmion lattice through two soluble models of the pinning potential. Comprised by a Magnus term, a dissipative term and a pinning force, Thiele’s equation resembles Newton’s law but in virtue of the topological character to the first, it differs significantly from Newtonian mechanics and because the Magnus force is dominant, unlike its mechanical counterpart—the Coriolis force—skyrmion trajectories do not necessarily have mechanical counterparts. This is important if we are to understand skyrmion dynamics and tap into its potential for data-storage technology. We identify a pinning threshold velocity for the one-dimensional pinning potential and for a two-dimensional attractive potential we find a pinning point and the skyrmion trajectories toward that point are spirals whose frequency (compare Kepler’s second law) and amplitude-decay depend only on the Gilbert constant and potential at the pinning point. Other scenarios, e.g. other choices of initial spin velocity, a repulsive potential, etc are also investigated.

  1. Wave-packet dynamics in one-dimensional nonlinear Schroedinger lattices: local vs. nonlocal nonlinear effects

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Ba Phi [Central University of Construction, Tuy Hoa (Viet Nam); Kim, Ki Hong [Ajou University, Suwon (Korea, Republic of)

    2014-02-15

    We study numerically the dynamics of an initially localized wave packet in one-dimensional nonlinear Schroedinger lattices with both local and nonlocal nonlinearities. Using the discrete nonlinear Schroedinger equation generalized by including a nonlocal nonlinear term, we calculate four different physical quantities as a function of time, which are the return probability to the initial excitation site, the participation number, the root-mean-square displacement from the excitation site and the spatial probability distribution. We investigate the influence of the nonlocal nonlinearity on the delocalization to self-trapping transition induced by the local nonlinearity. In the non-self-trapping region, we find that the nonlocal nonlinearity compresses the soliton width and slows down the spreading of the wave packet. In the vicinity of the delocalization to self-trapping transition point and inside the self-trapping region, we find that a new kind of self-trapping phenomenon, which we call partial self-trapping, takes place when the nonlocal nonlinearity is sufficiently strong.

  2. Achieving tunable surface tension in the pseudopotential lattice Boltzmann modeling of interface dynamics

    CERN Document Server

    Li, Q

    2013-01-01

    In this paper, we aim to address an important issue about the pseudopotential lattice Boltzmann (LB) model, which has attracted much attention as a mesoscopic model for simulating interfacial dynamics of complex fluids, but suffers from the problem that the surface tension cannot be tuned independently of the density ratio. In the literature, a multi-range potential was devised to adjust the surface tension [Sbragaglia et al., Phys. Rev. E, 2007, 75, 026702; Sbragaglia et al. Soft Matter, 2012, 8, 10773]. However, this approach was found to be unable to keep the density ratio unchanged when the surface tension is adjusted. An alternative approach is therefore proposed in the present work. The basic strategy is to add a new source term to the LB equation so as to tune the surface tension of the pseudopotential LB model. The proposed approach can guarantee that the adjustment of the surface tension does not affect the mechanical stability condition of the pseudopotential LB model, and thus provides a separate c...

  3. Lattice and magnetic dynamics in perovskite Y1 -xLaxTiO3

    Science.gov (United States)

    Li, Bing; Louca, Despina; Niedziela, Jennifer; Li, Zongyao; Zhang, Libin; Zhou, Jianshi; Goodenough, John B.

    2016-12-01

    Inelastic neutron scattering combined with the dynamic pair density function (DPDF) analysis were used to investigate the magnetic and lattice dynamics in the orbitally active Y1 -xLaxTiO3 as it crosses the antiferromagnetic (AFM) to ferromagnetic (FM) phase boundary. Upon doping, the FM state present in YTiO3 is suppressed on approaching a critical concentration of xc˜0.3 in which TC≃0 , and is replaced by the AFM phase of LaTiO3. Below xc, magnetic scattering from spin waves is dominant at low energies. At xc with a TC≃0 , magnetic scattering is also observed and is most likely due to AFM fluctuations. At the same time, local atomic fluctuations extending to 50 meV are observed above and below the magnetic transitions from 0 ≤x ≤1 that show distinct characteristics with x . From Y to La, a clear difference is observed in the phonon density of states as a function of doping as well. At x =0.15 and 0.3, low-energy modes involving predominantly the rare-earth ion become suppressed with increasing temperature, while in x =1 , strong suppression of phonon modes across a wide range in energy is observed above TN. It is likely that in the Y heavy samples, phonon modes below 20 meV have a stronger influence on the orbital excitations, while in LaTiO3, a strong phonon dependence is observed upon cooling up to TN.

  4. Thermal conductivity prediction of nanoscale phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique

    Directory of Open Access Journals (Sweden)

    Charles M. Reinke

    2011-12-01

    Full Text Available Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.

  5. Thermal conductivity prediction of nanoscale phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique

    Science.gov (United States)

    Reinke, Charles M.; Su, Mehmet F.; Davis, Bruce L.; Kim, Bongsang; Hussein, Mahmoud I.; Leseman, Zayd C.; Olsson-III, Roy H.; El-Kady, Ihab

    2011-12-01

    Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC) can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.

  6. A far infrared study of the lattice dynamics of nickel(II) iodide (NiI2).

    NARCIS (Netherlands)

    Kuindersma, S. R.; Mueller, W. R.; Rautenberg, M.

    1978-01-01

    The lattice dynamics of NiI2 was studied at 4.2-300 K. The anisotropy of the oscillatory parameters is due to long-range Coulomb interactions. The polarizabilities were calcd as 5.6 × 10-24 for I- and 2.1 × 10-24 cm3 for Ni2+. The Szigeti effective charge is 0.30, indicating a large degree of

  7. A far infrared study of the lattice dynamics of nickel(II) iodide (NiI2).

    NARCIS (Netherlands)

    Kuindersma, S. R.; Mueller, W. R.; Rautenberg, M.

    1978-01-01

    The lattice dynamics of NiI2 was studied at 4.2-300 K. The anisotropy of the oscillatory parameters is due to long-range Coulomb interactions. The polarizabilities were calcd as 5.6 × 10-24 for I- and 2.1 × 10-24 cm3 for Ni2+. The Szigeti effective charge is 0.30, indicating a large degree of covale

  8. All-electrical detection of spin dynamics in magnetic antidot lattices by the inverse spin Hall effect

    Energy Technology Data Exchange (ETDEWEB)

    Jungfleisch, Matthias B., E-mail: jungfleisch@anl.gov; Zhang, Wei; Ding, Junjia; Jiang, Wanjun; Pearson, John E.; Hoffmann, Axel [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Sklenar, Joseph [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States); Ketterson, John B. [Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)

    2016-02-01

    The understanding of spin dynamics in laterally confined structures on sub-micron length scales has become a significant aspect of the development of novel magnetic storage technologies. Numerous ferromagnetic resonance measurements, optical characterization by Kerr microscopy and Brillouin light scattering spectroscopy, and x-ray studies were carried out to detect the dynamics in patterned magnetic antidot lattices. Here, we investigate Oersted-field driven spin dynamics in rectangular Ni{sub 80}Fe{sub 20}/Pt antidot lattices with different lattice parameters by electrical means and compare them to micromagnetic simulations. When the system is driven to resonance, a dc voltage across the length of the sample is detected that changes its sign upon field reversal, which is in agreement with a rectification mechanism based on the inverse spin Hall effect. Furthermore, we show that the voltage output scales linearly with the applied microwave drive in the investigated range of powers. Our findings have direct implications on the development of engineered magnonics applications and devices.

  9. Lattice dynamics and electron/phonon interactions in epitaxial transition-metal nitrides

    Science.gov (United States)

    Mei, Antonio Rodolph Bighetti

    Transition metal (TM) nitrides, due to their unique combination of remarkable physical properties and simple NaCl structure, are presently utilized in a broad range of applications and as model systems in the investigation of complex phenomena. Group-IVB nitrides TiN, ZrN, and HfN have transport properties which include superconductivity and high electrical conductivity; consequentially, they have become technologically important as electrodes and contacts in the semiconducting and superconducting industries. The Group-VB nitride VN, which exhibits enhanced ductility, is a fundamental component in superhard and tough nanostructured hard coatings. In this thesis, I investigate the lattice dynamics responsible for controlling superconductivity and electrical conductivities in Group-IVB nitrides and elasticity and structural stability of the NaCl-structure Group-VB nitride VN. Our group has already synthesized high-quality epitaxial TiN, HfN, and CeN layers on MgO(001) substrates. By irradiating the growth surface with high ion fluxes at energies below the bulk lattice-atom displacement threshold, dense epitaxial single crystal TM nitride films with extremely smooth surfaces have been grown using ultra-high vacuum magnetically-unbalanced magnetron sputter deposition. Using this approach, I completed the Group-IVB nitride series by growing epitaxial ZrN/MgO(001) films and then grew Group-VB nitride VN films epitaxially on MgO(001), MgO(011), and MgO(111). The combination of high-resolution x-ray diffraction (XRD) reciprocal lattice maps (RLMs), high-resolution cross-sectional transmission electron microscopy (HR-XTEM), and selected-area electron diffraction (SAED) show that single-crystal stoichiometric ZrN films grown at 450 °C are epitaxially oriented cube-on-cube with respect to their MgO(001) substrates, (001) ZrN||(001)MgO and [100]ZrN||[100]MgO. The layers are essentially fully relaxed with a lattice parameter of 0.4575 nm. X-ray reflectivity results reveal that

  10. The pion form factor from lattice QCD with two dynamical flavours

    Energy Technology Data Exchange (ETDEWEB)

    Broemmel, D. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie]|[Regensburg Univ. (Germany). Inst. fuer Physik 1 - Theoretische Physik; Diehl, M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie; Goeckeler, M. [Regensburg Univ. (DE). Inst. fuer Physik 1 - Theoretische Physik] (and others)

    2006-08-15

    We compute the electromagnetic form factor of the pion using non-perturbatively O(a) improved Wilson fermions. The calculations are done for pion masses down to 400 MeV and for lattice spacings of 0.07-0.11 fm. We check for finite size effects by repeating some of the measurements on smaller lattices. The large number of lattice parameters we use allows us to extrapolate to the physical point. For the square of the charge radius we find left angle r{sup 2} right angle =0.440(19) fm{sup 2}, in good agreement with experiment. (orig.)

  11. First-principles study of lattice dynamics, structural phase transition, and thermodynamic properties of barium titanate

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huai-Yong; Zhao, Ying-Qin; Lu, Qing [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Zeng, Zhao-Yi [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education

    2016-11-01

    Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO{sub 3}) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO{sub 3} and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO{sub 3} among four phases and the thermodynamic properties of BaTiO{sub 3} in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral → orthorhombic → tetragonal → cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient α{sub V}, heat capacity C{sub V}, Grueneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO{sub 3} are estimated from 0 K to 200 K.

  12. Soft mode characteristics of up-up-down-down spin chains: The role of exchange interactions on lattice dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y. J. [School of Physics and Electronic Engineering, Jiangsu Second Normal University, Nanjing 210013 (China); Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Gao, Y. J.; Ge, C. N [School of Physics and Electronic Engineering, Jiangsu Second Normal University, Nanjing 210013 (China); Guo, Y. Y. [College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210003 (China); Yan, Z. B.; Liu, J.-M., E-mail: liujm@nju.edu.cn [Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China)

    2015-05-07

    In this work, the dynamics of a diatomic chain is investigated with ↑↑↓↓ spin order in which the dispersion relation characterizes the effect of magnetic interactions on the lattice dynamics. The optical or acoustic mode softening in the center or boundary of the Brillouin zone can be observed, indicating the transitions of ferroelectric state, antiferromagnetic state, or ferroelastic state. The coexistence of the multiferroic orders related to the ↑↑↓↓ spin order represents a type of intrinsic multiferroic with strong ferroelectric order and different microscopic mechanisms.

  13. Efficiency of rejection-free methods for dynamic Monte Carlo studies of off-lattice interacting particles

    KAUST Repository

    Guerra, Marta L.

    2009-02-23

    We calculate the efficiency of a rejection-free dynamic Monte Carlo method for d -dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential r-p. Theoretically we find the algorithmic efficiency in the limit of low temperatures and/or high densities is asymptotically proportional to ρ (p+2) /2 T-d/2 with the particle density ρ and the temperature T. Dynamic Monte Carlo simulations are performed in one-, two-, and three-dimensional systems with different powers p, and the results agree with the theoretical predictions. © 2009 The American Physical Society.

  14. Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y₂O₃.

    Science.gov (United States)

    Jonane, Inga; Lazdins, Karlis; Timoshenko, Janis; Kuzmin, Alexei; Purans, Juris; Vladimirov, Pavel; Gräning, Tim; Hoffmann, Jan

    2016-03-01

    The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.

  15. Chiral Edge Mode in the Coupled Dynamics of Magnetic Solitons in a Honeycomb Lattice

    Science.gov (United States)

    Kim, Se Kwon; Tserkovnyak, Yaroslav

    2017-08-01

    Motivated by a recent experimental demonstration of a chiral edge mode in an array of spinning gyroscopes, we theoretically study the coupled gyration modes of topological magnetic solitons, vortices and magnetic bubbles, arranged as a honeycomb lattice. The soliton lattice under suitable conditions is shown to support a chiral edge mode like its mechanical analogue, the existence of which can be understood by mapping the system to the Haldane model for an electronic system. The direction of the chiral edge mode is associated with the topological charge of the constituent solitons, which can be manipulated by an external field or by an electric-current pulse. The direction can also be controlled by distorting the honeycomb lattice. Our results indicate that the lattices of magnetic solitons can serve as reprogrammable topological metamaterials.

  16. Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu{sub 4}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Debbichi, Lamjed, E-mail: debbichilamjed@yahoo.fr [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 Université de Bourgogne – CNRS, BP 47870, F-21078 Dijon (France); Marco de Lucas, Maria C., E-mail: delucas@u-bourgogne.fr [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 Université de Bourgogne – CNRS, BP 47870, F-21078 Dijon (France); Krüger, Peter, E-mail: pkruger@chiba-u.jp [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 Université de Bourgogne – CNRS, BP 47870, F-21078 Dijon (France); Nanomaterial Science Department, Chiba University, Chiba 263-8522 (Japan)

    2014-11-14

    An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu{sub 4}O{sub 3} is reported. The insulating, mixed-valence character of Cu{sub 4}O{sub 3} is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3d hole states. Exchange coupling constants between Cu{sup 2+} ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu{sup +}, Cu{sup 2+} and O. The thermodynamic stability of Cu{sub 4}O{sub 3} is investigated by calculating the free energy of the decomposition reaction into CuO and Cu{sub 2} O as a function of temperature. The results agree with the available experimental data and indicate that the vibrational entropy plays an essential role for the decomposition reaction, which occurs at elevated temperatures. - Highlights: • Antiferromagnetic frustration confirmed by calculating exchange coupling constants. • Mixed valency elucidated by analyzing spin-orbital character of hole states. • Main features of ab initio vibrational spectrum assigned to ionic species. • Vibrational entropy shown to be crucial for decomposition reaction of Cu{sub 4}O{sub 3}.

  17. Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering

    Science.gov (United States)

    Williams, G. Jackson; Lee, Sooheyong; Walko, Donald A.; Watson, Michael A.; Jo, Wonhuyk; Lee, Dong Ryeol; Landahl, Eric C.

    2016-12-01

    Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.

  18. LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Barrera, G.D. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); Departamento de Quimica, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, 9005 Comodoro Rivadavia (Argentina); Colognesi, D. [Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, via Madonna del Piano s.n.c., 50019 Sesto Fiorentino (Finland) (Italy); Mitchell, P.C.H. [School of Chemistry, University of Reading, RG6 6AD (United Kingdom); Ramirez-Cuesta, A.J. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); School of Chemistry, University of Reading, RG6 6AD (United Kingdom)], E-mail: a.j.ramirez-cuesta@rl.ac.uk

    2005-10-31

    In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.

  19. Quantum Measurement-induced Dynamics of Many-Body Ultracold Bosonic and Fermionic Systems in Optical Lattices

    CERN Document Server

    Mazzucchi, Gabriel; Caballero-Benitez, Santiago F; Elliott, Thomas J; Mekhov, Igor B

    2015-01-01

    Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Although the light is a key ingredient in such systems, its quantum properties are typically neglected, reducing the role of light to a classical tool for atom manipulation. Here we show how elevating light to the quantum level leads to novel phenomena, inaccessible in setups based on classical optics. Interfacing a many-body atomic system with quantum light opens it to the environment in an essentially nonlocal way, where spatial coupling can be carefully designed. The competition between typical processes in strongly correlated systems (local tunnelling and interaction) with global measurement backaction leads to novel multimode dynamics and the appearance of long-range correlated tunnelling capable of entangling distant lattices sites, even when tunnelling between neighbouring sites is suppressed by the quantum Zeno effect. We demonstrate both the break-up and protection of strongly interacting fermion ...

  20. Investigating the magnetovolume effect in isotropic body-centered-cubic iron using spin-lattice dynamics simulations

    Directory of Open Access Journals (Sweden)

    C. P. Chui

    2014-08-01

    Full Text Available The understanding of the magnetovolume effect lacks explicit consideration of spin-lattice coupling at the atomic level, despite abundant theoretical and experimental studies throughout the years. This research gap is filled by the recently developed spin-lattice dynamics technique implemented in this study, which investigates the magnetovolume effect of isotropic body-centered-cubic (BCC iron, a topic that has previously been subject to macroscopic analysis only. This approach demonstrates the magnetic anomaly followed by the volumetric changes associated with the effect, each characterized by the corresponding field-induced inflection temperature. The temperature of the heat capacity peaks is useful in determining the temperature for retarding the atomic volume increase. Moreover, this work shows the correlation between the effects of temperature and field strength in determining the equilibrium atomic volume of a ferromagnetic material under a magnetic field.

  1. Optically induced spin wave dynamics in [Co/Pd]{sub 8} antidot lattices with perpendicular magnetic anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Pal, S.; Das, K.; Barman, A., E-mail: abarman@ybose.res.in [Thematic Unit of Excellence on Nanodevice Technology and Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700 098 (India); Klos, J. W.; Gruszecki, P.; Krawczyk, M., E-mail: krawczyk@amu.edu.pl [Faculty of Physics, A. Mickiewicz University in Poznan, Umultowska 85, 61-614 Poznań (Poland); Hellwig, O. [San Jose Research Center, HGST, a Western Digital Company, 3403 Yerba Buena Rd., San Jose, California 95135 (United States)

    2014-10-20

    We present an all-optical time-resolved measurement of spin wave (SW) dynamics in a series of antidot lattices based on [Co(0.75 nm)/Pd(0.9 nm)]{sub 8} multilayer (ML) systems with perpendicular magnetic anisotropy. The spectra depend significantly on the areal density of the antidots. The observed SW modes are qualitatively reproduced by the plane wave method. The interesting results found in our measurements and calculations at small lattice constants can be attributed to the increase of areal density of the shells with modified magnetic properties probably due to distortion of the regular ML structure by the Ga ion bombardment and to increased coupling between localized modes. We propose and discuss the possible mechanisms for this coupling including exchange interaction, tunnelling, and dipolar interactions.

  2. Analytical methods for describing charged particle dynamics in general focusing lattices using generalized Courant-Snyder theory

    Directory of Open Access Journals (Sweden)

    Hong Qin

    2014-04-01

    Full Text Available The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parametrized using a generalized Courant-Snyder (CS theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or a U(2 element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Other components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space optics and phase space quantum mechanics has been recently realized. This gauge fixing also symmetrizes the generalized envelope equation and expresses the theory using only the generalized Twiss function β. The generalized phase advance completely determines the spectral and structural stability properties of a general focusing lattice. For structural stability, the generalized CS theory enables application of the Krein-Moser theory to greatly simplify the stability analysis. The generalized CS theory provides an effective tool to study coupled dynamics and to discover more optimized lattice designs in the larger parameter space of general focusing lattices.

  3. A study of lattice dynamics in iron-based superconductors by inelastic light scattering

    Energy Technology Data Exchange (ETDEWEB)

    Um, Youngje

    2013-12-13

    After the discovery of high temperature (high T{sub c}) superconductivity in copper oxide-based materials (cuprates) in 1986, this phenomenon was a unique property of the cuprates for more than 20 years. The origin of high T{sub c} superconductivity is still under debate. In 2008, high T{sub c} superconductivity was discovered in iron-based compounds. This discovery presents new opportunities for the development of a fundamental understanding of high T{sub c} superconductivity. Density functional calculations indicate a weak electron-phonon coupling strength in iron-based superconductors and these suggest that superconductivity is not mediated by phonons. However, experimental report of a large isotope effect of the iron atoms on the superconductivity T{sub c} suggests that phonons play an important role in iron-based superconductors. Motivated by these findings, this thesis presents a Raman scattering study of the lattice dynamics of the iron-based superconductors Fe{sub 1+y}Te{sub 1-x}Se{sub x}, LiFeAs and NaFe{sub 1-x}Co{sub x}As as a function of chemical composition and temperature. In Fe{sub 1+y}Te{sub 1-x}Se{sub x}, an unconventional linewidth broadening of the c-axis polarized Fe phonon of B{sub 1g} symmetry is found with decreasing temperature, which indicates an unusual coupling between the phonon and iron excessinduced magnetic fluctuations in this compound. In LiFeAs, the Raman scattering data provide evidence for a weak electron-phonon coupling, which is consistent with non-phonon mediated Cooper pairing in this compound. In NaFe{sub 1-x}Co{sub x}As, upon cooling two features are observed: (i) an unconventional linewidth broadening of several phonons, which is indicative of spin fluctuation-phonon coupling, and (ii) a superconductivity-induced phonon lineshape renormalization, which can not be explained by standard model calculations.

  4. Dynamic Effective Medium Theory for Two-Dimensional Non-Magnetic Metamaterial Lattices using Multipole Expansion

    CERN Document Server

    Chremmos, Ioannis; Giamalaki, Melpomeni; Yannopapas, Vassilios; Paspalakis, Emmanuel

    2014-01-01

    We present a formulation for deriving effective medium properties of infinitely periodic two-dimensional metamaterial lattice structures beyond the static and quasi-static limits. We utilize the multipole expansions, where the polarization currents associated with the supported Bloch modes are expressed via the electric dipole, magnetic dipole, and electric quadrupole moments per unit length. We then propose a method to calculate the Bloch modes based on the lattice geometry and individual unit element structure. The results revert to well-known formulas in the quasistatic limit and are useful for the homogenization of nanorod-type metamaterials which are frequently used in optical applications.

  5. The spin dynamics in distorted kagome lattices: a comparative Raman study.

    Science.gov (United States)

    Wulferding, D; Lemmens, P; Yoshida, H; Okamoto, Y; Hiroi, Z

    2012-05-01

    Despite the conceptional importance of realizing spin liquids in solid states only few compounds are known. On the other hand the effect of lattice distortions and anisotropies on the magnetic exchange topology and the fluctuation spectrum is an interesting problem. We compare the excitation spectra of the two s = 1/2 kagome lattice compounds, volborthite and vesignieite, using Raman scattering. We demonstrate that even small modifications of the crystal structure may have a huge effect on the phonon spectrum and low-temperature properties.

  6. Ultrafast electron, lattice and spin dynamics on rare earth metal surfaces. Investigated with linear and nonlinear optical techniques

    Energy Technology Data Exchange (ETDEWEB)

    Radu, I.E.

    2006-03-15

    This thesis presents the femtosecond laser-induced electron, lattice and spin dynamics on two representative rare-earth systems: The ferromagnetic gadolinium Gd(0001) and the paramagnetic yttrium Y(0001) metals. The employed investigation tools are the time-resolved linear reflectivity and second-harmonic generation, which provide complementary information about the bulk and surface/interface dynamics, respectively. The femtosecond laser excitation of the exchange-split surface state of Gd(0001) triggers simultaneously the coherent vibrational dynamics of the lattice and spin subsystems in the surface region at a frequency of 3 THz. The coherent optical phonon corresponds to the vibration of the topmost atomic layer against the underlying bulk along the normal direction to the surface. The coupling mechanism between phonons and magnons is attributed to the modulation of the exchange interaction J between neighbour atoms due to the coherent lattice vibration. This leads to an oscillatory motion of the magnetic moments having the same frequency as the lattice vibration. Thus these results reveal a new type of phonon-magnon coupling mediated by the modulation of the exchange interaction and not by the conventional spin-orbit interaction. Moreover, we show that coherent spin dynamics in the THz frequency domain is achievable, which is at least one order of magnitude faster than previously reported. The laser-induced (de)magnetization dynamics of the ferromagnetic Gd(0001) thin films have been studied. Upon photo-excitation, the nonlinear magneto-optics measurements performed in this work show a sudden drop in the spin polarization of the surface state by more than 50% in a <100 fs time interval. Under comparable experimental conditions, the time-resolved photoemission studies reveal a constant exchange splitting of the surface state. The ultrafast decrease of spin polarization can be explained by the quasi-elastic spin-flip scattering of the hot electrons among spin

  7. Effects of spatial size, lattice doubling and source operator on the hadron spectrum with dynamical staggered quarks

    CERN Document Server

    Bitar, K M; Gottlieb, S; Heller, U M; Kennedy, A D; Kogut, J B; Krasnitz, A; Liu, W; Ogilvie, M C; Renken, R L; Sinclair, D K; Sugar, R L; Toussaint, D; Wang, K C; Bitar, Khalil M.; Gottlieb, Steven; Ogilvie, Michael C.

    1994-01-01

    We have extended our previous study of the lattice QCD spectrum with 2 flavors of staggered dynamical quarks at $6/g^2=5.6$ and $am_q=0.025$ and 0.01 to larger lattices, with better statistics and with additional sources for the propagators. The additional sources allowed us to estimate the $\\Delta$ mass and to measure the masses of all mesons whose operators are local in time. These mesons show good evidence for flavor symmetry restoration, except for the masses of the Goldstone and non-Goldstone pions. PCAC is observed in that $m_\\pi^2 \\propto m_q$, and $f_\\pi$ is estimated. Use of undoubled lattices removes problems with the pion propagator found in our earlier work. Previously we found a large change in the nucleon mass at a quark mass of $am_q=0.01$ when we increased the spatial size from 12 to 16. No such effect is observed at the larger quark mass, $am_q=0.025$. Two kinds of wall source were used, and we have found difficulties in getting consistent results for the nucleon mass between the two sources.

  8. Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wei, J. [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Kowloon Tong (Hong Kong); Liu, H.J., E-mail: phlhj@whu.edu.cn [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Cheng, L.; Zhang, J.; Jiang, P.H.; Liang, J.H.; Fan, D.D.; Shi, J. [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China)

    2017-05-10

    Highlights: • A simple but effective Morse potential is constructed to accurately describe the interatomic interactions of CuInTe{sub 2}. • The lattice thermal conductivity of CuInTe{sub 2} predicted by MD agrees well with those measured experimentally, as well as those calculated from phonon BTE. • Introducing Cd impurity or Cu vacancy can effectively reduce the lattice thermal conductivity of CuInTe{sub 2} and thus further enhance its thermoelectric performance. - Abstract: The lattice thermal conductivity of thermoelectric material CuInTe{sub 2} is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total energy calculations. In a broad temperature range from 300 to 900 K, our simulated results agree well with those measured experimentally, as well as those obtained from phonon Boltzmann transport equation. By introducing the Cd impurity or Cu vacancy, the thermal conductivity of CuInTe{sub 2} can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.

  9. Another mean field treatment in the strong coupling limit of lattice QCD

    CERN Document Server

    Ohnishi, Akira; Nakano, Takashi Z

    2010-01-01

    We discuss the QCD phase diagram in the strong coupling limit of lattice QCD by using a new type of mean field coming from the next-to-leading order of the large dimensional expansion. The QCD phase diagram in the strong coupling limit recently obtained by using the monomer-dimer-polymer (MDP) algorithm has some differences in the phase boundary shape from that in the mean field results. As one of the origin to explain the difference, we consider another type of auxiliary field, which corresponds to the point-splitting mesonic composite. Fermion determinant with this mean field under the anti-periodic boundary condition gives rise to a term which interpolates the effective potentials in the previously proposed zero and finite temperature mean field treatments. While the shift of the transition temperature at zero chemical potential is in the desirable direction and the phase boundary shape is improved, we find that the effects are too large to be compatible with the MDP simulation results.

  10. Up quark mass in lattice QCD with three light dynamical quarks and implications for strong CP invariance.

    Science.gov (United States)

    Nelson, Daniel R; Fleming, George T; Kilcup, Gregory W

    2003-01-17

    A standing mystery in the standard model is the unnatural smallness of the strong CP violating phase. A massless up quark has long been proposed as one potential solution. A lattice calculation of the constants of the chiral Lagrangian essential for the determination of the up quark mass, 2alpha(8)-alpha(5), is presented. We find 2alpha(8)-alpha(5)=0.29+/-0.18, which corresponds to m(u)/m(d)=0.410+/-0.036. This is the first such calculation using a physical number of dynamical light quarks, N(f)=3.

  11. Spin-lattice coupling induced weak dynamical magnetism in EuTiO3 at high temperatures

    Science.gov (United States)

    Guguchia, Z.; Keller, H.; Kremer, R. K.; Köhler, J.; Luetkens, H.; Goko, T.; Amato, A.; Bussmann-Holder, A.

    2014-08-01

    EuTiO3, which is a G-type antiferromagnet below TN=5.5 K, has some fascinating properties at high temperatures, suggesting that macroscopically hidden dynamically fluctuating weak magnetism exists at high temperatures. This conjecture is substantiated by magnetic field dependent magnetization measurements, which exhibit pronounced anomalies below 200 K becoming more distinctive with increasing magnetic field strength. Additional results from muon spin rotation experiments provide evidence for weak fluctuating bulk magnetism induced by spin-lattice coupling which is strongly supported in increasing magnetic field.

  12. Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com [Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24

    Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

  13. Dynamic treatment of ternary fission

    Science.gov (United States)

    Rubchenya, V. A.; Yavshits, S. G.

    1988-06-01

    The new dynamic model of light charged particle (LCP) formation in ternary fission is presented. The model is based on the assumption that light particles are formed as a result of two random neck ruptures during the time interval about one single-particle period. The connection of the final stage of ternary fission and of the saddle point descent stage was obtained in the framework of the density moments method. The analysis of LCP formation has shown that LCP mass and charge distributions are strongly governed by statistical nucleon exchange in the LCP-light fragment double system. New semiclassical expressions for the calculations of LCP yields and relative ternary fission probability are given. The results of calculations are in satisfactory agreement with the experimental data.

  14. Lattice dynamics and thermal conductivity of cesium chloride via first-principles investigation

    Science.gov (United States)

    He, Cui; Hu, Cui-E.; Zhang, Tian; Qi, Yuan-Yuan; Chen, Xiang-Rong

    2017-03-01

    The lattice thermal conductivity of CsCl crystal is theoretically investigated from a first-principles theoretical approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the harmonic and anharmonic interatomic force constants. Phonon frequencies, velocities, and specific heat capacity as well as anharmonic properties are then obtained and applied to calculate the bulk thermal conductivity of CsCl crystal at the temperatures ranging from 20 K to 700 K. The calculated lattice thermal conductivity 1.14 W/mK of CsCl at room temperature agrees well with the experimental value, demonstrating that this parameter-free approach can provide a good description for the thermal transport of this material. The RTA and iterative solution of BTE are both presented. Our results show that both methods can obtain the thermal conductivity successfully.

  15. Noether-type theorem for discrete nonconservative dynamical systems with nonregular lattices

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    We investigate Noether symmetries and conservation laws of the discrete nonconserved systems with nonregular lattices. The operators of discrete transformation and discrete differentiation to the right and left are introduced for the systems. Based on the invariance of discrete Hamilton action on nonregular lattices of the systems with the nonconserved forces under the infinitesimal transformations with respect to the time and generalized coordinates, we give the discrete analog of generalized variational formula. From this formula we derive the discrete analog of generalized Noether-type identity, and then we present the generalized quasi-extremal equations and properties of these equations for the systems. We also obtain the discrete analog of Noether-type conserved laws and the discrete analog of generalized Noether theorems for the systems. We discuss an example to illustrate these results.

  16. Noether-type theory for discrete mechanico-electrical dynamical systems with nonregular lattices

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    We investigate Noether symmetries and conservation laws of the discrete mechanico-electrical systems with nonregular lattices.The operators of discrete transformation and discrete differentiation to the right and left are introduced for the systems.Based on the invariance of discrete Hamilton action on nonregular lattices of the systems with the dissipation forces under the infinitesimal transformations with respect to the time,generalized coordinates and generalized charge quantities,we work out the discrete analog of the generalized variational formula.From this formula we derive the discrete analog of generalized Noether-type identity,and then we present the generalized quasi-extremal equations and properties of these equations for the systems.We also obtain the discrete analog of Noether-type conserved laws and the discrete analog of generalized Noether theorems for the systems.Finally we use an example to illustrate these results.

  17. Anisotropic Hubbard model on a triangular lattice - spin dynamics in HoMnO3

    Indian Academy of Sciences (India)

    Saptarshi Ghosh; Avinash Singh

    2008-01-01

    The recent neutron scattering data for spin-wave dispersion in HoMnO3 are well-described by an anisotropic Hubbard model on a triangular lattice with a planar (XY) spin anisotropy. Best fit indicates that magnetic excitations in HoMnO3 correspond to the strong-coupling limit / > ∼ 15, with planar exchange energy = 42/ ≃ 2.5 meV and planar anisotropy ≃ 0.35 meV.

  18. On the lattice dynamics of metallic hydrogen and other Coulomb systems

    Science.gov (United States)

    Beck, H.; Straus, D.

    1975-01-01

    Numerical results for the phonon spectra of metallic hydrogen and other Coulomb systems in cubic lattices are presented. In second order in the electron-ion interaction, the behavior of the dielectric function of the interacting electron gas for arguments around the seond Fermi harmonic leads to drastic Kohn anomalies and even to imaginary phonon frequencies. Third-order band-structure corrections are also calculated. Properties of self-consistent phonons and the validity of the adiabatic approximation are discussed.

  19. Electronic structure, lattice dynamics and thermoelectric properties of silicon nanosphere-nanoribbon layered structure from first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Peng-Xian, E-mail: pengxian_lu@haut.edu.cn; Xia, Yi

    2017-05-01

    How to further optimize the thermoelectric figure of merit of silicon (Si) nanostructure? Constructing the layered structure composed of two different Si nano morphologies should be viewed an effective approach. The figure of merit of the layered structure could be further optimized by tuning the different contribution from the composed nano morphologies on the electron and phonon transport. In order to reveal the thermoelectric transport mechanism, the electronic structure, the lattice dynamics and the thermoelectric properties of Si nanosphere, Si nanoribbon and the layered structure composed of the two nano morphologies were investigated through first-principles calculation, lattice dynamics simulation and Boltzmann transport theory. The results suggest that the figure of merit of the layered structure is improved significantly in whole although its specific thermoelectric parameters are unsatisfactory as compared to the single nano morphologies. Therefore we provide a complete understanding on the thermoelectric transport of the layered structure and an effective route to further optimize the figure of merit of Si nanostructure.

  20. Ultrafast IR spectroscopic study of coherent phonons and dynamic spin-lattice coupling in multiferroic LuMnO3

    Science.gov (United States)

    Jang, Kyeong-Jin; Lim, Jongseok; Ahn, Jaewook; Kim, Ji-Hee; Yee, Ki-Ju; Ahn, Jai Seok; Cheong, Sang-Wook

    2010-02-01

    The concurrent existence of ferroelectricity and magnetism within a single crystalline system characterizes the multiferroic materials discovered in recent years. To understand and develop the multiferroic phenomenon, we need to investigate the unusual coupling between spin and lattice degrees of freedom. Spins in multiferroics are expected to be elastically coupled to phonons. Therefore, the time-dependent study can be a crucial factor in understanding the coupled dynamics. Here, we report the observations of strong dynamic spin-lattice coupling in multiferroic LuMnO3. A coherent optical phonon of 3.6 THz and its temperature dependence is measured for the first time from our femtosecond IR pump and probe spectroscopy. Also, we observed a coherent acoustic phonon of 47 GHz similar to a previous report (Lim et al 2003 Appl. Phys. Lett. 83 4800). Temperature-dependent measurements show that both optical and acoustic phonons become significantly underdamped as temperature decreases to TN, and they disappear below TN. These observations reveal that phonons are coupled to spins by magneto-elastic coupling, and the disappearance of phonon modes at TN is consistent with the isostructural coupling scheme suggested by Lee et al (2008 Nature 451 805).

  1. A method of estimating initial conditions of coupled map lattices based on time-varying symbolic dynamics

    Institute of Scientific and Technical Information of China (English)

    Shen Min-Fen; Liu Ying; Lin Lan-Xin

    2009-01-01

    A novel computationally efficient algorithm in terms of the time-varying symbolic dynamic method is proposed to estimate the unknown initial conditions of coupled map lattices (CMLs). The presented method combines symbolic dynamics with time-varying control parameters to develop a time-varying scheme for estimating the initial condition of multi-dimensional spatiotemporal chaotic signals. The performances of the presented time-varying estimator in both noiseless and noisy environments are analysed and compared with the common time-invariant estimator. Simulations are carried out and the obtained results show that the proposed method provides an efficient estimation of the initial condition of each lattice in the coupled system. The algorithm cannot yield an asymptotically unbiased estimation due to the effect of the coupling term, but the estimation with the time-varying algorithm is closer to the Cramer-Rao lower bound (CRLB) than that with the time-invariant estimation method, especially at high signal-to-noise ratios (SNRs).

  2. A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes

    Science.gov (United States)

    Lu, Peng-Xian; Qu, Ling-Bo; Cheng, Qiao-Huan

    2013-11-01

    In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube (SiNT), the electronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon (bulk Si) and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit (ZT) of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics.

  3. Lattice dynamics and a magnetic-structural phase transition in the nickel orthoborate N i3(BO3) 2

    Science.gov (United States)

    Pisarev, R. V.; Prosnikov, M. A.; Davydov, V. Yu.; Smirnov, A. N.; Roginskii, E. M.; Boldyrev, K. N.; Molchanova, A. D.; Popova, M. N.; Smirnov, M. B.; Kazimirov, V. Yu.

    2016-04-01

    Nickel orthoborate N i3(BO3) 2 having a complex orthorhombic structure Pnnm (No. 58, Z =2 ) of the kotoite type is known for quite a long time as an antiferromagnetic material below TN=46 K , but up to now its physical properties including the lattice dynamics have not been explored. Six [Ni O6 ] units of 2 a and 4 f types are linked via rigid [B O3 ] groups and these structural particularities impose restrictions on the lattice dynamics and spin-phonon interactions. We performed the symmetry analysis of the phonon modes at the center of the Brillouin zone. The structural parameters and phonon modes were calculated using the dmol3 program. We report and analyze results of infrared and Raman studies of phonon spectra measured in all required polarizations. Most of the even and odd phonons predicted on the basis of the symmetry analysis and theoretical calculations were reliably identified in the measured spectra. Clear evidence of the spin-phonon interaction was found for some particular phonons below TN. An unexpected emergence of several very narrow and weak phonon lines was observed in the infrared absorption spectra exactly at the magnetic ordering temperature TN. Moreover, anomalous behavior was found for some Raman phonons. The emergence of new phonon modes in the infrared and Raman spectra exactly at TN proves the existence of a magnetostructural phase transition of a new type in N i3(BO3) 2 . A possible nature of this transition is discussed.

  4. Quantum statistics in the spin-lattice dynamics simulation of formation and migration of mono-vacancy in BCC iron

    Science.gov (United States)

    Wen, Haohua; Woo, C. H.

    2016-03-01

    Contributions from the vibrational thermodynamics of phonons and magnons in the dynamic simulations of thermally activated atomic processes in crystalline materials were considered within the framework of classical statistics in conventional studies. The neglect of quantum effects produces the wrong lattice and spin dynamics and erroneous activation characteristics, sometimes leading to the incorrect results. In this paper, we consider the formation and migration of mono-vacancy in BCC iron over a large temperature range from 10 K to 1400 K, across the ferro/paramagnetic phase boundary. Entropies and enthalpies of migration and formation are calculated using quantum heat baths based on a Bose-Einstein statistical description of thermal excitations in terms of phonons and magnons. Corrections due to the use of classical heat baths are evaluated and discussed.

  5. Identification of the dynamics of a two-dimensional grid structure using least square lattice filters. [for large space structures

    Science.gov (United States)

    Montgomery, R. C.; Sundararajan, N.

    1984-01-01

    It is doubtful whether the dynamics of large space structures (LSS) can be predicted well enough for control system design applications. Hence, dynamic modeling from on-orbit measurements followed by a modification of the control system is of interest, taking into account the utilization of adaptive control concepts. The present paper is concerned with the model determination phase of the adaptive control problem. Using spectral decoupling to determine mode shapes, mode frequency and damping data can be obtained with the aid of an equation error parameter identification method. This method employs a second-order auto-regressive moving average (ARMA) model to represent the natural mode amplitudes. The discussed procedure involves an extension of the application of the least square lattice filter in system identification to a nonintegral, two-dimensional grid structure made of overlapping bars.

  6. Excitation dynamics in a lattice Bose gas within the time-dependent Gutzwiller mean-field approach

    Energy Technology Data Exchange (ETDEWEB)

    Krutitsky, Konstantin V. [Fakultaet fuer Physik der Universitaet Duisburg-Essen, Campus Duisburg, Lotharstrasse 1, D-47048 Duisburg (Germany); Navez, Patrick [Fakultaet fuer Physik der Universitaet Duisburg-Essen, Campus Duisburg, Lotharstrasse 1, D-47048 Duisburg (Germany); Institut fuer Theoretische Physik, TU Dresden, D-01062 Dresden (Germany)

    2011-09-15

    The dynamics of the collective excitations of a lattice Bose gas at zero temperature is systematically investigated using the time-dependent Gutzwiller mean-field approach. The excitation modes are determined within the framework of the linear-response theory as solutions of the generalized Bogoliubov-de Gennes equations valid in the superfluid and Mott-insulator phases at arbitrary values of parameters. The expression for the sound velocity derived in this approach coincides with the hydrodynamic relation. We calculate the transition amplitudes for the excitations in the Bragg scattering process and show that the higher excitation modes make significant contributions. We simulate the dynamics of the density perturbations and show that their propagation velocity in the limit of week perturbation is satisfactorily described by the predictions of the linear-response analysis.

  7. Neural Network for Quantum Brain Dynamics: 4D CP$^1$+U(1) Gauge Theory on Lattice and its Phase Structure

    CERN Document Server

    Sakane, Shinya; Matsui, Tetsuo

    2016-01-01

    We consider a system of two-level quantum quasi-spins and gauge bosons put on a 3+1D lattice. As a model of neural network of the brain functions, these spins describe neurons quantum-mechanically, and the gauge bosons describes weights of synaptic connections. It is a generalization of the Hopfield model to a quantum network with dynamical synaptic weights. At the microscopic level, this system becomes a model of quantum brain dynamics proposed by Umezawa et al., where spins and gauge field describe water molecules and photons, respectively. We calculate the phase diagram of this system under quantum and thermal fluctuations, and find that there are three phases; confinement, Coulomb, and Higgs phases. Each phase is classified according to the ability to learn patterns and recall them. By comparing the phase diagram with that of classical networks, we discuss the effect of quantum fluctuations and thermal fluctuations (noises in signal propagations) on the brain functions.

  8. Entropic lattice Boltzmann model for gas dynamics: Theory, boundary conditions, and implementation.

    Science.gov (United States)

    Frapolli, N; Chikatamarla, S S; Karlin, I V

    2016-06-01

    We present in detail the recently introduced entropic lattice Boltzmann model for compressible flows [N. Frapolli et al., Phys. Rev. E 92, 061301(R) (2015)PLEEE81539-375510.1103/PhysRevE.92.061301]. The model is capable of simulating a wide range of laminar and turbulent flows, from thermal and weakly compressible flows to transonic and supersonic flows. The theory behind the construction of the model is laid out and its thermohydrodynamic limit is discussed. Based on this theory and the hydrodynamic limit thereof, we also construct the boundary conditions necessary for the simulation of solid walls. We present the inlet and outlet boundary conditions as well as no-slip and free-slip boundary conditions. Details necessary for the implementation of the compressible lattice Boltzmann model are also reported. Finally, simulations of compressible flows are presented, including two-dimensional supersonic and transonic flows around a diamond and a NACA airfoil, the simulation of the Schardin problem, and the three-dimensional simulation of the supersonic flow around a conical geometry.

  9. Coherent lattice dynamics in opaque crystals: Testing the adequacy of two-tensor model

    Science.gov (United States)

    Misochko, O. V.; Lebedev, M. V.

    2016-11-01

    We report the ultrafast pump-probe study of B i2T e3 , Sb, Bi, and Te aimed to check the two-tensor model predictions for the creation of lattice coherence. The dependence of coherent ultrafast response on phonon frequency was measured for topological insulator B i2T e3 , the spectrum of which possesses two fully symmetric phonons. The effect of the pump pulse duration and power on the magnitude of coherent amplitude was evaluated in the model opaque crystals, such as two semimetals, bismuth and antimony, and semiconducting tellurium. In our analysis of the pump-probe data, we separated the transient total reflectivity into the sum of two contributions: one due to the photogenerated carriers and the second due to the coherent phonons. All fully symmetric phonons exhibit a cosinelike dependence and grow linearly with increasing average pump power provided the pulse duration remains unchanged. Varying the pump pulse duration, we observed a monotonic decrease of coherent amplitude for longer pulses, whereas the electronic contribution was almost unchanged. This lack of the correlation between the carriers and the coherent amplitude was further supported by coherent control experiments on Te. Based on the comparison of theoretical predictions with experimental observations, we conjecture that the lattice coherence creation in opaque crystals can be linked to a Raman-like process.

  10. Inelastic neutron scattering and lattice dynamics of NaNbO3 and Sr0.70Ca0.30TiO3

    Indian Academy of Sciences (India)

    S K Mishra; R Mittal; N Choudhury; S L Chaplot; D Pandey

    2008-11-01

    NaNbO3 and (Sr,Ca)TiO3 exhibit an unusual complex sequence of temperature- and pressure-driven structural phase transitions. We have carried out lattice dynamical studies to understand the phonon modes responsible for these phase transitions. Inelastic neutron scattering measurements using powder samples were carried out at the Dhruva reactor, which provide the phonon density of states. Lattice dynamical models have been developed for SrTiO3 and CaTiO3 which have been fruitfully employed to study the phonon spectra and vibrational properties of the solid solution (Sr,Ca)TiO3.

  11. Lattice dynamics of xenotime: The phonon dispersion relations and density of states of LuPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Nipko, J.C.; Loong, C. [Argonne National Laboratory, Argonne, Illinois 60439-4814 (United States); Loewenhaupt, M. [Technische Universitaet Dresden, Dresden (Germany); Braden, M.; Reichardt, W. [Forschungszentrum Karlsruhe, INFP, D-76021, Karlsruhe (Germany); Boatner, L.A. [Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6056 (United States)

    1997-11-01

    LuPO{sub 4} is the nonmagnetic end member of a series of rare-earth phosphates with a common zircon-type crystal structure. The phonon-dispersion curves of LuPO{sub 4} along the [x,0,0], [x,x,0], and [0,0,x] symmetry directions were measured by neutron triple-axis spectroscopy using single-crystal samples. The phonon density of states was determined by time-of-flight neutron scattering using polycrystalline samples. Phonons involving mainly motions of rare-earth ions were found to be well separated in energy from those of the P and O vibrations. A large gap in the phonon-frequency-distribution function, which divides the O-P-O bending-type motions from the P-O stretches, was observed. All of the experimental results were satisfactorily accounted for by lattice-dynamic shell-model calculations. LuPO{sub 4} is a host material for the incorporation of rare-earth ions to produce activated luminescence. Information regarding the phonon and thermodynamic properties of LuPO{sub 4} is pertinent to extended investigations of additional rare-earth spin-lattice interactions in other zircon-structure rare-earth orthophosphates. {copyright} {ital 1997} {ital The American Physical Society}

  12. Lattice dynamics and substrate-dependent transport properties of (In, Yb)-doped CoSb3 skutterudite thin films

    KAUST Repository

    Sarath Kumar, S. R.

    2011-10-24

    Lattice dynamics, low-temperature electrical transport, and high-temperature thermoelectric properties of (In, Yb)-doped CoSb3thin films on different substrates are reported. Pulsed laser deposition under optimized conditions yielded single-phase polycrystalline skutterudite films. Raman spectroscopy studies suggested that In and Yb dopants occupy the cage sites in the skutterudite lattice. Low-temperature electrical transport studies revealed the n-type semiconducting nature of the films with extrinsic and intrinsic conduction mechanisms, in sharp contrast to the degenerate nature reported for identical bulk samples. Calculations yielded a direct bandgap close to 50 meV with no evidence of an indirect gap. The carrier concentration of the films was identical to that reported for the bulk and increased with temperature beyond 250 K. The higher resistivity exhibited is attributed to the enhanced grain boundary scattering in films with a high concentration of grains. The maximum power factor of ∼0.68 W m−1 K−1 obtained at 660 K for the film on glass is found to be nearly four times smaller compared to that reported for the bulk. The observed difference in the power factors of the films on different substrates is explained on the basis of the diffusion of oxygen from the substrates and the formation of highly conducting CoSb2 phase upon the oxidation of CoSb3.

  13. Molecular dynamics simulation of spin-lattice NMR relaxation in poly-L-lysine dendrimers: manifestation of the semiflexibility effect.

    Science.gov (United States)

    Markelov, Denis A; Falkovich, Stanislav G; Neelov, Igor M; Ilyash, Maxim Yu; Matveev, Vladimir V; Lähderanta, Erkki; Ingman, Petri; Darinskii, Anatolii A

    2015-02-07

    NMR relaxation experiments are widely used to investigate the local orientation mobility in dendrimers. In particular, the NMR method allows one to measure the spin-lattice relaxation rate, 1/T1, which is connected with the orientational autocorrelation function (ACF) of NMR active groups. We calculate the temperature (Θ) and frequency (ω) dependences of the spin-lattice NMR relaxation rates for segments and NMR active CH2 groups in poly-L-lysine (PLL) dendrimers in water, on the basis of full-atomic molecular dynamics simulations. It is shown that the position of the maximum of 1/T1(ω) depends on the location of the segments inside the dendrimer. This dependence of the maximum is explained by the restricted flexibility of the dendrimer. Such behavior has been predicted recently by the analytical theory based on the semiflexible viscoelastic model. The simulated temperature dependences of 1/T1 for terminal and inner groups in PLL dendrimers of n = 2 and n = 4 generations dissolved in water are in good agreement with the NMR experimental data, which have been obtained for these systems previously by us. It is shown that in the case of PLL dendrimers, the traditional procedure of the interpretation of NMR experimental data - when smaller values of 1/T1 correspond to higher orientation mobility - is applicable to the whole accessible frequency interval only for the terminal groups. For the inner groups, this procedure is valid only at low frequencies.

  14. Computer code for the atomistic simulation of lattice defects and dynamics. [COMENT code

    Energy Technology Data Exchange (ETDEWEB)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability.

  15. Tunneling dynamics of Bose-Einstein condensates with higher-order interactions in optical lattice

    Institute of Scientific and Technical Information of China (English)

    Tie Lu; Xue Ju-Kui

    2011-01-01

    The nonlinear Landau-Zener tunneling and nonlinear Rabi oscillations of Bose-Einstein condensate (BEC) with higher-order atomic interaction between the Bloch bands in an accelerating optical lattice are discussed.Within the two-level model,the tunneling probability of BEC with higher-order atomic interaction between Bloch bands is obtained.We finds that the tunneling rate is closely related to the higher-order atomic interaction.Furthermore,the nonlinear Rabi oscillations of BEC with higher-order atomic interaction between the bands are discussed by imposing a periodic modulation on the level bias.Analytical expressions of the critical higher-order atomic interaction for suppressing/enhancing the Rabi oscillations are obtained.It is shown that the critical value strongly depends on the modulation parameters (i.e.,the modulation amplitude and frequency) and the strength of periodic potential.

  16. Structure and lattice dynamics of rare-earth ferroborate crystals: Ab initio calculation

    Science.gov (United States)

    Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.; Serdtsev, A. V.; Kashchenko, M. A.; Klimin, S. A.

    2016-08-01

    The ab initio calculation of the crystal structure and the phonon spectrum of crystals RFe3(BO3)4 ( R = Pr, Nd, Sm) has been performed in the framework of the density functional theory. The ion coordinates in the unit cell, the lattice parameters, the frequencies and the types of fundamental vibrations, and also the intensities of lines in the Raman spectrum and infrared reflection spectra have been found. The elastic constants of the crystals have been calculated. For low-frequency A 2 mode in PrFe3(BO3)4, a "seed" vibration frequency that strongly interacts with the electronic excitation on a praseodymium ion was found. The calculation results satisfactory agree with the experimental data.

  17. Analytical methods for describing charged particle dynamics in general focusing lattices using generalized Courant-Snyder theory

    CERN Document Server

    Qin, Hong; Burby, J W; Chung, Moses

    2015-01-01

    The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parameterized using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or an U(2) element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Other components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant) all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetr...

  18. An analysis of the phonon dispersion curves of lead hafnate in the cubic phase using lattice-dynamical models

    Directory of Open Access Journals (Sweden)

    Roman G. Burkovsky

    2016-10-01

    Full Text Available We have analyzed the phonon dispersion curves in the paraelectric phase of a lead hafnate crystal (PbHfO3 by means of two different lattice-dynamical models. Both the rigid-ion model and the shell one provided an acceptable description of the available experimental data. The atomic displacement patterns were qualitatively different for the two models. In the rigid-ion model the motion in the characteristic low-energy flattened transverse acoustic branch contained both lead and hafnium displacements, while for the shell model it corresponded mainly to lead displacements with the small contribution of oxygen displacements. The shell model allows simultaneous description of the phonon dispersion curves and the correct value of the dielectric constant.

  19. Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments

    Science.gov (United States)

    Khare, Ankur; Himmetoglu, Burak; Johnson, Melissa; Norris, David J.; Cococcioni, Matteo; Aydil, Eray S.

    2012-04-01

    The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) were calculated using density functional theory (DFT). Differences in longitudinal and transverse optical (LO-TO) splitting in kesterite, stannite, and PMCA structures can be used to differentiate them. The Γ-point phonon frequencies, which give rise to Raman scattering, exhibit small but measurable shifts, for these three structures. Experimentally measured Raman scattering from CZTS and CZTSe thin films were examined in light of DFT calculations and deconvoluted to explain subtle shifts and asymmetric line shapes often observed in CZTS and CZTSe Raman spectra. Raman spectroscopy in conjunction with ab initio calculations can be used to differentiate between kesterite, stannite, and PMCA structures of CZTS and CZTSe.

  20. Finite-size effects on the lattice dynamics in spin crossover nanomaterials. I. Nuclear inelastic scattering investigation

    Science.gov (United States)

    Mikolasek, Mirko; Félix, Gautier; Peng, Haonan; Rat, Sylvain; Terki, Férial; Chumakov, Aleksandr I.; Salmon, Lionel; Molnár, Gábor; Nicolazzi, William; Bousseksou, Azzedine

    2017-07-01

    We report the investigation of the size evolution of lattice dynamics in spin crossover coordination nanoparticles of [ Fe (pyrazine ) (Ni (CN) 4) ] through nuclear inelastic scattering (NIS) measurements. Vibrational properties in these bistable molecular materials are of paramount importance and NIS permits access to the partial vibrational density of states in both spin states [high spin (HS) and low spin (LS)] from which thermodynamical and mechanical properties can be extracted. We show that the size reduction leads to the presence of inactive metal centers with the coexistence of HS and LS vibrational modes. The confinement effect has only weak impact on the vibrational properties of nanoparticles, especially on the optical modes which remain almost unchanged. On the other hand, the acoustic modes are much more affected which results in the increase of the vibrational entropy and also the Debye sound velocity in the smallest particles (nanoparticles is also highlighted through the matrix dependence of the sound velocity.

  1. Squeezed magnons in an optical lattice: Application to simulation of the dynamical Casimir effect at finite temperature

    Science.gov (United States)

    Zhao, Xing-Dong; Zhao, Xu; Jing, Hui; Zhou, Lu; Zhang, Weiping

    2013-05-01

    We propose to realize controllable squeezing states of ferromagnetic magnons with a spinor Bose-Einstein condensate confined in an optical lattice. We use an external laser field to induce optical dipole-dipole interaction, which leads to magnon excitations of the system. By focusing on the role of the long-range magnetic and the optical dipole-dipole interactions, we show that the existence and properties of the produced squeezed magnons can be well controlled by tuning the transverse trapping widths of the condensates. We also show that the magnon excitations in this system have a close analogy with the dynamical Casimir effect at finite temperature predicted by Plunien [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.84.1882 84, 1882 (2000)] and Jing [Phys. Lett. APYLAAG0375-960110.1016/S0375-9601(00)00165-1 268, 174 (2000)].

  2. Systematics analyses on nucleon isovector observables in 2+1-flavor dynamical domain-wall lattice QCD near physical mass

    CERN Document Server

    Ohta, Shigemi

    2014-01-01

    Analyses on possible systematics in some isovector nucleon observables in the RBC+UKQCD 2+1-flavor dynamical domain-wall fermion (DWF) lattice-QCD are presented. The vector charge, axial charge, quark momentum and helicity fractions, and transversity are discussed using mainly the Iwasaki\\(\\times\\)DSDR ensemble at pion mass of 170 MeV. No autocorrelation issue is observed in the vector charge and quark momentum and helicity fractions. Blocked Jack-knife analyses expose significant growth of estimated error for the axial charge with increasing block sizes that are similar to or larger than the known autocorrelation time of the gauge-field topological charge. Similar growth is seen in the transversity. These two observables, however, do not seem correlated with the topological charge.

  3. Lattice dynamics of {alpha} boron and of boron carbide; Proprietes vibrationnelles du bore {alpha} et du carbure de bore

    Energy Technology Data Exchange (ETDEWEB)

    Vast, N

    1999-07-01

    The atomic structure and the lattice dynamics of {alpha} boron and of B{sub 4}C boron carbide have been studied by Density Functional Theory (D.F.T.) and Density Functional Perturbation Theory (D.F.P.T.). The bulk moduli of the unit-cell and of the icosahedron have been investigated, and the equation of state at zero temperature has been determined. In {alpha} boron, Raman diffusion and infrared absorption have been studied under pressure, and the theoretical and experimental Grueneisen coefficients have been compared. In boron carbide, inspection of the theoretical and experimental vibrational spectra has led to the determination of the atomic structure of B{sub 4}C. Finally, the effects of isotopic disorder have been modeled by an exact method beyond the mean-field approximation, and the effects onto the Raman lines has been investigated. The method has been applied to isotopic alloys of diamond and germanium. (author)

  4. Magnetic anisotropy and lattice dynamics in FeAs studied by Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Błachowski, A. [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Ruebenbauer, K., E-mail: sfrueben@cyf-kr.edu.pl [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Żukrowski, J. [AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Department of Solid State Physics, Av. A. Mickiewicza 30, PL-30-059 Kraków (Poland); Bukowski, Z. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okólna 2, PL-50-422 Wrocław (Poland)

    2014-01-05

    Highlights: • Large anisotropy of the Fe hyperfine field along magnetic spiral. • Lattice hardening upon transition to the magnetic state. • Anisotropy of the recoilless fraction in the paramagnetic state. • Evaporation of arsenic at about 1000 K. -- Abstract: Iron mono-arsenide in the powder form has been investigated by transmission {sup 57}Fe Mössbauer spectroscopy in the temperature range 4.2–1000 K. Additional spectra have been obtained at 20 K and 100 K applying external magnetic field of 7 T. It was found that the spin spiral propagating along the c-axis leads to the complex variation of the hyperfine magnetic field amplitude with the spin orientation varying in the a–b plane. The magnitude of the hyperfine field pointing in the direction of the local magnetic moment depends on the orientation of this moment in the a–b plane. Patterns are vastly different for iron located in the [0 k 0] positions and for iron in the [0 k +1/2 0] positions within the orthorhombic cell set to the Pnma symmetry. Lattice softens upon transition to the paramagnetic state at 69.2 K primarily in the a–c plane as seen by iron atoms. This effect is quite large considering lack of the structural transition. Two previously mentioned iron sites are discernible in the paramagnetic region till 300 K by different electron densities on the iron nuclei. The anisotropy of the iron vibrations developed at the transition to the paramagnetic state increases with the temperature in accordance with the harmonic approximation, albeit tends to saturation at high temperatures indicating gradual onset of the quasi-harmonic conditions. It seems that neither hyperfine fields nor magnetic moments are correct order parameters in light of the determined static critical exponents. Sample starts to loose arsenic at about 1000 K and under vacuum.

  5. Dynamical large deviations for a boundary driven stochastic lattice gas model with many conserved quantities

    CERN Document Server

    Farfan, Jonathan; Valentim, Fabio J

    2009-01-01

    We prove the dynamical large deviations for a particle system in which particles may have different velocities. We assume that we have two infinite reservoirs of particles at the boundary: this is the so-called boundary driven process. The dynamics we considered consists of a weakly asymmetric simple exclusion process with collision among particles having different velocities.

  6. A first principles study of phase stability, bonding, electronic and lattice dynamical properties of beryllium chalcogenides at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Mankad, Venu [Central Institute of Plastic Engineering and Technology, Ahmedabad (India); Jha, Prafulla K., E-mail: prafullaj@yahoo.com [Department of Physics, Faculty of Science, The M.S. University of Baroda, Vadodara 390002 (India)

    2014-12-25

    Highlights: • First principles calculations are performed for BeS, BeSe and BeTe in B3, B8 and B1 phases. • They are indirect wide band gap semiconductors stable in B3 phase at ambient condition. • Phonon calculations at ambient and high pressure are reported. • The NiAs phase is dynamically stable at high pressure. - Abstract: The present paper reports a detailed and systematic theoretical study of structural, mechanical, electronic, vibrational and thermodynamical properties of three beryllium chalcogenides BeS, BeSe and BeTe in zinc blende, NiAs and rock salt phases by performing ab initio calculations based on density-functional theory. The calculated value of lattice constants and bulk modulus are compared with the available experimental and other theoretical data and found to agree reasonably well. These compounds are indirect wide band gap semiconductors with a partially ionic contribution in all considered three phases. The zinc blende phase of these chalcogenides is found stable at ambient condition and phase transition from zinc blende to NiAs structure is found to occur. The bulk modulus, its pressure derivative, anisotropic factor, Poission’s ratio, Young’s modulus for these are also calculated and discussed. The phonon dispersion curves of these beryllium chalcogenides in zinc blende phase depict their dynamical stability in this phase at ambient condition. We have also estimated the temperature variation of specific heat at constant volume, entropy and Debye temperature for these compounds in zinc blende phase. The variation of lattice-specific heat with temperature obeys the classical Dulong–Petit’s law at high temperature, while at low-temperature it obeys the Debye’s T{sup 3} law.

  7. Quantification and modification of the equilibrium dynamics and mechanics of a viral capsid lattice self-assembled as a protein nanocoating

    Science.gov (United States)

    Valbuena, Alejandro; Mateu, Mauricio G.

    2015-09-01

    Self-assembling, protein-based bidimensional lattices are being developed as functionalizable, highly ordered biocoatings for multiple applications in nanotechnology and nanomedicine. Unfortunately, protein assemblies are soft materials that may be too sensitive to mechanical disruption, and their intrinsic conformational dynamism may also influence their applicability. Thus, it may be critically important to characterize, understand and manipulate the mechanical features and dynamic behavior of protein assemblies in order to improve their suitability as nanomaterials. In this study, the capsid protein of the human immunodeficiency virus was induced to self-assemble as a continuous, single layered, ordered nanocoating onto an inorganic substrate. Atomic force microscopy (AFM) was used to quantify the mechanical behavior and the equilibrium dynamics (``breathing'') of this virus-based, self-assembled protein lattice in close to physiological conditions. The results uniquely provided: (i) evidence that AFM can be used to directly visualize in real time and quantify slow breathing motions leading to dynamic disorder in protein nanocoatings and viral capsid lattices; (ii) characterization of the dynamics and mechanics of a viral capsid lattice and protein-based nanocoating, including flexibility, mechanical strength and remarkable self-repair capacity after mechanical damage; (iii) proof of principle that chemical additives can modify the dynamics and mechanics of a viral capsid lattice or protein-based nanocoating, and improve their applied potential by increasing their mechanical strength and elasticity. We discuss the implications for the development of mechanically resistant and compliant biocoatings precisely organized at the nanoscale, and of novel antiviral agents acting on fundamental physical properties of viruses.Self-assembling, protein-based bidimensional lattices are being developed as functionalizable, highly ordered biocoatings for multiple applications

  8. Finite volume treatment of pi pi scattering and limits to phase shifts extraction from lattice QCD

    CERN Document Server

    Albaladejo, M; Oset, E; Rios, G; Roca, L

    2012-01-01

    We study theoretically the effects of finite volume for pipi scattering in order to extract physical observables for infinite volume from lattice QCD. We compare three different approaches for pipi scattering (lowest order Bethe-Salpeter approach, N/D and inverse amplitude methods) with the aim to study the effects of the finite size of the box in the potential of the different theories, specially the left-hand cut contribution through loops in the crossed t,u-channels. We quantify the error made by neglecting these effects in usual extractions of physical observables from lattice QCD spectra. We conclude that for pipi phase-shifts in the scalar-isoscalar channel up to 800 MeV this effect is negligible for box sizes bigger than 2.5m_pi^-1 and of the order of 5% at around 1.5-2m_pi^-1. For isospin 2 the finite size effects can reach up to 10% for that energy. We also quantify the error made when using the standard Luscher method to extract physical observables from lattice QCD, which is widely used in the lite...

  9. Quantification and modification of the equilibrium dynamics and mechanics of a viral capsid lattice self-assembled as a protein nanocoating.

    Science.gov (United States)

    Valbuena, Alejandro; Mateu, Mauricio G

    2015-09-28

    Self-assembling, protein-based bidimensional lattices are being developed as functionalizable, highly ordered biocoatings for multiple applications in nanotechnology and nanomedicine. Unfortunately, protein assemblies are soft materials that may be too sensitive to mechanical disruption, and their intrinsic conformational dynamism may also influence their applicability. Thus, it may be critically important to characterize, understand and manipulate the mechanical features and dynamic behavior of protein assemblies in order to improve their suitability as nanomaterials. In this study, the capsid protein of the human immunodeficiency virus was induced to self-assemble as a continuous, single layered, ordered nanocoating onto an inorganic substrate. Atomic force microscopy (AFM) was used to quantify the mechanical behavior and the equilibrium dynamics ("breathing") of this virus-based, self-assembled protein lattice in close to physiological conditions. The results uniquely provided: (i) evidence that AFM can be used to directly visualize in real time and quantify slow breathing motions leading to dynamic disorder in protein nanocoatings and viral capsid lattices; (ii) characterization of the dynamics and mechanics of a viral capsid lattice and protein-based nanocoating, including flexibility, mechanical strength and remarkable self-repair capacity after mechanical damage; (iii) proof of principle that chemical additives can modify the dynamics and mechanics of a viral capsid lattice or protein-based nanocoating, and improve their applied potential by increasing their mechanical strength and elasticity. We discuss the implications for the development of mechanically resistant and compliant biocoatings precisely organized at the nanoscale, and of novel antiviral agents acting on fundamental physical properties of viruses.

  10. Technicolor on the Lattice

    CERN Document Server

    Pica, C; Lucini, B; Patella, A; Rago, A

    2009-01-01

    Technicolor theories provide an elegant mechanism for dynamical electroweak symmetry breaking. We will discuss the use of lattice simulations to study the strongly-interacting dynamics of some of the candidate theories, with matter fields in representations other than the fundamental. To be viable candidates for phenomenology, such theories need to be different from a scaled-up version of QCD, which were ruled out by LEP precision measurements, and represent a challenge for modern lattice computations.

  11. Exact matrix treatment of statistical mechanical lattice model of adsorption induced gate opening in metal-organic frameworks

    Science.gov (United States)

    Dunne, Lawrence J.; Manos, George

    2015-05-01

    Here we present a statistical mechanical lattice model which is exactly solvable using a matrix method and allows treatment of adsorption induced gate opening structural transformations of metal-organic frameworks which are nanoporous materials with exceptional adsorption properties. Modelling of these structural changes presents a serious theoretical challenge when the solid and gas species are treated in an even handed way. This exactly solvable model complements other simulation based approaches. The methodology presented here highlights the competition between the potential for adsorption and the energy required for structural transition as a driving force for the features in the adsorption isotherms.

  12. Dynamic and Structural Studies of Metastable Vortex Lattice Domains in MgB2

    Science.gov (United States)

    de Waard, E. R.; Kuhn, S. J.; Rastovski, C.; Eskildsen, M. R.; Leishman, A.; Dewhurst, C. D.; Debeer-Schmitt, L.; Littrell, K.; Karpinski, J.; Zhigadlo, N. D.

    Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. The VL can be driven to the GS through successive application of an AC magnetic field. Here we report on detailed studies of the transition kinetics and structure of the VL domains. Stroboscopic studies of the transition revealed a stretched exponential decrease of the metastable volume fraction as a function of the number of applied AC cycles, with subtle differences depending on whether the AC field is oriented parallel or perpendicular to the DC field used to create the VL. We speculate the slower transition kinetics for the transverse AC field may be due to vortex cutting. Spatial studies include scanning SANS measurements showing the VL domain distribution within the MgB2 single crystal as well as measurements of VL correlation lengths. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.

  13. Study of the Dynamics of a Condensing Bubble Using Lattice Boltzmann Method

    Directory of Open Access Journals (Sweden)

    Shahnawaz Ahmed

    2015-06-01

    Full Text Available Mesoscopic lattice Boltzmann method (LBM is used to discretize the governing equations for a steam bubble inside a tube filled with water. The bubbles are kept at higher temperature compared to its boiling point while the liquid is kept subcooled. Heat transfer is allowed to take place between the two phases by virtue of which the bubble will condense. Three separate probability distribution functions are used in LBM to handle continuity, momentum and energy equations separately. The interface is considered to be diffused within a narrow zone and it has been modeled using convective Cahn-Hillard equation. Combined diffused interface-LBM framework is adapted accordingly to handle complex interface separating two phases having high density ratio. Developed model is validated with respect to established correlations for instantaneous equivalent radius of a spherical condensing bubble. Numerical snapshots of the simulation depict that the bubble volume decreases faster for higher degree of superheat. The degrees of superheat are varied over a wide range to note its effect on bubble shape and size. Effect of initial volume of the bubble on the condensation rate is also studied. It has been observed that for a fixed degree of superheat, the condensation rate is not exactly proportional to its volume. Due to the variation in interfacial configuration for different sized bubbles, condensation rate changes drastically. Influence of gravity on the rate of condensation is also studied using the developed methodology.

  14. In situ observation of the ultrafast lattice dynamics of graphite under ion irradiation

    Science.gov (United States)

    Ishioka, Kunie; Hase, Muneaki; Kitajima, Masahiro

    2004-05-01

    We develop a pump-probe experiment system, in which vibrational dynamics of a solid sample under ion irradiation can be measured in real time. In situ observation enables us to monitor small changes induced by ion irradiation, without being influenced by the irreproducibility of the sample quality or the experimental configuration. We apply the experimental system to investigate the femtosecond dynamics of the coherent E2 g1 phonon of graphite under 5 keV He + irradiation. A slight decrease in the dephasing rate of the phonon at the initial stage, as well as a downshift followed by an upshift of the phonon frequency, are clearly demonstrated, all of which were ambiguous in the ex situ experiment due to the poor reproducibility of the surface quality. This technique could also be applied to study femtosecond vibrational dynamics in real time during thermal annealing, film deposition with e.g. ablation and sputter, and molecular adsorption on substrates.

  15. Dynamic transition in current-driven disordered flux-line lattice in single-crystal of Bi-2212

    Energy Technology Data Exchange (ETDEWEB)

    Ammor, L.; Ruyter, A.

    2014-11-15

    We have measured the current–voltage characteristics for both as-grown and irradiated Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+δ} single crystals at T = 5 K in a magnetic field applied parallel to c axis. The results show a variety of dynamical behavior above the depinning threshold, depending on the vortex–vortex interaction (λ{sub ab}/a{sub 0}) strength and the nature of the quenched disorder (point-like or columnar defects). When the flux lattice is soft, our experimental measurements in both samples have been attributed to plastic flow, including strong metastability and history dependence of the depinning process. The vortex motion in this regime is thought of relatively weakly pinned vortices past more strongly pinned neighbors. A power-law scaling, fit between voltage and applied current can be obtained for the onset of motion in both samples, with different apparent critical exponent depending on defect nature and the strength of interactions. In the plastic regime, the usual scaling ansatz associated with dynamic critical phenomena V scales as (I − I{sub c}){sup β}, where β ∼ 2.2 ± 0.1 and 1.22 ± 0.021 for as-grown and β ≈ 1.49 ± 0.07 for irradiated samples, respectively. Finally, in both cases of defects, with increasing the strength of vortex–vortex interaction a dynamical transition is observed as confirmed by the discontinuity in the vortex–vortex interactions dependence of the critical exponent β. More, our results confirm the important role of the system dimensionnality on vortex dynamics.

  16. Exciton transfer dynamics and quantum diffusion in a lattice of two level systems: Interplay between transport and coherent population transfer dynamics

    CERN Document Server

    Dutta, Rajesh

    2016-01-01

    We study excitation transfer dynamics in a lattice of two level systems characterized by dynamic disorder. The diagonal and off-diagonal energy disorders arise from the coupling of system and bath. We consider both the same and the independent bath limits. In case of independent bath all diagonal and off-diagonal bath coupling elements fluctuate independently of each other and the dynamics is complicated. We obtain the time dependent population distribution by solving quantum stochastic Liouville equation (QSLE) derived by Kubo. The main result of our study is both the population transfer dynamics and the mean square displacement of the exciton behave the similar way in the same and independent bath cases in the Markovian limit. However, these two baths can give rise to markedly different behavior in the non-Markovian limit where coherent transport becomes important. There are also several additional new results as follows. (i) Exciton migration remains coherent all the time for an average, non-zero off-diago...

  17. Influence of the Boundary Condition on the Short-Time Dynamic Behaviour of the Ising-Like Phase Transition in Square-Lattice Fully Frustrated XY Models

    Institute of Scientific and Technical Information of China (English)

    罗孟波; 陈庆虎; 焦正宽

    2002-01-01

    We investigate the influence of the boundary condition on the short-time dynamic behaviour of the Ising-like phase transition in square-lattice fully frustrated (FF) XY models with periodic and fluctuating twist boundary conditions. The transition temperature Tc and the dynamic and static critical exponents z, 2β/v and v are estimated for both cases using short-time dynamic scaling analysis. The results show that both models have the same critical exponents, indicating that the boundary condition has nearly no effect on the short-time dynamic behaviour of the FFXY model.

  18. Lattice dynamics in Bi2Te3 and Sb2Te3: Te and Sb density of phonon states

    Science.gov (United States)

    Bessas, D.; Sergueev, I.; Wille, H.-C.; Perßon, J.; Ebling, D.; Hermann, R. P.

    2012-12-01

    The lattice dynamics in Bi2Te3 and Sb2Te3 were investigated both microscopically and macroscopically using 121Sb and 125Te nuclear inelastic scattering, x-ray diffraction, and heat capacity measurements. In combination with earlier inelastic neutron scattering data, the element-specific density of phonon states was obtained for both compounds and phonon polarization analysis was carried out for Bi2Te3. A prominent peak in the Te specific density of phonon states at 13meV, that involves mainly in-plane vibrations, is mostly unaffected upon substitution of Sb with Bi revealing vibrations with essentially Te character. A significant softening is observed for the density of vibrational states of Bi with respect to Sb, consistently with the mass homology relation in the long-wavelength limit. In order to explain the energy mismatch in the optical phonon region, a ˜20% force constant softening of the Sb-Te bond with respect to the Bi-Te bond is required. The reduced average speed of sound at 20K in Bi2Te3, 1.75(1)km/s, compared to Sb2Te3, 1.85(4)km/s, is not only related to the larger mass density but also to a larger Debye level. The observed low lattice thermal conductivity at 295K, 2.4Wm-1K-1 for Sb2Te3 and 1.6Wm-1K-1 for Bi2Te3, cannot be explained by anharmonicity alone given the rather modest Grüneisen parameters, 1.7(1) for Sb2Te3 and 1.5(1) for Bi2Te3, without accounting for the reduced speed of sound and more importantly the low acoustic cutoff energy.

  19. Vibrational spectroscopy and dynamics of W(CO)6 in solid methane as a probe of lattice properties

    Science.gov (United States)

    Thon, Raphael; Chin, Wutharath; Chamma, Didier; Galaup, Jean-Pierre; Ouvrard, Aimeric; Bourguignon, Bernard; Crépin, Claudine

    2016-12-01

    Methane solids present more than one accessible crystalline phase at low temperature at zero pressure. We trap W(CO)6 in CH4 and CD4 matrices between 8 and 35 K to probe the interaction between an impurity and its surrounding molecular solid under various physical conditions. Linear and nonlinear vibrational spectroscopies of W(CO)6 highlight different kinds of interaction and reveal new and remarkable signatures of the phase transition of methane. The structures in the absorption band of the antisymmetric CO stretching mode exhibit a clear modification at the transition between phase II and phase I in CH4 and motional narrowing is observed upon temperature increase. The vibrational dynamics of this mode is probed in stimulated photon echo experiments performed with a femtosecond IR laser. A short component around 10 ps is detected in the population relaxation lifetime in the high temperature phase of solid CH4 (phase I) and disappears at lower temperatures (phase II) where the vibrational lifetime is in the hundreds of ps. The analysis of the nonlinear time-resolved results suggests that the short component comes from a fast energy transfer between the vibrational excitation of the guest and the lattice in specific families of sites. Such fast transfers are observed in the case of W(CO)6 trapped in CD4 because of an energy overlap of the excitation of W(CO)6 and a lattice vibron. In solid CH4, even when these V-V transfers are not efficient, pure dephasing processes due to the molecular nature of the host occur: they are temperature dependent without a clear modification at the phase transition.

  20. Magnetic lattice dynamics of the oxygen-free FeAs pnictides: how sensitive are phonons to magnetic ordering?

    Science.gov (United States)

    Zbiri, Mohamed; Mittal, Ranjan; Rols, Stéphane; Su, Yixi; Xiao, Yinguo; Schober, Helmut; Chaplot, Samrath L; Johnson, Mark R; Chatterji, Tapan; Inoue, Yasunori; Matsuishi, Satoru; Hosono, Hideo; Brueckel, Thomas

    2010-08-11

    To shed light on the role of magnetism on the superconducting mechanism of the oxygen-free FeAs pnictides, we investigate the effect of magnetic ordering on phonon dynamics in the low-temperature orthorhombic parent compounds, which present a spin density wave. The study covers both the 122 (AFe(2)As(2); A = Ca, Sr, Ba) and 1111 (AFeAsF; A = Ca, Sr) phases. We extend our recent work on the Ca (122 and 1111) and Ba (122) cases by treating, computationally and experimentally, the 122 and 1111 Sr compounds. The effect of magnetic ordering is investigated through detailed non-magnetic and magnetic lattice dynamical calculations. The comparison of the experimental and calculated phonon spectra shows that the magnetic interactions/ordering have to be included in order to reproduce well the measured density of states. This highlights a spin-correlated phonon behavior which is more pronounced than the apparently weak electron-phonon coupling estimated in these materials. Furthermore, there is no noticeable difference between phonon spectra of the 122 Ba and Sr, whereas there are substantial differences when comparing these to CaFe(2)As(2) originating from different aspects of structure and bonding.

  1. Spin-lattice relaxation study of the methyl proton dynamics in solid 9,10-dimethyltriptycene (DMT).

    Science.gov (United States)

    Piślewski, N; Tritt-Goc, J; Bielejewski, M; Rachocki, A; Ratajczyk, T; Szymański, S

    2009-06-01

    Proton spin-lattice relaxation studies are performed for powder samples of 9,10-dimethyltriptycene (DMT) and its isotopomer DMT-d(12) in which all the non-methyl protons in the molecule are replaced by deuterons. The relaxation data are interpreted in terms of the conventional relaxation theory based on the random jump model in which the Pauli correlations between the relevant spin and torsional states are discarded. The Arrhenius activation energies, obtained from the relaxation data, 25.3 and 24.8 kJ mol(-1) for DMT and DMT-d(12), respectively, are very high as for the methyl groups. The validity of the jump model in the present case is considered from the perspective of Haupt theory in which the Pauli principle is explicitly invoked. To this purpose, the dynamic quantities entering the Haupt model are reinterpreted in the spirit of the damped quantum rotation (DQR) approach introduced recently for the purpose of NMR lineshape studies of hindered molecular rotators. Theoretical modelling of the relevant methyl group dynamics, based on the DQR theory, was performed. From these calculations it is inferred that direct assessments of the torsional barrier heights, based on the Arrhenius activation energies extracted from relaxation data, should be treated with caution.

  2. Renormalisation constants of quark bilinears in lattice QCD with four dynamical Wilson quarks

    NARCIS (Netherlands)

    Blossier, B.; Brinet, M.; Carrasco, N.; Dimopoulos, P.; Du, X.; Frezzotti, R.; Gimenez, V.; Herdoiza, G.; Jansen, K.; Lubicz, V.; Palao, D.; Pallante, E.; Pene, O.; Petrov, K.; Reker, S.; Rossi, G. C.; Sanfilippo, F.; Scorzato, L.; Simula, S.; Urbach, C.

    2011-01-01

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalisation constants in a mass-independent scheme for the action with Iwasaki glue and four dynamical Wilson quarks employed by ETMC. Our project requires dedicated gauge ensembles with four degenerate sea quark

  3. Another mean field treatment in the strong coupling limit of lattice QCD

    OpenAIRE

    Ohnishi, Akira; Miura, Kohtaroh; Nakano, Takashi Z.

    2011-01-01

    We discuss the QCD phase diagram in the strong coupling limit of lattice QCD by using a new type of mean field coming from the next-to-leading order of the large dimensional expansion. The QCD phase diagram in the strong coupling limit recently obtained by using the monomer-dimer-polymer (MDP) algorithm has some differences in the phase boundary shape from that in the mean field results. As one of the origin to explain the difference, we consider another type of auxiliary field, which corresp...

  4. Single Particle Dynamics in a Quasi-Integrable Nonlinear Accelerator Lattice

    CERN Document Server

    Antipov, Sergey A; Valishev, Alexander

    2016-01-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually lead to a resonant behavior and a reduction of the dynamic aperture. One of the goals of the IOTA research program is to achieve a high betatron tune spread, while retaining a large dynamic aperture using conventional octupole magnets in a special but realistic accelerator configuration. In this report, we present results of computer simulations of an el...

  5. Quantum walks and wavepacket dynamics on a lattice with twisted photons.

    Science.gov (United States)

    Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W; Marrucci, Lorenzo

    2015-03-01

    The "quantum walk" has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations.

  6. Complex Langevin in Lattice QCD: dynamic stabilisation and the phase diagram

    CERN Document Server

    Aarts, Gert; Jäger, Benjamin; Sexty, Dénes

    2016-01-01

    Complex Langevin simulations provide an alternative to sample path integrals with complex weights and therefore are suited to determine the phase diagram of QCD from first principles. We use our proposed method of Dynamic Stabilisation (DS) to ensure improved convergence to the right limit and present new systematic tests of this technique. We also show results on QCD in the limit of heavy quarks and an analysis of DS compared to known results from reweighting.

  7. Algebraic dynamics of Bloch oscillations of ultra - cold atoms in optical lattice

    Directory of Open Access Journals (Sweden)

    H Pahlavani

    2016-09-01

    Full Text Available The dynamic of a charged quantum particle in a system of arrays of quantum well in tight-binding model, under the effect an external field, in one and two dimension, is studied by algebraic approach. The persistent‎ (quantum confinement and ‎transmission ‎(quantum teleportaion probabilities of this quantum particle in terms of infinite-variable Bessel functions is calculated and the results is discussed by numerical method.

  8. Finite-volume versus streaming-based lattice Boltzmann algorithm for fluid-dynamics simulations: A one-to-one accuracy and performance study.

    Science.gov (United States)

    Shrestha, Kalyan; Mompean, Gilmar; Calzavarini, Enrico

    2016-02-01

    A finite-volume (FV) discretization method for the lattice Boltzmann (LB) equation, which combines high accuracy with limited computational cost is presented. In order to assess the performance of the FV method we carry out a systematic comparison, focused on accuracy and computational performances, with the standard streaming lattice Boltzmann equation algorithm. In particular we aim at clarifying whether and in which conditions the proposed algorithm, and more generally any FV algorithm, can be taken as the method of choice in fluid-dynamics LB simulations. For this reason the comparative analysis is further extended to the case of realistic flows, in particular thermally driven flows in turbulent conditions. We report the successful simulation of high-Rayleigh number convective flow performed by a lattice Boltzmann FV-based algorithm with wall grid refinement.

  9. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    Energy Technology Data Exchange (ETDEWEB)

    Antipov, S. A.; Nagaitsev, S.; Valishev, A.

    2017-04-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually lead to a resonant behavior and a reduction of the dynamic aperture. One of the goals of the IOTA research program is to achieve a high betatron tune spread, while retaining a large dynamic aperture using conventional octupole magnets in a special but realistic accelerator configuration. In this report, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for suppression of space-charge induced instabilities in high intensity machines.

  10. Coupled Vortex-Lattice Flight Dynamic Model with Aeroelastic Finite-Element Model of Flexible Wing Transport Aircraft with Variable Camber Continuous Trailing Edge Flap for Drag Reduction

    Science.gov (United States)

    Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh

    2013-01-01

    This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.

  11. Influence of carbon dopants on the structure, elasticity and lattice dynamics of Ti5Si3C x Nowotny phases

    Science.gov (United States)

    Wdowik, Urszula D.; Wasik, Magdalena; Twardowska, Agnieszka

    2016-02-01

    Density functional theory studies on the Ti5Si3C x systems with various concentrations of carbon impurities (x=0, 0.25, 0.50, 1.00 ) are reported. The effects of interstitial carbon atoms on crystal and electronic structures, and on the elastic and vibrational properties of the Ti5Si3C x compound are analysed and discussed. The results of the present investigations indicate not only strong bonding between carbon atoms and their neighbouring titanium atoms, but also the effects of carbon impurities on the atomic bonds beyond the immediate proximity of the dopants. These determine to a great extent the electron densities of states, and the structural and elastic properties of the Ti5Si3C x Nowotny phases. Although carbon atoms tend to stabilise Ti5Si3C x phases, they also have a negative effect on their ductile properties. The strong impact of carbon impurities on the lattice dynamics of Ti5Si3C x compounds is revealed by the phonon and Raman spectra, which remain sensitive to changes in the interatomic distances. In C-doped systems the phonon bands originating from the vibrations of carbon impurities appear at high frequencies and remain well-separated from the lower lying phonon bands dominated by the vibrations of Ti and Si sublattices. The lower frequency phonon bands also experience changes due to the incorporated dopants. Impurities occupying the interstitials of the Ti5Si3 lattice are responsible for the appearance of new infrared active and optically inactive modes of A 2u , E 1u and E 2u symmetries, leaving the number of Raman active modes unchanged. Modifications to the dynamical properties of ternary Ti5Si3C x phases manifest themselves via shifts and the suppression of phonon peaks as well as the emergence of new phonon peaks which are absent in the binary Ti5Si3 system. The observed effects become enhanced with an increased concentration of carbon impurities.

  12. Anharmonic Noninertial Lattice Dynamics during Ultrafast Nonthermal Melting of InSb

    Science.gov (United States)

    Zijlstra, Eeuwe S.; Walkenhorst, Jessica; Garcia, Martin E.

    2008-09-01

    We compute the potential energy surface of femtosecond-laser-excited InSb along the directions in which the crystal becomes soft. Using dynamical simulations the time dependence of the atomic coordinates is obtained. We find that at high excitation densities the anharmonicity of the potential energy surface becomes significant after ˜100fs. On the basis of our results we explain recent time-resolved x-ray diffraction experiments. We point out that an alternative model for ultrafast melting [A. M. Lindenberg , Science 308, 392 (2005)SCIEAS0036-807510.1126/science.1107996] is inconsistent with our calculations.

  13. Generic dynamical phase transition in one-dimensional bulk-driven lattice gases with exclusion

    Science.gov (United States)

    Lazarescu, Alexandre

    2017-06-01

    Dynamical phase transitions are crucial features of the fluctuations of statistical systems, corresponding to boundaries between qualitatively different mechanisms of maintaining unlikely values of dynamical observables over long periods of time. They manifest themselves in the form of non-analyticities in the large deviation function of those observables. In this paper, we look at bulk-driven exclusion processes with open boundaries. It is known that the standard asymmetric simple exclusion process exhibits a dynamical phase transition in the large deviations of the current of particles flowing through it. That phase transition has been described thanks to specific calculation methods relying on the model being exactly solvable, but more general methods have also been used to describe the extreme large deviations of that current, far from the phase transition. We extend those methods to a large class of models based on the ASEP, where we add arbitrary spatial inhomogeneities in the rates and short-range potentials between the particles. We show that, as for the regular ASEP, the large deviation function of the current scales differently with the size of the system if one considers very high or very low currents, pointing to the existence of a dynamical phase transition between those two regimes: high current large deviations are extensive in the system size, and the typical states associated to them are Coulomb gases, which are highly correlated; low current large deviations do not depend on the system size, and the typical states associated to them are anti-shocks, consistently with a hydrodynamic behaviour. Finally, we illustrate our results numerically on a simple example, and we interpret the transition in terms of the current pushing beyond its maximal hydrodynamic value, as well as relate it to the appearance of Tracy-Widom distributions in the relaxation statistics of such models. , which features invited work from the best early-career researchers working

  14. Electron-Cloud Pinch Dynamics in Presence of Lattice Magnet Fields

    CERN Document Server

    Franchetti, G

    2011-01-01

    The pinch of the electron cloud due to a passing proton bunch was extensively studied in a field free region and in a dipolar magnetic field. For the latter study, a strong field approximation helped to formulate the equations of motion and to understand the complex electron pinch dynamics, which exhibited some similarities with the field-free situation. Here we extend the analysis to the case of electron pinch in quadrupoles and in sextupoles. We discuss the limits of validity for the strong field approximation and we evaluate the relative magnitude of the peak tune shift along the bunch expected for the different fields.

  15. An Algorithm on Generating Lattice Based on Layered Concept Lattice

    Directory of Open Access Journals (Sweden)

    Zhang Chang-sheng

    2013-08-01

    Full Text Available Concept lattice is an effective tool for data analysis and rule extraction, a bottleneck factor on impacting the applications of concept lattice is how to generate lattice efficiently. In this paper, an algorithm LCLG on generating lattice in batch processing based on layered concept lattice is developed, this algorithm is based on layered concept lattice, the lattice is generated downward layer by layer through concept nodes and provisional nodes in current layer; the concept nodes are found parent-child relationships upward layer by layer, then the Hasse diagram of inter-layer connection is generated; in the generated process of the lattice nodes in each layer, we do the pruning operations dynamically according to relevant properties, and delete some unnecessary nodes, such that the generating speed is improved greatly; the experimental results demonstrate that the proposed algorithm has good performance.

  16. Dynamic mean field theory for lattice gas models of fluid mixtures confined in mesoporous materials.

    Science.gov (United States)

    Edison, J R; Monson, P A

    2013-11-12

    We present the extension of dynamic mean field theory (DMFT) for fluids in porous materials (Monson, P. A. J. Chem. Phys. 2008, 128, 084701) to the case of mixtures. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable equilibrium states for fluids in pores after a change in the bulk pressure or composition. It is especially useful for studying systems where there are capillary condensation or evaporation transitions. Nucleation processes associated with these transitions are emergent features of the theory and can be visualized via the time dependence of the density distribution and composition distribution in the system. For mixtures an important component of the dynamics is relaxation of the composition distribution in the system, especially in the neighborhood of vapor-liquid interfaces. We consider two different types of mixtures, modeling hydrocarbon adsorption in carbon-like slit pores. We first present results on bulk phase equilibria of the mixtures and then the equilibrium (stable/metastable) behavior of these mixtures in a finite slit pore and an inkbottle pore. We then use DMFT to describe the evolution of the density and composition in the pore in the approach to equilibrium after changing the state of the bulk fluid via composition or pressure changes.

  17. Lattice dynamics of CaSiO3 at high temperatures and pressures

    Science.gov (United States)

    Holiday, A.; Sun, T.; Zhang, D.; Wentzcovitch, R. M.

    2012-12-01

    Cubic CaSiO3-perovskite is a minor but important phase of the Earth's lower mantle. Its thermodynamics and elastic properties have been investigated by multiple techniques but its behavior at lower mantle conditions is still elusive. It is a mechanically unstable phase at low temperatures but it is stabilized at lower mantle temperatures. We have investigated its vibrational properties at high pressures and temperatures of the lower mantle. We have projected ionic velocities from ab initio molecular dynamics trajectories onto vibrational normal modes and computed the mode-mode correlation functions from which we extract phonon frequencies and life times at finite temperatures. These correlations clearly indicate that normal modes with imaginary frequencies at 0 K are stabilized with increasing temperature. To overcome the finite size effect inherent in molecular dynamics simulations, a renormalized second-order force constant matrix in real space is constructed from the phonon frequencies at finite temperature and the phonon polarization vectors. Phonon dispersions and vibrational density of states are then determined by Fourier interpolation using the renormalized force constant matrix. These temperature dependent dispersions allow us to investigate thermodynamics and thermal elastic properties at lower mantle conditions.

  18. Lattice dynamics of cubic CaSiO3 perovskite at high temperatures and pressures

    Science.gov (United States)

    Sun, Tao; Zhang, Dong-Bo; Wentzcovitch, Renata M.

    2013-03-01

    Cubic CaSiO3-perovskite is a minor but important phase of the Earth's lower mantle. It is a mechanically unstable phase at low temperatures but it is stabilized at lower mantle temperatures. We have investigated its vibrational properties at high pressures and temperatures of the lower mantle. We have projected ionic velocities from ab initio molecular dynamics trajectories onto vibrational normal modes and computed the mode-mode correlation function from which we extract phonon frequencies and life times at finite temperatures. These correlations clearly indicate that normal modes with imaginary frequencies at 0 K are stabilized with increasing temperature. To overcome the finite size effect inherent in molecular dynamics simulations, a renormalized second-order force constant matrix in real space is constructed from the phonon frequencies at finite temperature and the phonon polarization vectors. Phonon dispersions and vibrational density of states are then determined by Fourier interpolation using the renormalized force matrix. These temperature dependent dispersions allow us to investigate thermodynamics and thermal elastic properties at lower mantle conditions. Supported by NSF Grants EAR-1047626 and EAR-0810272.

  19. A multispin algorithm for the Kob-Andersen stochastic dynamics on regular lattices

    Science.gov (United States)

    Boccagna, Roberto

    2017-07-01

    The aim of the paper is to propose an algorithm based on the Multispin Coding technique for the Kob-Andersen glassy dynamics. We first give motivations to speed up the numerical simulation in the context of spin glass models [M. Mezard, G. Parisi, M. Virasoro, Spin Glass Theory and Beyond (World Scientific, Singapore, 1987)]; after defining the Markovian dynamics as in [W. Kob, H.C. Andersen, Phys. Rev. E 48, 4364 (1993)] as well as the related interesting observables, we extend it to the more general framework of random regular graphs, listing at the same time some known analytical results [C. Toninelli, G. Biroli, D.S. Fisher, J. Stat. Phys. 120, 167 (2005)]. The purpose of this work is a dual one; firstly, we describe how bitwise operators can be used to build up the algorithm by carefully exploiting the way data are stored on a computer. Since it was first introduced [M. Creutz, L. Jacobs, C. Rebbi, Phys. Rev. D 20, 1915 (1979); C. Rebbi, R.H. Swendsen, Phys. Rev. D 21, 4094 (1980)], this technique has been widely used to perform Monte Carlo simulations for Ising and Potts spin systems; however, it can be successfully adapted to more complex systems in which microscopic parameters may assume boolean values. Secondly, we introduce a random graph in which a characteristic parameter allows to tune the possible transition point. A consistent part is devoted to listing the numerical results obtained by running numerical simulations.

  20. Lattice Bosons

    CERN Document Server

    Chakrabarti, J; Bagchi, B; Chakrabarti, Jayprokas; Basu, Asis; Bagchi, Bijon

    2000-01-01

    Fermions on the lattice have bosonic excitations generated from the underlying periodic background. These, the lattice bosons, arise near the empty band or when the bands are nearly full. They do not depend on the nature of the interactions and exist for any fermion-fermion coupling. We discuss these lattice boson solutions for the Dirac Hamiltonian.

  1. Optimization of dynamic aperture for hadron lattices in eRHIC

    Energy Technology Data Exchange (ETDEWEB)

    Jing, Yichao [Brookhaven National Lab. (BNL), Upton, NY (United States); Litvinenko, Vladimir [Brookhaven National Lab. (BNL), Upton, NY (United States); Trbojevic, Dejan [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-05-03

    The potential upgrade of the Relativistic Heavy Ion Collider (RHIC) to an electron ion collider (eRHIC) involves numerous extensive changes to the existing collider complex. The expected very high luminosity is planned to be achieved at eRHIC with the help of squeezing the beta function of the hadron ring at the IP to a few cm, causing a large rise of the natural chromaticities and thus bringing with it challenges for the beam long term stability (Dynamic aperture). We present our effort to expand the DA by carefully tuning the nonlinear magnets thus controlling the size of the footprints in tune space and all lower order resonance driving terms. We show a reasonably large DA through particle tracking over millions of turns of beam revolution.

  2. Hydrogen storage: Lattice dynamics of orthorhombic NaMgH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Bouhadda, Youcef, E-mail: bouhadda@yahoo.co [Unite de Recherche Appliquee en Energies Renouvelables, BP 88 Ghardaia (Algeria); Fenineche, Noureddine [LERMPS, UTBM, Belfort (France); Boudouma, Youcef [Faculte de Physique, USTHB, Algiers (Algeria)

    2011-02-15

    In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH{sub 3}, devoted for hydrogen storage. Density functional theory using pseudopotential methods and generalized gradient approximation has been used. A good agreement between the calculated structural parameters and the experimental data was found. A linear-response approach for the density functional theory is used in order to derive the Born effective charge tensors, the dielectric permittivity tensors, the phonon frequencies at the center of the Brillouin zone, the phonon-dispersion curves and the corresponding density of states for NaMgH{sub 3} material. The obtained phonon frequencies at the zone center ({Gamma} point) for the Raman-active and infrared-active modes are analyzed. Thermodynamic functions using the phonon density of states are also calculated.

  3. Lattice dynamics and thermal equation of state of cubic CaSiO3 perovskite

    Science.gov (United States)

    Sun, T.; Wentzcovitch, R. M.

    2014-12-01

    CaSiO3 perovskite (CaPv) is believed to be the third most abundant mineral in the Earth's lower mantle and is a major component of mid-ocean ridge basalt (MORB). A well constrained thermal equation of state for CaPv is key to several geophysical problems, e.g., lower mantle composition, density contrast between mantle and plates, nature of D" region, etc. Its experimental and theoretical determination have been very challenging because the cubic structure that CaPv adopts at lower mantle conditions is unstable at low temperatures and some of its harmonic phonons have imaginary frequencies. We have used a recently developed hybrid method combining ab initio molecular dynamics with vibrational normal mode analysis to compute its free energy and thermal equation of state at lower mantle conditions. These results are essential to understand the fate of subducted MORB in the mantle. Research supported by NSF grants EAR-1319361 and EAR-1019853

  4. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations.

    Science.gov (United States)

    Varnik, F; Gross, M; Moradi, N; Zikos, G; Uhlmann, P; Müller-Buschbaum, P; Magerl, D; Raabe, D; Steinbach, I; Stamm, M

    2011-05-11

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  5. A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance.

    Science.gov (United States)

    Jiang, Jin-Wu; Wang, Bing-Shen; Wang, Jian-Sheng; Park, Harold S

    2015-03-04

    Single-layer graphene is so flexible that its flexural mode (also called the ZA mode, bending mode, or out-of-plane transverse acoustic mode) is important for its thermal and mechanical properties. Accordingly, this review focuses on exploring the relationship between the flexural mode and thermal and mechanical properties of graphene. We first survey the lattice dynamic properties of the flexural mode, where the rigid translational and rotational invariances play a crucial role. After that, we outline contributions from the flexural mode in four different physical properties or phenomena of graphene-its thermal conductivity, thermal expansion, Young's modulus and nanomechanical resonance. We explain how graphene's superior thermal conductivity is mainly due to its three acoustic phonon modes at room temperature, including the flexural mode. Its coefficient of thermal expansion is negative in a wide temperature range resulting from the particular vibration morphology of the flexural mode. We then describe how the Young's modulus of graphene can be extracted from its thermal fluctuations, which are dominated by the flexural mode. Finally, we discuss the effects of the flexural mode on graphene nanomechanical resonators, while also discussing how the essential properties of the resonators, including mass sensitivity and quality factor, can be enhanced.

  6. Effect of doping on lattice dynamics and electron-phonon coupling of the actinides Ac-Th alloy

    Science.gov (United States)

    de Coss-Martínez, R.; González-Castelazo, P.; De la Peña-Seaman, O.; Heid, R.; Bohnen, K.-P.

    2017-09-01

    We have studied the electronic, lattice dynamical, and electron-phonon properties of the actinides Ac1-x Th x alloy within the framework of density functional perturbation theory. The self-consistent virtual crystal approximation is used for the alloy modeling, and spin-orbit coupling is included in the calculation of all relevant quantities. An overall decrease of the electron-phonon coupling (λ) by 53% from Ac to Th was observed. However, its dependence on x shows a non-linear behavior. λ reduces just 6% from Ac to a Th content of x=0.4 , then drops drastically (˜47% ) from there until x=1 . The large decrease of λ for x>0.4 is due to the reduction of the density of states at the Fermi level (N(E_F) ), combined with a general phonon hardening. On contrast, the behavior for x ≤slant 0.4 is the result of a subtle balance between an enhancement of phase space and the above mentioned effects on N(E_F) and the phonons. The phase-space enhancement is related to the appearance of Kohn anomalies, which fade away as the Th concentration increases.

  7. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela

    2015-06-15

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  8. Switching dynamics and linear response spectra of a driven one-dimensional nonlinear lattice containing an intrinsic localized mode.

    Science.gov (United States)

    Sato, M; Imai, S; Fujita, N; Shi, W; Takao, Y; Sada, Y; Hubbard, B E; Ilic, B; Sievers, A J

    2013-01-01

    An intrinsic localized mode (ILM) represents a localized vibrational excitation in a nonlinear lattice. Such a mode will stay in resonance as the driver frequency is changed adiabatically until a bifurcation point is reached, at which point the ILM switches and disappears. The dynamics behind switching in such a many body system is examined here through experimental measurements and numerical simulations. Linear response spectra of a driven micromechanical array containing an ILM were measured in the frequency region between two fundamentally different kinds of bifurcation points that separate the large amplitude ILM state from the two low amplitude vibrational states. Just as a natural frequency can be associated with a driven harmonic oscillator, a similar natural frequency has been found for a driven ILM via the beat frequency between it and a weak, tunable probe. This finding has been confirmed using numerical simulations. The behavior of this nonlinear natural frequency plays important but different roles as the two bifurcation points are approached. At the upper transition its frequency coalesces with the driver and the resulting bifurcation is very similar to the saddle-node bifurcation of a single driven Duffing oscillator, which is treated in an Appendix. The lower transition occurs when the four-wave mixing partner of the natural frequency of the ILM intersects the topmost extended band mode of the same symmetry. The properties of linear local modes associated with the driven ILM are also identified experimentally for the first time and numerically but play no role in these transitions.

  9. Switching dynamics and linear response spectra of a driven one-dimensional nonlinear lattice containing an intrinsic localized mode

    Science.gov (United States)

    Sato, M.; Imai, S.; Fujita, N.; Shi, W.; Takao, Y.; Sada, Y.; Hubbard, B. E.; Ilic, B.; Sievers, A. J.

    2013-01-01

    An intrinsic localized mode (ILM) represents a localized vibrational excitation in a nonlinear lattice. Such a mode will stay in resonance as the driver frequency is changed adiabatically until a bifurcation point is reached, at which point the ILM switches and disappears. The dynamics behind switching in such a many body system is examined here through experimental measurements and numerical simulations. Linear response spectra of a driven micromechanical array containing an ILM were measured in the frequency region between two fundamentally different kinds of bifurcation points that separate the large amplitude ILM state from the two low amplitude vibrational states. Just as a natural frequency can be associated with a driven harmonic oscillator, a similar natural frequency has been found for a driven ILM via the beat frequency between it and a weak, tunable probe. This finding has been confirmed using numerical simulations. The behavior of this nonlinear natural frequency plays important but different roles as the two bifurcation points are approached. At the upper transition its frequency coalesces with the driver and the resulting bifurcation is very similar to the saddle-node bifurcation of a single driven Duffing oscillator, which is treated in an Appendix. The lower transition occurs when the four-wave mixing partner of the natural frequency of the ILM intersects the topmost extended band mode of the same symmetry. The properties of linear local modes associated with the driven ILM are also identified experimentally for the first time and numerically but play no role in these transitions.

  10. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    Science.gov (United States)

    Nurlaela, Ela; Harb, Moussab; del Gobbo, Silvano; Vashishta, Manish; Takanabe, Kazuhiro

    2015-09-01

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange-correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  11. Effects of viscoelasticity on droplet dynamics and break-up in microfluidic T-Junctions: a lattice Boltzmann study

    CERN Document Server

    Gupta, Anupam

    2015-01-01

    The effects of viscoelasticity on the dynamics and break-up of fluid threads in microfluidic T-junctions are investigated using numerical simulations of dilute polymer solutions at changing the Capillary number ($\\mbox {Ca}$), i.e. at changing the balance between the viscous forces and the surface tension at the interface, up to $\\mbox{Ca} \\approx 3 \\times 10^{-2}$. A Navier-Stokes (NS) description of the solvent based on the lattice Boltzmann models (LBM) is here coupled to constitutive equations for finite extensible non-linear elastic dumbbells with the closure proposed by Peterlin (FENE-P model). We present the results of three-dimensional simulations in a range of $\\mbox{Ca}$ which is broad enough to characterize all the three characteristic mechanisms of breakup in the confined T-junction, i.e. ${\\it squeezing}$, ${\\it dripping}$ and ${\\it jetting}$ regimes. The various model parameters of the FENE-P constitutive equations, including the polymer relaxation time $\\tau_P$ and the finite extensibility para...

  12. SPIN ON THE LATTICE.

    Energy Technology Data Exchange (ETDEWEB)

    ORGINOS,K.

    2003-01-07

    I review the current status of hadronic structure computations on the lattice. I describe the basic lattice techniques and difficulties and present some of the latest lattice results; in particular recent results of the RBC group using domain wall fermions are also discussed. In conclusion, lattice computations can play an important role in understanding the hadronic structure and the fundamental properties of Quantum Chromodynamics (QCD). Although some difficulties still exist, several significant steps have been made. Advances in computer technology are expected to play a significant role in pushing these computations closer to the chiral limit and in including dynamical fermions. RBC has already begun preliminary dynamical domain wall fermion computations [49] which we expect to be pushed forward with the arrival of QCD0C. In the near future, we also expect to complete the non-perturbative renormalization of the relevant derivative operators in quenched QCD.

  13. Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

    Science.gov (United States)

    Temizer, Ümüt; Keskin, Mustafa; Canko, Osman

    2009-10-01

    The dynamic behavior of a two-sublattice spin-1 Ising model with a crystal-field interaction ( D) in the presence of a time-varying magnetic field on a hexagonal lattice is studied by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=1 and S=1. For this spin arrangement, any spin at one lattice site has two nearest-neighbor spins on the same sublattice, and four on the other sublattice. The intersublattice interaction is antiferromagnetic. We employ the Glauber transition rates to construct the mean-field dynamical equations. Firstly, we study time variations of the average magnetizations in order to find the phases in the system, and the temperature dependence of the average magnetizations in a period, which is also called the dynamic magnetizations, to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (continuous and discontinuous) of transitions. Then, the behavior of the total dynamic magnetization as a function of the temperature is investigated to find the types of the compensation behavior. Dynamic phase diagrams are calculated for both DPT points and dynamic compensation effect. Phase diagrams contain the paramagnetic (p) and antiferromagnetic (af) phases, the p+af and nm+p mixed phases, nm is the non-magnetic phase, and the compensation temperature or the L-type behavior that strongly depend on the interaction parameters. For D3.8275, H0 is the magnetic field amplitude, the compensation effect does not appear in the system.

  14. One-dimensional lattice of oscillators coupled through power-law interactions: Continuum limit and dynamics of spatial Fourier modes

    NARCIS (Netherlands)

    Gupta, S.; Potters, M.G.; Ruffo, S.

    2012-01-01

    We study synchronization in a system of phase-only oscillators residing on the sites of a one-dimensional periodic lattice. The oscillators interact with a strength that decays as a power law of the separation along the lattice length and is normalized by a size-dependent constant. The exponent α of

  15. Application of a lattice Boltzmann-immersed boundary method for fluid-filament dynamics and flow sensing.

    Science.gov (United States)

    O Connor, Joseph; Revell, Alistair; Mandal, Parthasarathi; Day, Philip

    2016-07-26

    Complex fluid-structure interactions between elastic filaments, or cilia, immersed in viscous flows are commonplace in nature and bear important roles. Some biological systems have evolved to interpret flow-induced motion into signals for the purpose of feedback response. Given the challenges associated with extracting meaningful experimental data at this scale, there has been particular focus on the numerical study of these effects. Porous models have proven useful where cilia arrangements are relatively dense, but for more sparse configurations the dynamic interactions of individual structures play a greater role and direct modelling becomes increasingly necessary. The present study reports efforts towards explicit modelling of regularly spaced wall-mounted cilia using a lattice Boltzmann-immersed boundary method. Both steady and forced unsteady 2D channel flows at different Reynolds numbers are investigated, with and without the presence of a periodic array of elastic inextensible filaments. It is demonstrated that the structure response depends significantly on Reynolds number. For low Reynolds flow, the recirculation vortex aft of successive filaments is small relative to the cilia spacing and does not fully bridge the gap, in which case the structure lags the flow. At higher Reynolds number, when this gap is fully bridged the structure and flow move in phase. The trapping of vortices between cilia is associated with relatively lower wall shear stress. At low to intermediate Reynolds, vortex bridging is incomplete and large deflection is still possible, which is reflected in the tip dynamics and wall shear stress profiles. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics--a Comparative Study with Gallium Nitride.

    Science.gov (United States)

    Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L; Roy, Ajit K; Luo, Tengfei

    2016-03-01

    Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN)--another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics.

  17. Coherence and spectral weight transfer in the dynamic structure factor of cold lattice bosons

    Science.gov (United States)

    Zaleski, T. A.; Kopeć, T. K.

    2017-01-01

    Ultracold atoms have been used to create novel correlated quantum phases allowing to address many solid-state physics problems using the quasi-particle concept, which is the foundation of our understanding of many-body quantum systems. For bosons, the simplest kinds of excited states involve two particles and they are connected to the dynamic structure factor S (k , ω) , measured using Bragg spectroscopy, similarly to the angle-resolved photoemission spectroscopy (ARPES) in solid state physics - a major tool in the study of high-Tc cuprates. Calculation of S (k , ω) requires a significant numerical effort to determine multidimensional convolutions of momentum and frequency dependent constituents functions, which we achieve using parallelized fast Fourier transform. As a result, we are able to show that spectral weight transfer between low and high energies is an intrinsic property of the strongly correlated Bose system in close analogy to the doped Mott-Hubbard electronic insulator. Furthermore, the appearance of sharp coherence peaks in the superfluid phase of the cold bosons closely resembles the formation of sharply defined quasiparticle excitations below Tc in cuprates suggesting an intimate connection between the intrinsic nature of these seemingly different systems.

  18. Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

    Institute of Scientific and Technical Information of China (English)

    Wu Tian-Yu; Lai Wen-Sheng; Fu Bao-Qin

    2013-01-01

    The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium.By exchanging velocities of atoms in different regions,the stable heat flux and the temperature gradient are established to calculate the thermal conductivity.The phonon thermal conductivities under different conditions,such as different heat exchange frequencies,different temperatures,different crystallographic orientations,and crossing grain boundary (GB),are studied in detail with considering the finite size effect.It turns out that the phonon thermal conductivity decreases with the increase of temperature,and displays anisotropies along different crystallographic orientations.The phonon thermal conductivity in [0001] direction (close-packed plane) is largest,while the values in other two directions of [2(1)(1)0] and [01 (1)0] are relatively close.In the region near GB,there is a sharp temperature drop,and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K,suggesting that the GB may act as a thermal barrier in the crystal.

  19. He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

    Energy Technology Data Exchange (ETDEWEB)

    1990-01-01

    During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO.

  20. Lattice dynamics and electronic structure of energetic solids LiN3 and NaN3: A first principles study

    OpenAIRE

    Babu, K Ramesh; Vaitheeswaran, G.

    2013-01-01

    We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on the ground- state structural properties is studied by using various dispersion corrected density functionals. Based on the equilibrium crystal structure, the elastic constants, phonon dispersion and phonon density of states of the compounds are calculated. Th...

  1. Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

    Science.gov (United States)

    Ibarra-Hernández, Wilfredo; Elsayed, Hannan; Romero, Aldo H.; Bautista-Hernández, Alejandro; Olguín, Daniel; Cantarero, Andrés

    2017-07-01

    There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, P 6 ¯m 2 as it becomes the lower energy configuration for other considered stackings. The structural, vibrational, and optical properties of this layered compound have been calculated using density functional theory. The structure is shown to be energetically, thermally, and elastically stable, which indicates its possible chemical synthesis. A correlation of the theoretical physical properties with respect to its parent compounds is extensively discussed. One of the most interesting properties is the low thermal conductivity, which indicates its potential use in thermolectric applications. Additionally, we discuss the possibility of using electronic gap engineering methods, which can help us to tune the optical emission in a variable range close to that used in the field of biological systems (NIR). Finally, the importance of considering properly van der Waals dispersion in layered materials has been emphasized as included in the exchange correlation functional. As for the presence of atoms with important spin-orbit coupling, relativistic corrections have been included.

  2. Computation of transitional flow past a circular cylinder using multiblock lattice Boltzmann method with a dynamic subgrid scale model

    Energy Technology Data Exchange (ETDEWEB)

    Premnath, Kannan N [Department of Mechanical Engineering, University of Colorado Denver, 1200 Larimer Street, Denver, CO 80217 (United States); Pattison, Martin J [HyPerComp Inc., 2629 Townsgate Road, Suite 105, Westlake Village, CA 91361 (United States); Banerjee, Sanjoy, E-mail: kannan.premnath@ucdenver.edu, E-mail: kannan.np@gmail.com [Department of Chemical Engineering, City College of New York, City University of New York, New York, NY 10031 (United States)

    2013-10-15

    Lattice Boltzmann method (LBM) is a kinetic based numerical scheme for the simulation of fluid flow. While the approach has attracted considerable attention during the last two decades, there is a need for systematic investigation of its applicability for complex canonical turbulent flow problems of engineering interest, where the nature of the numerical properties of the underlying scheme plays an important role for their accurate solution. In this paper, we discuss and evaluate a LBM based on a multiblock approach for efficient large eddy simulation of three-dimensional external flow past a circular cylinder in the transitional regime characterized by the presence of multiple scales. For enhanced numerical stability at higher Reynolds numbers, a multiple relaxation time formulation is considered. The effect of subgrid scales is represented by means of a Smagorinsky eddy-viscosity model, where the model coefficient is computed locally by means of a dynamic procedure, providing better representation of flow physics with reduced empiricism. Simulations are performed for a Reynolds number of 3900 based on the free stream velocity and cylinder diameter for which prior data is available for comparison. The presence of laminar boundary layer which separates into a pair of shear layers that evolve into turbulent wakes impose particular challenge for numerical methods for this condition. The relatively low numerical dissipation introduced by the inherently parallel and second-order accurate LBM is an important computational asset in this regard. Computations using five different grid levels, where the various blocks are suitably aligned to resolve multiscale flow features show that the structure of the recirculation region is well reproduced and the statistics of the mean flow and turbulent fluctuations are in satisfactory agreement with prior data. (paper)

  3. Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

    Institute of Scientific and Technical Information of China (English)

    E. Deligoz; K. Colakoglu; Y. O. Ciftci

    2012-01-01

    Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also preented. The obtained results are in good agreement with the available experimental and theoretical data.

  4. Inelastic neutron scattering and lattice dynamics of ZrO2, Y2O3 and ThSiO4

    Indian Academy of Sciences (India)

    Preyoshi P Bose; R Mittal; N Choudhury; S L Chaplot

    2008-11-01

    Zirconia (ZrO2), yttria (Y2O3) and thorite (ThSiO4) are ceramic materials used for a wide range of industrial applications. The dynamical properties of these materials are of interest as they exhibit numerous interesting phase transitions at high temperature and pressure. Using a combination of inelastic neutron scattering and theoretical lattice dynamics we have studied the phonon spectra and thermodynamic properties of these compounds. The experimental data validate the theoretical model, while the model enables microscopic interpretations of the observed data. The calculated thermodynamic properties are in good agreement with the experimental data.

  5. Lattice dynamics and anharmonicity of CaZrF{sub 6} from Raman spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sanson, Andrea, E-mail: andrea.sanson@unipd.it [Department of Physics and Astronomy, University of Padova, Padova (Italy); Giarola, Marco; Mariotto, Gino [Department of Computer Science, University of Verona, Verona (Italy); Hu, Lei; Chen, Jun; Xing, Xianran [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing (China)

    2016-09-01

    Very recently it has been found that CaZrF{sub 6} exhibits a very large and isotropic negative thermal expansion (NTE), even greater than the current most popular NTE materials. In this work, the vibrational dynamics of CaZrF{sub 6} has been investigated by temperature-dependent Raman spectroscopy combined with ab initio calculations. As expected on the basis of the group theory for CaZrF{sub 6}, three Raman-active modes were identified: the F{sub 2g} mode peaked at about 236 cm{sup −1}, the E{sub g} mode at around 550–555 cm{sup −1}, and the A{sub g} mode peaked at about 637 cm{sup −1}. The temperature dependence of their frequencies follows an unusual trend: the F{sub 2g} mode, due to bending vibrations of fluorine atoms in the linear Ca-F-Zr chain, is hardened with increasing temperature, while the A{sub g} mode, corresponding to Ca-F-Zr bond stretching vibrations, is softened. We explain this anomalous behavior by separating implicit and explicit anharmonicity for both F{sub 2g} and A{sub g} modes. In fact, cubic anharmonicity (three-phonon processes) is observed to dominate the higher-frequency A{sub g} phonon-mode, quartic anharmonicity (four-phonon processes) is found to dominate the lower-frequency F{sub 2g} phonon-mode. As a result, the large NTE of CaZrF{sub 6} cannot be accurately predicted through the quasi-harmonic approximation. - Highlights: • A Raman and ab initio study of the lattice dynamics of CaZrF{sub 6} was performed. • All the Raman-active modes expected on the basis of the group theory were identified. • The temperature-dependence of the CaZrF{sub 6} Raman frequencies follows an unusual trend. • Explicit anharmonicity dominates for both F{sub 2g} and A{sub g} Raman modes. • The NTE of CaZrF{sub 6} cannot be accurately predicted by the quasi-harmonic approximation.

  6. Kenneth Wilson and lattice QCD

    CERN Document Server

    Ukawa, Akira

    2015-01-01

    We discuss the physics and computation of lattice QCD, a space-time lattice formulation of quantum chromodynamics, and Kenneth Wilson's seminal role in its development. We start with the fundamental issue of confinement of quarks in the theory of the strong interactions, and discuss how lattice QCD provides a framework for understanding this phenomenon. A conceptual issue with lattice QCD is a conflict of space-time lattice with chiral symmetry of quarks. We discuss how this problem is resolved. Since lattice QCD is a non-linear quantum dynamical system with infinite degrees of freedom, quantities which are analytically calculable are limited. On the other hand, it provides an ideal case of massively parallel numerical computations. We review the long and distinguished history of parallel-architecture supercomputers designed and built for lattice QCD. We discuss algorithmic developments, in particular the difficulties posed by the fermionic nature of quarks, and their resolution. The triad of efforts toward b...

  7. Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

    Directory of Open Access Journals (Sweden)

    Wei Zhang

    2016-07-01

    Full Text Available For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted.

  8. Comparative study on microstructure, crystallite size and lattice strain of as-deposited and thermal treatment silver silicon nitride coating on Ti6Al4V alloy

    Science.gov (United States)

    Zalilah, Umi; Mahmoodian, R.

    2017-06-01

    Silver silicon nitride coating were deposited on Ti6Al4V alloy using physical vapor deposition magnetron sputtering technique. Field Emission Spectroscopy (FESEM), Electron Dispersive Spectroscopy (EDS) and X-ray diffraction (XRD) were used to characterize as-deposited and after heat treatment of AgSiN coatings in order to understand the morphology, compositions and structure. Meanwhile, in determining the crystallite size and lattice strain, the simplified Williamson-Hall plot method was utilized. The heat treated coated sample shown to reveal granular surface structure, bigger crystallite size and lattice strain as compared to the as-deposited coated sample.

  9. Lattice dynamics of terbium

    DEFF Research Database (Denmark)

    Houmann, Jens Christian Gylden; Nicklow, R.M.

    1970-01-01

    of operation. Phonon frequencies for wave vectors along the principal symmetry directions have been determined and, in addition, measurements of phonon frequencies along the boundaries of the Brillouin zone and along a more general direction are reported. The data have been fitted with a Born- von Karman force...... model which includes interactions out to the eighth nearest neighbour...

  10. Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films

    Science.gov (United States)

    Wolloch, M.; Gruner, M. E.; Keune, W.; Mohn, P.; Redinger, J.; Hofer, F.; Suess, D.; Podloucky, R.; Landers, J.; Salamon, S.; Scheibel, F.; Spoddig, D.; Witte, R.; Roldan Cuenya, B.; Gutfleisch, O.; Hu, M. Y.; Zhao, J.; Toellner, T.; Alp, E. E.; Siewert, M.; Entel, P.; Pentcheva, R.; Wende, H.

    2016-11-01

    We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic x-ray scattering (NRIXS) across the metamagnetic transition of B2 FeRh in the bulk material and thin epitaxial films. We see distinct differences in the VDOS of the antiferromagnetic (AF) and ferromagnetic (FM) phases, which provide a microscopic proof of strong spin-phonon coupling in FeRh. The FM VDOS exhibits a particular sensitivity to the slight tetragonal distortions present in epitaxial films, which is not encountered in the AF phase. This results in a notable change in lattice entropy, which is important for the comparison between thin film and bulk results. Our calculations confirm the recently reported lattice instability in the AF phase. The imaginary frequencies at the X point depend critically on the Fe magnetic moment and atomic volume. Analyzing these nonvibrational modes leads to the discovery of a stable monoclinic ground-state structure, which is robustly predicted from DFT but not verified in our thin film experiments. Specific heat, entropy, and free energy calculated within the quasiharmonic approximation suggest that the new phase is possibly suppressed because of its relatively smaller lattice entropy. In the bulk phase, lattice vibrations contribute with the same sign and in similar magnitude to the isostructural AF-FM phase transition as excitations of the electronic and magnetic subsystems demonstrating that lattice degrees of freedom need to be included in thermodynamic modeling.

  11. Is the manifestation of the local dynamics in the spin-lattice NMR relaxation in dendrimers sensitive to excluded volume interactions?

    Science.gov (United States)

    Shavykin, Oleg V; Neelov, Igor M; Darinskii, Anatolii A

    2016-09-21

    The effect of excluded volume (EV) interactions on the manifestation of the local dynamics in the spin-lattice NMR relaxation in dendrimers has been studied by using Brownian dynamics simulations. The study was motivated by the theory developed by Markelov et al., [J. Chem. Phys., 2014, 140, 244904] for a Gaussian dendrimer model without EV interactions. The theory connects the experimentally observed dependence of the spin-lattice relaxation rate 1/T(1)H on the location of NMR active groups with the restricted flexibility (semiflexibility) of dendrimers. Semiflexibility was introduced through the correlations between the orientations of different segments. However, these correlations exist even in flexible dendrimer models with EV interactions. We have simulated coarse-grained flexible and semiflexible dendrimer models with and without EV interactions. Every dendrimer segment consisted of two rigid bonds. Semiflexibility was introduced through a potential which restricts the fluctuations of angles between neighboring bonds but does not change orientational correlations in the EV model as compared to the flexible case. The frequency dependence of the reduced 1/T(1)H(ωH) for segments and bonds belonging to different dendrimer shells was calculated. It was shown that the main effect of EV interactions consists of a much stronger contribution of the overall dendrimer rotation to the dynamics of dendrimer segments as compared to phantom models. After the exclusion of this contribution the manifestation of internal dynamics in spin-lattice NMR relaxation appears to be practically insensitive to EV interactions. For the flexible models, the position ωmax of the peak of the modified 1/T(1)H(ωH) does not depend on the shell number. For semiflexible models, the maximum of 1/T(1)H(ωH) for internal segments or bonds shifts to lower frequencies as compared to outer ones. The dependence of ωmax on the number of dendrimer shells appears to be universal for segments and

  12. Digital lattice gauge theories

    CERN Document Server

    Zohar, Erez; Reznik, Benni; Cirac, J Ignacio

    2016-01-01

    We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with $2+1$ dimensions and higher, are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through pertubative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a $\\mathbb{Z}_{3}$ lattice gauge theory with dynamical fermionic matter in $2+1$ dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms...

  13. Lattice dynamics of local defects in wide-gap semiconductors; Schwingungsverhalten lokaler Defekte in Breitband-Halbleitern

    Energy Technology Data Exchange (ETDEWEB)

    Kaczmarczyk, G.

    2006-07-01

    The group III-nitrides and zinc oxide are in the focus of material research because of their high application potential. The presentation of the first UV laser diode as well as blue light emitting diodes were the preliminary highlights. Although of all technological progress many physical questions are still open. In this work some of these questions are examined experimentally with Raman-scattering and theoretically with valence-force calculations. Many physical properties such as strain and doping concentration affect the lattice dynamics. As a start the phonons of the center of the Brillouin-zone in GaN, AlN, InN and ZnO are studied with first-order Raman-scattering. These results are the basis for advanced investigations. The acoustical and optical modes at the zone boundary and their combinations and overtones are determinated from the second-order Raman-scattering. Using the valence-force calculations the experimental frequencies are assigned to particular phonon branches or points of the Brillouin zone. The second part of this work treats systematically the physics of local vibrational modes. They occur due to intrinsic defects or impurities in the semiconductors. They are investigated with respect to the vibrational properties of the unperturbed crystals. In order to assign new experimentally found structures, calculations of local vibrational modes in GaN:Mg, GaN:As and ZnO:N systems were carried out. Furthermore, the calculations in Si- and C-doped hexagonal GaN suggest the frequency range for local vibrational modes. In the last section the influence of external parameters such as temperature or strain on the phonon frequency is analyzed. It is shown, that the influence on the temperature dependence of host phonons and local vibrational modes are dominated through different effects. In case of the host phonons it is mainly due to the volume effect whereas the local modes are highly affected by the anharmonic decay. Moreover, the calculations verified

  14. Improved treatments for general boundary conditions in the lattice Boltzmann method for convection-diffusion and heat transfer processes

    Science.gov (United States)

    Chen, Qing; Zhang, Xiaobing; Zhang, Junfeng

    2013-09-01

    In spite of the increasing applications of the lattice Boltzmann method (LBM) in simulating various flow and transport systems in recent years, complex boundary conditions for the convection-diffusion and heat transfer processes in LBM have not been well addressed. In this paper, we propose an improved bounce-back method by using the midpoint concentration value to modify the bounced-back density distribution for LBM simulations of the concentration field. An accurate finite-difference scheme in the normal boundary direction has also been introduced for gradient boundary conditions. Compared with existing boundary methods, our method has a simple algorithm and can easily deal with boundaries with general geometries, motions, and surface conditions (the Dirichlet, Neumann, and mixed conditions). Carefully designed simulations are performed to examine the capacity and accuracy of this proposed boundary method. Simulation results are compared with those from theory and a representative boundary method, and an improved performance is observed. We have also simulated the effect of reference velocity on global accuracy to examine the performance of our model in preserving the fundamental Galilean invariance. These boundary treatments for concentration boundary conditions can be readily applied to other processes such as heat transfer systems.

  15. Improved treatments for general boundary conditions in the lattice Boltzmann method for convection-diffusion and heat transfer processes.

    Science.gov (United States)

    Chen, Qing; Zhang, Xiaobing; Zhang, Junfeng

    2013-09-01

    In spite of the increasing applications of the lattice Boltzmann method (LBM) in simulating various flow and transport systems in recent years, complex boundary conditions for the convection-diffusion and heat transfer processes in LBM have not been well addressed. In this paper, we propose an improved bounce-back method by using the midpoint concentration value to modify the bounced-back density distribution for LBM simulations of the concentration field. An accurate finite-difference scheme in the normal boundary direction has also been introduced for gradient boundary conditions. Compared with existing boundary methods, our method has a simple algorithm and can easily deal with boundaries with general geometries, motions, and surface conditions (the Dirichlet, Neumann, and mixed conditions). Carefully designed simulations are performed to examine the capacity and accuracy of this proposed boundary method. Simulation results are compared with those from theory and a representative boundary method, and an improved performance is observed. We have also simulated the effect of reference velocity on global accuracy to examine the performance of our model in preserving the fundamental Galilean invariance. These boundary treatments for concentration boundary conditions can be readily applied to other processes such as heat transfer systems.

  16. The JKJ Lattice

    Science.gov (United States)

    Shigaki, Kenta; Noda, Fumiaki; Yamamoto, Kazami; Machida, Shinji; Molodojentsev, Alexander; Ishi, Yoshihiro

    2002-12-01

    The JKJ high-intensity proton accelerator facility consists of a 400-MeV linac, a 3-GeV 1-MW rapid-cycling synchrotron and a 50-GeV 0.75-MW synchrotron. The lattice and beam dynamics design of the two synchrotrons are reported.

  17. Ultra-fast Measurements of Optically Induced Lattice Dynamics in LuMnO3 Using Aluminum K-alpha X-Ray Diffraction.

    Science.gov (United States)

    Workman, J.; Wark, J. S.

    2005-10-01

    An experiment to study the structural dynamics at the ultra-fast time scale in optically-pumped samples is presented. Measurements of lattice dynamics in LuMnO3 are presented and compared to calculations using dynamical diffraction theory modified for hexagonal crystal structure. Ultra-fast x-ray emission is used to measure Bragg peak shifts using diffraction and compared to calculations. Results are presented for optical pump energy densities of 8 and 20-mJ/cm^2. The experiment uses ˜150 mJ of a 100fs Ti:Sapphire laser to excite K-alpha x-ray emission in an aluminum wire with ˜1-2% split off for the material pump. The x-ray emission is relayed using a spherical Quartz crystal to the sample target. Plans for experiments using Cu K-alpha emission to probe Fe samples will also be described.

  18. Thermo-elastic and lattice dynamical properties of Pd{sub 3}X (X = Ti, Zr, Hf) alloys: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Surucu, G. [Kaman MYO, Ahi Evran Univ., Kaman (Turkey); Colakoglu, K.; Ciftci, Y.O. [Gazi Univ., Teknikokullar, Dept. of Physics, Ankara (Turkey); Ozisik, H.B.; Deligoz, E., E-mail: edeligoz@yahoo.com [Alsaray Univ. (Turkey). Depet. of Physics

    2015-12-15

    Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd{sub 3}X (X = Ti, Zr, Hf) with D0{sub 24} and the L1{sub 2} structures. The elastic constants were predicted using the stress-finite strain technique. We performed numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio anisotropy factor, G/B ratio, and hardness. Our studies have showed that all Pd{sub 3}X (X = Ti, Zr, Hf) with D0{sub 24} and the L1{sub 2} structures are mechanically stable and relatively hard materials with low compressibility, and they could be considered as ductile systems. Also, the phonon dispersion curves and total and partial density of states were calculated and discussed for Pd{sub 3}X (X = Ti, Zr, Hf). We finally estimated some thermodynamic properties such as entropy, free energy, and heat capacity at the temperature range 0–1000 K. The calculated phonon frequencies of Pd{sub 3}X (X = Ti, Zr, Hf) are positive, indicating the dynamical stability of the studied compounds. For the first time, we have performed the numerical estimation of lattice dynamical properties for the compounds and still awaits experimental confirmation. The obtained ground state properties are in good agreement with those of experimental and theoretical studies. (author)

  19. A general treatment of dynamic integrity constraints

    NARCIS (Netherlands)

    de Brock, EO

    This paper introduces a general, set-theoretic model for expressing dynamic integrity constraints, i.e., integrity constraints on the state changes that are allowed in a given state space. In a managerial context, such dynamic integrity constraints can be seen as representations of "real world"

  20. A general treatment of dynamic integrity constraints

    NARCIS (Netherlands)

    de Brock, EO

    2000-01-01

    This paper introduces a general, set-theoretic model for expressing dynamic integrity constraints, i.e., integrity constraints on the state changes that are allowed in a given state space. In a managerial context, such dynamic integrity constraints can be seen as representations of "real world" cons

  1. Upper Semicontinuity and Kolmogorov ε-Entropy of Global Attractor for k-Dimensional Lattice Dynamical System Corresponding to Klein-Gordon-Schr(o)dinger Equation

    Institute of Scientific and Technical Information of China (English)

    Fu-qi Yin; Sheng-fan Zhou

    2006-01-01

    In this paper, we establish the existence of a global attractor for a coupled k-dimensional lattice dynamical system governed by a discrete version of the Klein-Gordon-Schrodinger Equation. An estimate of the upper bound of the Kolmogorov ε-entropy of the global attractor is made by a method of element decomposition and the covering property of a polyhedron by balls of radii ε in a finite dimensional space. Finally, a scheme to approximate the global attractor by the global attractors of finite-dimensional ordinary differential systems is presented .

  2. High statistics determination of the strong coupling constant in Taylor scheme and its OPE Wilson coefficient from lattice QCD with a dynamical charm

    CERN Document Server

    Blossier, B; Brinet, M; De Soto, F; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J

    2014-01-01

    This paper reports on the determination of $\\alpha_S$ from lattice simulations with 2+1+1 twisted-mass dynamical flavours {\\it via} the computation of the ghost-gluon coupling renormalized in the MOM Taylor scheme. A high-statistics sample of gauge configurations, used to evaluate the coupling from ghost and gluon propagators, allows for the appropriate update of previous results, now performing an improved analysis of data with reduced statistical errors and the systematical uncertainties under a better control.

  3. Dynamical process of skyrmion-helical magnetic transformation of the chiral-lattice magnet FeGe probed by small-angle resonant soft x-ray scattering

    Science.gov (United States)

    Yamasaki, Y.; Morikawa, D.; Honda, T.; Nakao, H.; Murakami, Y.; Kanazawa, N.; Kawasaki, M.; Arima, T.; Tokura, Y.

    2015-12-01

    Small-angle soft x-ray scattering in resonance with Fe L absorption edge has been investigated for helical magnetic order and magnetic skyrmion crystal (SkX) in B20-type cubic FeGe. Transformation of magnetic structures among helical, conical, SkX, and field-polarized spin-collinear forms is observed with the application of a magnetic field parallel to the incident soft x-ray. The resonant soft x-ray scattering with high q -resolution revealed a transient dynamics of SkX, such as rotation of SkX and variation of the SkX lattice constant, upon the change of magnetic field.

  4. Response of a particle in a one-dimensional lattice to an applied force: Dynamics of the effective mass

    CERN Document Server

    Duque-Gomez, Federico

    2012-01-01

    We study the behaviour of the expectation value of the acceleration of a particle in a one-dimensional periodic potential when an external homogeneous force is suddenly applied. The theory is formulated in terms of modified Bloch states that include the interband mixing induced by the force. This approach allows us to understand the behaviour of the wavepacket, which responds with a mass that is initially the bare mass, and subsequently oscillates around the value predicted by the effective mass. If Zener tunneling can be neglected, the expression obtained for the acceleration of the particle is valid over timescales of the order of a Bloch oscillation, which are of interest for experiments with cold atoms in optical lattices. We discuss how these oscillations can be tuned in an optical lattice for experimental detection.

  5. Fractional Lattice Dynamics: Nonlocal constitutive behavior generated by power law matrix functions and their fractional continuum limit kernels

    CERN Document Server

    Michelitsch, Thomas; Riascos, Alejandro; Nowakowski, Andrzej F; Nicolleau, Franck C G A

    2016-01-01

    We introduce positive elastic potentials in the harmonic approximation leading by Hamilton's variational principle to fractional Laplacian matrices having the forms of power law matrix functions of the simple local Bornvon Karman Laplacian. The fractional Laplacian matrices are well defined on periodic and infinite lattices in $n=1,2,3,..$ dimensions. The present approach generalizes the central symmetric second differenceoperator (Born von Karman Laplacian) to its fractional central symmetric counterpart (Fractional Laplacian matrix).For non-integer powers of the Born von Karman Laplacian, the fractional Laplacian matrix is nondiagonal with nonzero matrix elements everywhere, corresponding to nonlocal behavior: For large lattices the matrix elements far from the diagonal expose power law asymptotics leading to continuum limit kernels of Riesz fractional derivative type. We present explicit results for the fractional Laplacian matrix in 1D for finite periodic and infinite linear chains and their Riesz fractio...

  6. Dynamics of capillary condensation in lattice gas models of confined fluids: A comparison of dynamic mean field theory with dynamic Monte Carlo simulations

    Science.gov (United States)

    Edison, John R.; Monson, Peter A.

    2013-06-01

    This article addresses the accuracy of a dynamic mean field theory (DMFT) for fluids in porous materials [P. A. Monson, J. Chem. Phys. 128, 084701 (2008)], 10.1063/1.2837287. The theory is used to study the relaxation processes of fluids in pores driven by step changes made to a bulk reservoir in contact with the pore. We compare the results of the DMFT to those obtained by averaging over large numbers of dynamic Monte Carlo (DMC) simulation trajectories. The problem chosen for comparison is capillary condensation in slit pores, driven by step changes in the chemical potential in the bulk reservoir and involving a nucleation process via the formation of a liquid bridge. The principal difference between the DMFT results and DMC is the replacement of a distribution of nucleation times and location along the pore for the formation of liquid bridges by a single time and location. DMFT is seen to yield an otherwise qualitatively accurate description of the dynamic behavior.

  7. A Lattice-Gas Model of Microemulsions

    CERN Document Server

    Boghosian, B M; Emerton, A N; Boghosian, Bruce M.; Coveney, Peter V.; Emerton, Andrew N.

    1995-01-01

    We develop a lattice gas model for the nonequilibrium dynamics of microemulsions. Our model is based on the immiscible lattice gas of Rothman and Keller, which we reformulate using a microscopic, particulate description so as to permit generalisation to more complicated interactions, and on the prescription of Chan and Liang for introducing such interparticle interactions into lattice gas dynamics. We present the results of simulations to demonstrate that our model exhibits the correct phenomenology, and we contrast it with both equilibrium lattice models of microemulsions, and to other lattice gas models.

  8. Lattice theory

    CERN Document Server

    Donnellan, Thomas; Maxwell, E A; Plumpton, C

    1968-01-01

    Lattice Theory presents an elementary account of a significant branch of contemporary mathematics concerning lattice theory. This book discusses the unusual features, which include the presentation and exploitation of partitions of a finite set. Organized into six chapters, this book begins with an overview of the concept of several topics, including sets in general, the relations and operations, the relation of equivalence, and the relation of congruence. This text then defines the relation of partial order and then partially ordered sets, including chains. Other chapters examine the properti

  9. Spin dynamics and spin freezing in the triangular lattice antiferromagnets FeGa2S4 and NiGa2S4

    Science.gov (United States)

    Zhao, Songrui; Dalmas de Réotier, P.; Yaouanc, A.; MacLaughlin, D. E.; Mackie, J. M.; Bernal, O. O.; Nambu, Y.; Higo, T.; Nakatsuji, S.

    2012-08-01

    Magnetic susceptibility and muon spin relaxation (μSR) experiments have been carried out on the quasi-2D triangular-lattice spin S=2 antiferromagnet FeGa2S4. The μSR data indicate a sharp onset of a frozen or nearly frozen spin state at T*=31(2) K, twice the spin-glass-like freezing temperature Tf=16(1) K. The susceptibility becomes field dependent below T*, but no sharp anomaly is observed in any bulk property. A similar transition is observed in μSR data from the spin-1 isomorph NiGa2S4. In both compounds the dynamic muon spin relaxation rate λd(T) above T* agrees well with a calculation of spin-lattice relaxation by Chubukov, Sachdev, and Senthil in the renormalized classical regime of a 2D frustrated quantum antiferromagnet. There is no firm evidence for other mechanisms. At low temperatures, λd(T) becomes temperature independent in both compounds, indicating persistence of spin dynamics. Scaling of λd(T) between the two compounds is observed from ˜Tf to ˜1.5T*. Although the μSR data by themselves cannot exclude a truly static spin component below T*, together with the susceptibility data they are consistent with a slowly fluctuating “spin gel” regime between Tf and T*. Such a regime and the absence of a divergence in λd(T) at T* are features of two unconventional mechanisms: (1) binding/unbinding of Z2 vortex excitations, and (2) impurity spins in a nonmagnetic spin-nematic ground state. The absence of a sharp anomaly or history dependence at T* in the susceptibility of FeGa2S4, and the weakness of such phenomena in NiGa2S4, strongly suggest transitions to low-temperature phases with unconventional dynamics.

  10. Lattice design and beam dynamics studies of the high energy beam transport line in the RAON heavy ion accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Hyunchang, E-mail: hcjin@ibs.re.kr; Jang, Ji-Ho; Jang, Hyojae; Jeon, Dong-O

    2015-12-01

    In RAON heavy ion accelerator, beams generated by superconducting electron cyclotron resonance ion source (ECR-IS) or Isotope Separation On-Line (ISOL) system are accelerated by lower energy superconducting linac and high energy superconducting linac. The accelerated beams are used in the high energy experimental hall which includes bio-medical and muon-SR facilities, after passing through the high energy beam transport lines. At the targets of those two facilities, the stable and small beams meeting the requirements rigorously are required in the transverse plane. Therefore the beams must be safely sent to the targets and simultaneously satisfy the two requirements, the achromatic condition and the mid-plane symmetric condition, of the targets. For this reason, the lattice design of the high energy beam transport lines in which the long deflecting sections are included is considered as a significant issue in the RAON accelerator. In this paper, we will describe the calculated beam optics satisfying the conditions and present the result of particle tracking simulations with the designed lattice of the high energy beam transport lines in the RAON accelerator. Also, the orbit distortion caused by the machine imperfections and the orbit correction with correctors will be discussed.

  11. Fractional lattice charge transport

    Science.gov (United States)

    Flach, Sergej; Khomeriki, Ramaz

    2017-01-01

    We consider the dynamics of noninteracting quantum particles on a square lattice in the presence of a magnetic flux α and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics will be characterized by Bloch oscillations in the electrical field direction and dispersive ballistic transport in the perpendicular direction. For rational values of α and a corresponding discrete set of values of E(α) vanishing gaps in the spectrum induce a fractionalization of the charge in the perpendicular direction - while left movers are still performing dispersive ballistic transport, the complementary fraction of right movers is propagating in a dispersionless relativistic manner in the opposite direction. Generalizations and the possible probing of the effect with atomic Bose-Einstein condensates and photonic networks are discussed. Zak phase of respective band associated with gap closing regime has been computed and it is found converging to π/2 value. PMID:28102302

  12. Optimal control of HIV/AIDS dynamic: Education and treatment

    Science.gov (United States)

    Sule, Amiru; Abdullah, Farah Aini

    2014-07-01

    A mathematical model which describes the transmission dynamics of HIV/AIDS is developed. The optimal control representing education and treatment for this model is explored. The existence of optimal Control is established analytically by the use of optimal control theory. Numerical simulations suggest that education and treatment for the infected has a positive impact on HIV/AIDS control.

  13. Lattice Monte-Carlo study of pre-conformal dynamics in strongly flavoured QCD in the light of the chiral phase transition at finite temperature

    CERN Document Server

    Miura, Kohtaroh

    2012-01-01

    We study the thermal phase transition in colour SU(3) Quantum Chromodynamics (QCD) with a variable number of fermions in the fundamental representation by using lattice Monte-Carlo simulations. We collect the (pseudo) critical couplings for N_f=(0, 4, 6,8), and we investigate the pre-conformal dynamics associated with the infra-red fixed point in terms of the N_f dependence of the transition temperature. We propose three independent estimates of the number of flavour N_f^* where the conformal phase would emerge, which give consistent results within the largish errors. We consider lines of fixed N_t in the space of (N_f, bare lattice coupling), and locate the vanishing of the step scaling function for N_f^*\\sim 11.1\\pm 1.6. We define a typical interaction strength (g_TC) at the scale of critical temperature T_c, and we find that g_TC meets the zero temperature critical couplings estimated by the two-loop Schwinger Dyson equation or the IRFP coupling in the four-loop beta-function at N_f^*\\sim 12.5\\pm 0.7. Furt...

  14. Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4

    Science.gov (United States)

    Li, Yanlu; Fan, Weiliu; Sun, Honggang; Cheng, Xiufeng; Li, Pan; Zhao, Xian

    2011-06-01

    Li2CdGeS4 and Li2CdSnS4 are novel quaternary diamond-like semiconductors (DLSs) which have been synthesized recently. We present first-principles calculations of their electronic, optical and lattice dynamic properties with the plane-wave pseudopotential method. We have found an indirect band gap of 2.78 eV for Li2CdGeS4 and a direct band gap of 2.50 eV for Li2CdSnS4. The serious stretching vibrations of the Ge/Sn-S and Li-S bonds may enhance their phonon energies, and cause them to exhibit high heat capacities and Debye temperatures, which are promising for nonlinear optical applications. Compared with Cu-based DLSs, Li plays a key role in enlarging the band gaps and increasing the lattice phonon energies, which would increase the thermal conductivity accompanied by an increase of the optical damage threshold.

  15. Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics.

    Science.gov (United States)

    Pallipurath, Anuradha R; Skelton, Jonathan M; Warren, Mark R; Kamali, Naghmeh; McArdle, Patrick; Erxleben, Andrea

    2015-10-01

    Understanding the polymorphism exhibited by organic active-pharmaceutical ingredients (APIs), in particular the relationships between crystal structure and the thermodynamics of polymorph stability, is vital for the production of more stable drugs and better therapeutics, and for the economics of the pharmaceutical industry in general. In this article, we report a detailed study of the structure-property relationships among the polymorphs of the model API, Sulfamerazine. Detailed experimental characterization using synchrotron radiation is complemented by computational modeling of the lattice dynamics and mechanical properties, in order to study the origin of differences in millability and to investigate the thermodynamics of the phase equilibria. Good agreement is observed between the simulated phonon spectra and mid-infrared and Raman spectra. The presence of slip planes, which are found to give rise to low-frequency lattice vibrations, explains the higher millability of Form I compared to Form II. Energy/volume curves for the three polymorphs, together with the temperature dependence of the thermodynamic free energy computed from the phonon frequencies, explains why Form II converts to Form I at high temperature, whereas Form III is a rare polymorph that is difficult to isolate. The combined experimental and theoretical approach employed here should be generally applicable to the study of other systems that exhibit polymorphism.

  16. A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)

    Energy Technology Data Exchange (ETDEWEB)

    Kocak, B. [Gazi University, Department of Physics, Teknikokullar, 06500 Ankara (Turkey); Ciftci, Y.O., E-mail: yasemin@gazi.edu.tr [Gazi University, Department of Physics, Teknikokullar, 06500 Ankara (Turkey); Colakoglu, K. [Gazi University, Department of Physics, Teknikokullar, 06500 Ankara (Turkey); Deligoz, E. [Aksaray University, Department of Physics, 68100 Aksaray (Turkey)

    2012-02-01

    The structural, phase transition, elastic, lattice dynamic and thermodynamic properties of rare-earth compounds PrP and PrAs with NaCl (B1), CsCl (B2), ZB (B3), WC (B{sub h}) and CuAu (L1{sub 0}) structures are investigated using the first principles calculations within the generalized gradient approximation (GGA). For the total-energy calculation, we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab-initio Simulation Package (VASP). Specifically, some basic physical parameters, e.g. lattice constants, bulk modulus, elastic constants, shear modulus, Young's modulus and Poison's ratio, are predicted. The obtained equilibrium structure parameters are in excellent agreement with the experimental and theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature are calculated in wide pressure and temperature ranges. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in the NaCl (B1) structure.

  17. A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)

    Science.gov (United States)

    Kocak, B.; Ciftci, Y. O.; Colakoglu, K.; Deligoz, E.

    2012-02-01

    The structural, phase transition, elastic, lattice dynamic and thermodynamic properties of rare-earth compounds PrP and PrAs with NaCl (B1), CsCl (B2), ZB (B3), WC (B h) and CuAu (L1 0) structures are investigated using the first principles calculations within the generalized gradient approximation (GGA). For the total-energy calculation, we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab-initio Simulation Package (VASP). Specifically, some basic physical parameters, e.g. lattice constants, bulk modulus, elastic constants, shear modulus, Young's modulus and Poison's ratio, are predicted. The obtained equilibrium structure parameters are in excellent agreement with the experimental and theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature are calculated in wide pressure and temperature ranges. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in the NaCl (B1) structure.

  18. Matter-wave bright solitons in effective bichromatic lattice potentials

    Indian Academy of Sciences (India)

    Golam Ali Sekh

    2013-08-01

    Matter-wave bright solitons in bichromatic lattice potentials are considered and their dynamics for different lattice environments are studied. Bichromatic potentials are created from superpositions of (i) two linear optical lattices and (ii) a linear and a nonlinear optical lattice. Effective potentials are found for the solitons in both bichromatic lattices and a comparative study is done on the dynamics of solitons with respect to the effective potentials. The effects of dispersion on solitons in bichromatic lattices are studied and it is found that the dispersive spreading can be minimized by appropriate combinations of lattice and interaction parameters. Stability of nondispersive matter-wave solitons is checked from phase portrait analysis.

  19. Composite (Goldstone) Higgs Dynamics on the Lattice: Spectrum of SU(2) Gauge Theory with two Fundamental Fermions

    CERN Document Server

    Arthur, Rudy; Hansen, Martin; Hietanen, Ari; Lewis, Randy; Pica, Claudio; Sannino, Francesco

    2014-01-01

    We study the meson spectrum of the SU(2) gauge theory with two Wilson fermions in the fundamental representation. The theory unifies both Technicolor and composite Goldstone Boson Higgs models of electroweak symmetry breaking. We have calculated the masses of the lightest spin one vector and axial vector mesons. In addition, we have also obtained preliminary results for the mass of the lightest scalar (singlet) meson state. The simulations have been done with multiple masses and two different lattice spacings for chiral and continuum extrapolations. The spin one meson masses set lower limits for accelerator experiments, whereas the scalar meson will mix with a pGB of the theory and produce two scalar states. The lighter of the states is the 125 GeV Higgs boson, and the heavier would be a new yet unobserved scalar state.

  20. Lattice QCD simulations beyond the quenched approximation

    Energy Technology Data Exchange (ETDEWEB)

    Ukawa, A. (European Organization for Nuclear Research, Geneva (Switzerland). Theory Div.)

    1989-07-01

    Present status of lattice QCD simulations incorporating the effects of dynamical quarks is presented. After a brief review of the formalism of lattice QCD, the dynamical fermion algorithms in use today are described. Recent attempts at the hadron mass calculation are discussed in relation to the quenched results, and current understanding on the finite temperature behavior of QCD is summarized. (orig.).

  1. Effect of pressure on the lattice structure and dynamics of elpasolites Cs2Na RF6 ( R = Y, Yb): ab initio calculation

    Science.gov (United States)

    Chernyshev, V. A.; Petrov, V. P.; Nikiforov, A. E.; Zakir'yanov, D. O.

    2015-06-01

    The effect of hydrostatic compression on the lattice structure and dynamics of elpasolites Cs2NaYbF6 and Cs2NaYF6 (sp. gr. 225) has been investigated ab initio. The frequencies and types of fundamental oscillations are determined, and elastic constants are calculated. The computation is performed within the molecular orbitals-linear combinations of atomic orbitals (MO LCAO) approach using the density functional theory (DFT) method with hybrid functionals B3LYP and PBE0 in the CRYSTAL09 program. The rare-earth ion was described by representing the inner (in particular, 4 f) orbitals in the form of a pseudopotential. The outer 5 s and 5 p orbitals, which determine chemical bonding, were described using valence basis sets.

  2. Lattice dynamics and normal coordinate analysis of HTSC Tl{sub 2}CaBa{sub 2}Cu{sub 2}O{sub 8}

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, S. [Pondicherry Univ. (India). Raman School of Physics; Sonamuthu, K. [J.N.R. Mahavidyalaya, Port Blair, Andaman (India)

    2002-02-01

    The lattice dynamics of the high-temperature superconductor Tl{sub 2}CaBa{sub 2}Cu{sub 2}O{sub 8} has been investigated on the basis of the three-body-force shell model (TSM). The various interactions between ions are treated in a general way without making them numerically equal. The phonon frequency at the zone centre of Brillouin zone are presented and the vibrational assignments are discussed. Further, a normal coordinate calculation has also been employed to study the vibrational analysis of this compound. The normal coordinate analysis of the superconductor Tl{sub 2}CaBa{sub 2}Cu{sub 2}O{sub 8} has been calculated by using Wilson's F-G matrix method which is useful for the confirmation of our present investigation. The vibrational frequencies and the potential energy distribution (PED) of the optically active phonon modes are also presented. (orig.)

  3. Lattice Boltzmann model for nanofluids

    Energy Technology Data Exchange (ETDEWEB)

    Xuan Yimin; Yao Zhengping [Nanjing University of Science and Technology, School of Power Engineering, Nanjing (China)

    2005-01-01

    A nanofluid is a particle suspension that consists of base liquids and nanoparticles and has great potential for heat transfer enhancement. By accounting for the external and internal forces acting on the suspended nanoparticles and interactions among the nanoparticles and fluid particles, a lattice Boltzmann model is proposed for simulating flow and energy transport processes inside the nanofluids. First, we briefly introduce the conventional lattice Boltzmann model for multicomponent systems. Then, we discuss the irregular motion of the nanoparticles and inherent dynamic behavior of nanofluids and describe a lattice Boltzmann model for simulating nanofluids. Finally, we conduct some calculations for the distribution of the suspended nanoparticles. (orig.)

  4. Lattice Boltzmann Model for Compressible Fluid on a Square Lattice

    Institute of Scientific and Technical Information of China (English)

    SUN Cheng-Hai

    2000-01-01

    A two-level four-direction lattice Boltzmann model is formulated on a square lattice to simulate compressible flows with a high Mach number. The particle velocities are adaptive to the mean velocity and internal energy. Therefore, the mean flow can have a high Mach number. Due to the simple form of the equilibrium distribution, the 4th order velocity tensors are not involved in the calculations. Unlike the standard lattice Boltzmann model, o special treatment is need for the homogeneity of 4th order velocity tensors on square lattices. The Navier-Stokes equations were derived by the Chapman-Enskog method from the BGK Boltzmann equation. The model can be easily extended to three-dimensional cubic lattices. Two-dimensional shock-wave propagation was simulated

  5. Lattice QCD on fine lattices

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Stefan [DESY (Germany). Neumann Inst. for Computing

    2016-11-01

    These configurations are currently in use in many on-going projects carried out by researchers throughout Europe. In particular this data will serve as an essential input into the computation of the coupling constant of QCD, where some of the simulations are still on-going. But also projects computing the masses of hadrons and investigating their structure are underway as well as activities in the physics of heavy quarks. As this initial project of gauge field generation has been successful, it is worthwhile to extend the currently available ensembles with further points in parameter space. These will allow to further study and control systematic effects like the ones introduced by the finite volume, the non-physical quark masses and the finite lattice spacing. In particular certain compromises have still been made in the region where pion masses and lattice spacing are both small. This is because physical pion masses require larger lattices to keep the effects of the finite volume under control. At light pion masses, a precise control of the continuum extrapolation is therefore difficult, but certainly a main goal of future simulations. To reach this goal, algorithmic developments as well as faster hardware will be needed.

  6. Digital lattice gauge theories

    Science.gov (United States)

    Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

    2017-02-01

    We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with 2 +1 dimensions and higher are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through perturbative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a Z3 lattice gauge theory with dynamical fermionic matter in 2 +1 dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge, and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms with a proper sequence of steps, we show how we can obtain the desired evolution in a clean, controlled way.

  7. Nonlinear lattice dynamics as a basis for enhanced superconductivity in YBa2Cu3O6.5.

    Science.gov (United States)

    Mankowsky, R; Subedi, A; Först, M; Mariager, S O; Chollet, M; Lemke, H T; Robinson, J S; Glownia, J M; Minitti, M P; Frano, A; Fechner, M; Spaldin, N A; Loew, T; Keimer, B; Georges, A; Cavalleri, A

    2014-12-04

    Terahertz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structures. In complex oxides, this method has been used to melt electronic order, drive insulator-to-metal transitions and induce superconductivity. Strikingly, coherent interlayer transport strongly reminiscent of superconductivity can be transiently induced up to room temperature (300 kelvin) in YBa2Cu3O6+x (refs 9, 10). Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and ab initio density functional theory calculations. We find that nonlinear lattice excitation in normal-state YBa2Cu3O6+x at above the transition temperature of 52 kelvin causes a simultaneous increase and decrease in the Cu-O2 intra-bilayer and, respectively, inter-bilayer distances, accompanied by anisotropic changes in the in-plane O-Cu-O bond buckling. Density functional theory calculations indicate that these motions cause drastic changes in the electronic structure. Among these, the enhancement in the character of the in-plane electronic structure is likely to favour superconductivity.

  8. Extracting Electric Polarizabilities from Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Will Detmold, William Detmold, Brian Tiburzi, Andre Walker-Loud

    2009-05-01

    Charged and neutral, pion and kaon electric polarizabilities are extracted from lattice QCD using an ensemble of anisotropic gauge configurations with dynamical clover fermions. We utilize classical background fields to access the polarizabilities from two-point correlation functions. Uniform background fields are achieved by quantizing the electric field strength with the proper treatment of boundary flux. These external fields, however, are implemented only in the valence quark sector. A novel method to extract charge particle polarizabilities is successfully demonstrated for the first time.

  9. Application of an Immersed Boundary Treatment in Simulation of Natural Convection Problems with Complex Geometry via the Lattice Boltzmann Method

    Directory of Open Access Journals (Sweden)

    Reza Khazaeli

    2015-01-01

    Full Text Available In this study, a version of thermal immersed boundary-Lattice Boltzmann method (TIB-LBM is used to simulate thermal flow problems within complex geometries. The present approach is a combination of the immersed boundary method (IBM and the thermal lattice Boltzmann method (TLBM under the double population approach. The method combines two different grid systems, an Eulerian grid for the flow domain and a Lagrangian grid for the boundary points immersed in the flow. In the present method, an unknown velocity correction is considered on the boundary points to impose the no-slip boundary condition. As a similar approach, an unknown internal energy correction on the boundary points is applied to satisfy the constant temperature boundary condition. The advantages of this approach are its second-order accuracy and straightforward calculation of the Nusselt number. The natural convection in an annulus with various outer cylinder shapes for different Rayleigh numbers have been simulated to demonstrate the capability and the accuracy of present approach. In terms of accuracy, the predicted results show an excellent agreement with those predicted by other experimental and numerical approaches.

  10. The Spectrum and Laplacian Spectrum of the Dice Lattice

    Science.gov (United States)

    Li, Shuli; Yan, Weigen; Tian, Tao

    2016-07-01

    The dice lattice is the dual lattice of kagomé lattice. Many physical properties on the dice lattice have been studied by physicists, such as Ising model, Glassy dynamics of Josephson arrays, and Lattice Green's function. In this paper, we derive the spectrum and Laplacian spectrum of the dice lattice with toroidal boundary condition. In addition, we apply our results to obtain the formulae of the number of spanning trees, the Kirchhoff index, and the energy of the dice lattice with toroidal boundary condition.

  11. Hyper-lattice algebraic model for data warehousing

    CERN Document Server

    Sen, Soumya; Chaki, Nabendu

    2016-01-01

    This book presents Hyper-lattice, a new algebraic model for partially ordered sets, and an alternative to lattice. The authors analyze some of the shortcomings of conventional lattice structure and propose a novel algebraic structure in the form of Hyper-lattice to overcome problems with lattice. They establish how Hyper-lattice supports dynamic insertion of elements in a partial order set with a partial hierarchy between the set members. The authors present the characteristics and the different properties, showing how propositions and lemmas formalize Hyper-lattice as a new algebraic structure.

  12. Nonoperative dynamic treatment of acute achilles tendon rupture

    DEFF Research Database (Denmark)

    Barfod, Kristoffer Weisskirchner; Bencke, Jesper; Bloch Lauridsen, Hanne

    2014-01-01

    BACKGROUND: Dynamic rehabilitation has been suggested to be an important part of nonoperative treatment of acute Achilles tendon rupture that results in functional outcome and rerupture rates comparable with those of operative treatment. However, the optimal role of weight-bearing during early...... rehabilitation remains unclear. The purpose of this study was to compare immediate weight-bearing with non-weight-bearing in a nonoperative dynamic treatment protocol for Achilles tendon rupture. METHODS: The study was conducted as a blinded, randomized, controlled, parallel superiority trial. Patients eighteen...... to sixty years of age were eligible for inclusion. Both groups were treated nonoperatively with controlled early motion. The intervention group was allowed full weight-bearing from day one, and the control group was non-weight-bearing for six weeks. The primary outcome was the Achilles tendon Total Rupture...

  13. Dual Lattice of ℤ-module Lattice

    Directory of Open Access Journals (Sweden)

    Futa Yuichi

    2017-07-01

    Full Text Available In this article, we formalize in Mizar [5] the definition of dual lattice and their properties. We formally prove that a set of all dual vectors in a rational lattice has the construction of a lattice. We show that a dual basis can be calculated by elements of an inverse of the Gram Matrix. We also formalize a summation of inner products and their properties. Lattice of ℤ-module is necessary for lattice problems, LLL(Lenstra, Lenstra and Lovász base reduction algorithm and cryptographic systems with lattice [20], [10] and [19].

  14. Lattice QCD: A Brief Introduction

    Science.gov (United States)

    Meyer, H. B.

    A general introduction to lattice QCD is given. The reader is assumed to have some basic familiarity with the path integral representation of quantum field theory. Emphasis is placed on showing that the lattice regularization provides a robust conceptual and computational framework within quantum field theory. The goal is to provide a useful overview, with many references pointing to the following chapters and to freely available lecture series for more in-depth treatments of specifics topics.

  15. Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Yuhua; Parlinski, K.

    2011-01-01

    The structural, electronic, lattice dynamical, optical, thermodynamic, and CO{sub 2} capture properties of monoclinic and triclinic phases of Li{sub 4}SiO{sub 4} are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li{sub 4}SiO{sub 4} has a direct band gap of 5.24 eV while the triclinic Li{sub 4}SiO{sub 4} phase has an indirect band gap of 4.98 eV. In both phases of Li{sub 4}SiO{sub 4}, the s orbital of O mainly contributes to the lower-energy second valence band (VB{sub 2}) and the p orbitals contribute to the fist valence band (VB{sub 1}) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB1 and VB{sub 2}, and Si p orbitals mainly contribute to the higher portions of the VB{sub 1} and VB{sub 2}. The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic {gamma}-Li{sub 4}SiO{sub 4}; in the monoclinic Li{sub 4}SiO{sub 4}, there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li{sub 4}SiO{sub 4} are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li{sub 4}SiO{sub 4}. The calculated relationships of the chemical potential versus temperature and CO{sub 2} pressure for reaction of Li{sub 4}SiO{sub 4} with CO{sub 2} shows that Li{sub 4}SiO{sub 4} could be a good candidate for a high-temperature CO{sub 2} sorbent while used for postcombustion capture technology.

  16. The spin-half XXZ antiferromagnet on the square lattice revisited: A high-order coupled cluster treatment

    Science.gov (United States)

    Bishop, R. F.; Li, P. H. Y.; Zinke, R.; Darradi, R.; Richter, J.; Farnell, D. J. J.; Schulenburg, J.

    2017-04-01

    We use the coupled cluster method (CCM) to study the ground-state properties and lowest-lying triplet excited state of the spin-half XXZ antiferromagnet on the square lattice. The CCM is applied to it to high orders of approximation by using an efficient computer code that has been written by us and which has been implemented to run on massively parallelized computer platforms. We are able therefore to present precise data for the basic quantities of this model over a wide range of values for the anisotropy parameter Δ in the range - 1 ≤ Δ 1) regimes, where Δ → ∞ represents the Ising limit. We present results for the ground-state energy, the sublattice magnetization, the zero-field transverse magnetic susceptibility, the spin stiffness, and the triplet spin gap. Our results provide a useful yardstick against which other approximate methods and/or experimental studies of relevant antiferromagnetic square-lattice compounds may now compare their own results. We also focus particular attention on the behaviour of these parameters for the easy-axis system in the vicinity of the isotropic Heisenberg point (Δ = 1) , where the model undergoes a phase transition from a gapped state (for Δ > 1) to a gapless state (for Δ ≤ 1), and compare our results there with those from spin-wave theory (SWT). Interestingly, the nature of the criticality at Δ = 1 for the present model with spins of spin quantum number s =1/2 that is revealed by our CCM results seems to differ qualitatively from that predicted by SWT, which becomes exact only for its near-classical large-s counterpart.

  17. Tunable spin wave dynamics in two-dimensional Ni{sub 80}Fe{sub 20} nanodot lattices by varying dot shape

    Energy Technology Data Exchange (ETDEWEB)

    Mahato, Bipul Kumar; Rana, Bivas; Kumar, Dheeraj; Barman, Saswati; Barman, Anjan, E-mail: abarman@bose.res.in [Thematic Unit of Excellence on Nanodevice Technology, Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098 (India); Sugimoto, Satoshi [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Otani, YoshiChika [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); CEMS-RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2014-07-07

    We demonstrate tunable spin wave spectrum in two-dimensional Ni{sub 80}Fe{sub 20} nanodot lattices by varying dot shape. A single collective mode in elliptical dot lattices transforms into three distinct modes for the half-elliptical, rectangular, and diamond dot lattices, albeit with different peak frequencies and intensities. A drastic change is observed for the triangular dots, where eight modes covering a broad band are observed. Using micromagnetic simulations, we characterized the modes as different localized, extended, and quantized modes, whose frequencies and spatial profiles are determined by a combination of internal field profiles within the nanodots and the stray magnetic field within the lattice.

  18. Crystallographic Lattice Boltzmann Method

    Science.gov (United States)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  19. Vortices and vortex lattices in quantum ferrofluids

    Science.gov (United States)

    Martin, A. M.; Marchant, N. G.; O’Dell, D. H. J.; Parker, N. G.

    2017-03-01

    The experimental realization of quantum-degenerate Bose gases made of atoms with sizeable magnetic dipole moments has created a new type of fluid, known as a quantum ferrofluid, which combines the extraordinary properties of superfluidity and ferrofluidity. A hallmark of superfluids is that they are constrained to rotate through vortices with quantized circulation. In quantum ferrofluids the long-range dipolar interactions add new ingredients by inducing magnetostriction and instabilities, and also affect the structural properties of vortices and vortex lattices. Here we give a review of the theory of vortices in dipolar Bose–Einstein condensates, exploring the interplay of magnetism with vorticity and contrasting this with the established behaviour in non-dipolar condensates. We cover single vortex solutions, including structure, energy and stability, vortex pairs, including interactions and dynamics, and also vortex lattices. Our discussion is founded on the mean-field theory provided by the dipolar Gross–Pitaevskii equation, ranging from analytic treatments based on the Thomas–Fermi (hydrodynamic) and variational approaches to full numerical simulations. Routes for generating vortices in dipolar condensates are discussed, with particular attention paid to rotating condensates, where surface instabilities drive the nucleation of vortices, and lead to the emergence of rich and varied vortex lattice structures. We also present an outlook, including potential extensions to degenerate Fermi gases, quantum Hall physics, toroidal systems and the Berezinskii–Kosterlitz–Thouless transition.

  20. Li-ion storage dynamics in metastable nanostructured Li2FeSiO4 cathode: Antisite-induced phase transition and lattice oxygen participation

    Science.gov (United States)

    Lu, Xia; Chiu, Hsien-Chieh; Arthur, Zachary; Zhou, Jigang; Wang, Jian; Chen, Ning; Jiang, De-Tong; Zaghib, Karim; Demopoulos, George P.

    2016-10-01

    Li2FeSiO4 (LFS) has drawn much attention as cathode for high capacity Li-ion batteries. Even though significant volume of study has been devoted to its crystal chemistry and electrochemistry, many questions relating to its Li-ion storage dynamics remain yet to be fully elucidated. In this context, synchrotron-based X-ray diffraction and absorption spectroscopies are employed to characterize the phase stability and charge compensation mechanism in a metastable Li2FeSiO4 nanostructured cathode as a function of state-of-charge (Li2-xFeSiO4, x = 0, 0.25, 0.50, 0.75, 1.0) and cycling at very low current. The results demonstrate (i) no detectable phase transition from monoclinic to orthorhombic phase during the first charge-discharge cycle but rather formation of antisite defects that progressively induce phase transformation after several electrochemical cycles; (ii) characteristics of solid solution Li-ion storage (Li2-xFeSiO4, x = 0-1); and (iii) the charge compensation for the first Li extraction does not come solely from the ferrous to ferric conversion, but interestingly from prominent participation of lattice oxygen as well that appears to destabilize the cycled LFS structure with significant performance implications.

  1. Role of phonons in negative thermal expansion and high pressure phase transitions in β-eucryptite: An ab-initio lattice dynamics and inelastic neutron scattering study

    Science.gov (United States)

    Singh, Baltej; Gupta, Mayanak Kumar; Mittal, Ranjan; Zbiri, Mohamed; Rols, Stephane; Patwe, Sadequa Jahedkhan; Achary, Srungarpu Nagabhusan; Schober, Helmut; Tyagi, Avesh Kumar; Chaplot, Samrath Lal

    2017-02-01

    β-Eucryptite (LiAlSiO4) shows anisotropic thermal expansion as well as one-dimensional super-ionic conductivity. We have performed the lattice dynamical calculations using ab-initio density functional theory along with inelastic neutron scattering measurements. The anisotropic stress dependence of the phonon spectrum is calculated to obtain the thermal expansion behavior along various axes. The calculations show that the Grüneisen parameters of the low-energy phonon modes around 10 meV have large negative values and govern the negative thermal expansion behavior at low temperatures along both the "a"- and "c"-axes. On the other hand, anisotropic elasticity along with anisotropic positive values of the Grüneisen parameters of the high-energy modes in the range 30-70 meV are responsible for the thermal expansion at high temperatures, which is positive in the a-b plane and negative along the c-axis. The analysis of the polarization vectors of the phonon modes sheds light on the mechanism of the anomalous thermal expansion behavior. The softening of a Γ-point mode at about 2 GPa may be related to the high-pressure phase transition.

  2. Lattice Boltzmann equation for relativistic quantum mechanics.

    Science.gov (United States)

    Succi, Sauro

    2002-03-15

    Relativistic versions of the quantum lattice Boltzmann equation are discussed. It is shown that the inclusion of nonlinear interactions requires the standard collision operator to be replaced by a pair of dynamic fields coupling to the relativistic wave function in a way which can be described by a multicomponent complex lattice Boltzmann equation.

  3. APS-U LATTICE DESIGN FOR OFF-AXIS ACCUMULATION

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yipeng; Borland, M.; Lindberg, R.; Sajaev, V.

    2017-06-25

    A 67-pm hybrid-seven-bend achromat (H7BA) lattice is being proposed for a future Advanced Photon Source (APS) multi-bend-achromat (MBA) upgrade project. This lattice design pushes for smaller emittance and requires use of a swap-out (on-axis) injection scheme due to limited dynamic acceptance. Alternate lattice design work has also been performed for the APS upgrade to achieve better beam dynamics performance than the nominal APS MBA lattice, in order to allow off-axis accumulation. Two such alternate H7BA lattice designs, which target a still-low emittance of 90 pm, are discussed in detail in this paper. Although the single-particle-dynamics performance is good, simulations of collective effects indicate that surprising difficulty would be expected accumulating high single-bunch charge in this lattice. The brightness of the 90-pm lattice is also a factor of two lower than the 67-pm H7BA lattice.

  4. Advances in Lattice Quantum Chromodynamics

    Science.gov (United States)

    McGlynn, Greg

    In this thesis we make four contributions to the state of the art in numerical lattice simulations of quantum chromodynamics (QCD). First, we present the most detailed investigation yet of the autocorrelations of topological observations in hybrid Monte Carlo simulations of QCD and of the effects of the boundary conditions on these autocorrelations. This results in a numerical criterion for deciding when open boundary conditions are useful for reducing these autocorrelations, which are a major barrier to reliable calculations at fine lattice spacings. Second, we develop a dislocation-enhancing determinant, and demonstrate that it reduces the autocorrelation time of the topological charge. This alleviates problems with slow topological tunneling at fine lattice spacings, enabling simulations on fine lattices to be completed with much less computational effort. Third, we show how to apply the recently developed zMobius technique to hybrid Monte Carlo evolutions with domain wall fermions, achieving nearly a factor of two speedup in the light quark determinant, the single most expensive part of the calculation. The dislocation-enhancing determinant and the zMobius technique have enabled us to begin simulations of fine ensembles with four flavors of dynamical domain wall quarks. Finally, we show how to include the previously-neglected G1 operator in nonperturbative renormalization of the DeltaS = 1 effective weak Hamiltonian on the lattice. This removes an important systematic error in lattice calculations of weak matrix elements, in particular the important K → pipi decay.

  5. Static and dynamical spin correlations of the S =1/2 random-bond antiferromagnetic Heisenberg model on the triangular and kagome lattices

    Science.gov (United States)

    Shimokawa, Tokuro; Watanabe, Ken; Kawamura, Hikaru

    2015-10-01

    Inspired by the recent theoretical suggestion that the random-bond S =1 /2 antiferromagnetic Heisenberg model on the triangular and the kagome lattices might exhibit a randomness-induced quantum spin liquid (QSL) behavior when the strength of the randomness exceeds a critical value, and that this "random-singlet state" might be relevant to the QSL behaviors experimentally observed in triangular organic salts κ -(ET) 2Cu2(CN) 3 and EtMe3Sb [Pd(dmit)2] 2 and in kagome herbertsmithite ZnCu3(OH) 6Cl2 , we further investigate the nature of the static and the dynamical spin correlations of these models. We compute the static and the dynamical spin structure factors, S (q ) and S (q ,ω ) , by means of an exact diagonalization method. In both triangular and kagome models, the computed S (q ,ω ) in the random-singlet state depends on the wave vector q only weakly, robustly exhibiting gapless behaviors accompanied by the broad distribution extending to higher energy ω . Especially in the strongly random kagome model, S (q ,ω ) hardly depends on q , and exhibits an almost flat distribution for a wide range of ω , together with a ω =0 peak. These features agree semiquantitatively with the recent neutron-scattering data on a single-crystal herbertsmithite. Furthermore, the computed magnetization curve agrees almost quantitatively with the experimental one recently measured on a single-crystal herbertsmithite. These results suggest that the QSL state observed in herbertsmithite might indeed be the randomness-induced QSL state, i.e., the random-singlet state.

  6. Hamiltonian monodromy as lattice defect

    OpenAIRE

    Zhilinskii, B.

    2003-01-01

    The analogy between monodromy in dynamical (Hamiltonian) systems and defects in crystal lattices is used in order to formulate some general conjectures about possible types of qualitative features of quantum systems which can be interpreted as a manifestation of classical monodromy in quantum finite particle (molecular) problems.

  7. Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

    Energy Technology Data Exchange (ETDEWEB)

    Apetrei, Alin Marian, E-mail: alin.apetrei@uaic.r [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania); Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania)

    2010-09-01

    We apply here the Monte Carlo Metropolis method to a known atom-phonon coupling model for 1D spin transition compounds (STC). These inorganic molecular systems can switch under thermal or optical excitation, between two states in thermodynamical competition, i.e. high spin (HS) and low spin (LS). In the model, the ST units (molecules) are linked by springs, whose elastic constants depend on the spin states of the neighboring atoms, and can only have three possible values. Several previous analytical papers considered a unique average value for the elastic constants (mean-field approximation) and obtained phase diagrams and thermal hysteresis loops. Recently, Monte Carlo simulation papers, taking into account all three values of the elastic constants, obtained thermal hysteresis loops, but no phase diagrams. Employing Monte Carlo simulation, in this work we obtain the phase diagram at T=0 K, which is fully consistent with earlier analytical work; however it is more complex. The main difference is the existence of two supplementary critical curves that mark a hysteresis zone in the phase diagram. This explains the pressure hysteresis curves at low temperature observed experimentally and predicts a 'chemical' hysteresis in STC at very low temperatures. The formation and the dynamics of the domains are also discussed.

  8. One-dimensional lattices topologically equivalent to two-dimensional lattices within the context of the lattice gas model, III. The hexagonal lattice

    Science.gov (United States)

    Costanza, E. F.; Costanza, G.

    2017-02-01

    Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a hexagonal lattice which has the particular feature that need four types of dynamical variables. This example shows additional features to the general procedure and some extensions are also suggested in order to provide a wider insight in the present approach.

  9. Ultrafast probing of the x-ray-induced lattice and electron dynamics in graphite at atomic-resolution

    Energy Technology Data Exchange (ETDEWEB)

    Hau-Riege, S

    2010-10-07

    We used LCLS pulses to excite thin-film and bulk graphite with various different microstructures, and probed the ultrafast ion and electron dynamics through Bragg and x-ray Thomson scattering (XRTS). We pioneered XRTS at LCLS, making this technique viable for other users. We demonstrated for the first time that the LCLS can be used to characterize warm-dense-matter through Bragg and x-ray Thomson scattering. The warm-dense-matter conditions were created using the LCLS beam. Representative examples of the results are shown in the Figure above. In our experiment, we utilized simultaneously both Bragg and two Thomson spectrometers. The Bragg measurements as a function of x-ray fluence and pulse length allows us to characterize the onset of atomic motion at 2 keV with the highest resolution to date. The Bragg detector was positioned in back-reflection, providing us access to scattering data with large scattering vectors (nearly 4{pi}/{lambda}). We found a clear difference between the atomic dynamics for 70 and 300 fs pulses, and we are currently in the process of comparing these results to our models. The outcome of this comparison will have important consequences for ultrafast diffractive imaging, for which it is still not clear if atomic resolution can truly be achieved. The backward x-ray Thomson scattering data suggests that the average graphite temperature and ionization was 10 eV and 1.0, respectively, which agrees with our models. In the forward scattering data, we observed an inelastic feature in the Thomson spectrum that our models currently do not reproduce, so there is food for thought. We are in the process of writing these results up. Depending on if we can combine the Bragg and Thomson data or not, we plan to publish them in a single paper (e.g. Nature or Science) or as two separate papers (e.g. two Phys. Rev. Lett.). We will present the first analysis of the results at the APS Plasma Meeting in November 2010. We had a fantastic experience performing our

  10. Lattice dynamics, thermodynamics and elastic properties of C22-Zr6FeSn2 from first-principles calculations

    Science.gov (United States)

    Feng, Xuan-Kai; Shi, Siqi; Shen, Jian-Yun; Shang, Shun-Li; Yao, Mei-Yi; Liu, Zi-Kui

    2016-10-01

    Since Zr-Fe-Sn is one of the key ternary systems for cladding and structural materials in nuclear industry, it is of significant importance to understand physicochemical properties related to Zr-Fe-Sn system. In order to design the new Zr alloys with advanced performance by CALPHAD method, the thermodynamic model for the lower order systems is required. In the present work, first-principles calculations are employed to obtain phonon, thermodynamic and elastic properties of Zr6FeSn2 with C22 structure and the end-members (C22-Zr6FeFe2, C22-Zr6SnSn2 and C22-Zr6SnFe2) in the model of (Zr)6(Fe, Sn)2(Fe, Sn)1. It is found that the imaginary phonon modes are absent for C22-Zr6FeSn2 and C22-Zr6SnSn2, indicating they are dynamically stable, while the other two end-members are unstable. Gibbs energies of C22-Zr6FeSn2 and C22-Zr6SnSn2 are obtained from the quasiharmonic phonon approach and can be added in the thermodynamic database: Nuclearbase. The C22-Zr6FeSn2's single-crystal elasticity tensor components along with polycrystalline bulk, shear and Young's moduli are computed with a least-squares approach based upon the stress tensor computed from first-principles method. The results indicate that distortion is more difficult in the directions normal the c-axis than along to it.

  11. Low temperature vibrational spectra, lattice dynamics, and phase transitions in some potassium hexahalometallates: K2[XY6] with X=Sn or Te and Y=Cl or Br

    DEFF Research Database (Denmark)

    Chodos, Steven L.; Berg, Rolf W.

    1979-01-01

    This paper deals with the observation and identification of phonon frequencies resulting from the low temperature phase transitions in K2XY6 crystals. By means of a simple lattice dynamical model, the vibrational Raman and IR data available in the literature and obtained here have been analyzed....... The model used is an extension of one previously used to explain the vibronic spectra of several related compounds. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  12. Free µ-Lattices

    DEFF Research Database (Denmark)

    Santocanale, Luigi

    2002-01-01

    A μ-lattice is a lattice with the property that every unary polynomial has both a least and a greatest fix-point. In this paper we define the quasivariety of μ-lattices and, for a given partially ordered set P, we construct a μ-lattice JP whose elements are equivalence classes of games in a preor...

  13. Cold atoms in a rotating optical lattice

    Science.gov (United States)

    Foot, Christopher J.

    2009-05-01

    We have demonstrated a novel experimental arrangement which can rotate a two-dimensional optical lattice at frequencies up to several kilohertz. Our arrangement also allows the periodicity of the optical lattice to be varied dynamically, producing a 2D ``accordion lattice'' [1]. The angles of the laser beams are controlled by acousto-optic deflectors and this allows smooth changes with little heating of the trapped cold (rubidium) atoms. We have loaded a BEC into lattices with periodicities ranging from 1.8μm to 18μm, observing the collapse and revival of the diffraction orders of the condensate over a large range of lattice parameters as recently reported by a group in NIST [2]. We have also imaged atoms in situ in a 2D lattice over a range of lattice periodicities. Ultracold atoms in a rotating lattice can be used for the direct quantum simulation of strongly correlated systems under large effective magnetic fields, i.e. the Hamiltonian of the atoms in the rotating frame resembles that of a charged particle in a strong magnetic field. In the future, we plan to use this to investigate a range of phenomena such as the analogue of the fractional quantum Hall effect. [4pt] [1] R. A. Williams, J. D. Pillet, S. Al-Assam, B. Fletcher, M. Shotter, and C. J. Foot, ``Dynamic optical lattices: two-dimensional rotating and accordion lattices for ultracold atoms,'' Opt. Express 16, 16977-16983 (2008) [0pt] [2] J. H. Huckans, I. B. Spielman, B. Laburthe Tolra, W. D. Phillips, and J. V. Porto, Quantum and Classical Dynamics of a BEC in a Large-Period Optical Lattice, arXiv:0901.1386v1

  14. Dirac lattice

    CERN Document Server

    Sochichiu, Corneliu

    2011-01-01

    We study the emergence of Dirac fermionic field in the low energy description of non-relativistic dynamical network models. The Dirac fermionic field appears as the effective field describing the excitations above point-like Fermi levels. Together with the Dirac fermionic field an effective space-time metric is also emerging. We analyze the conditions for such Fermi points to appear in general, paying special attention to the case of two and three spacial dimensions.

  15. Interloper treatment in dynamical modelling of galaxy clusters

    CERN Document Server

    Wojtak, R; Mamon, G A; Gottlöber, S; Prada, F; Moles, M; Wojtak, Radoslaw; Lokas, Ewa L.; Mamon, Gary A.; Gottloeber, Stefan; Prada, Francisco; Moles, Mariano

    2006-01-01

    The aim of this paper is to study the efficiency of different approaches to interloper treatment in dynamical modelling of galaxy clusters. Using cosmological N-body simulation of standard LCDM model we select 10 massive dark matter haloes and use their particles to emulate mock kinematic data in terms of projected galaxy positions and velocities as they would be measured by a distant observer. Taking advantage of the full 3D information available from the simulation we select samples of interlopers defined with different criteria. The interlopers thus selected provide means to assess the efficiency of different interloper removal schemes. We study direct methods of interloper removal based on dynamical or statistical restrictions imposed on ranges of positions and velocities available to cluster members. In determining these ranges we use either the velocity dispersion criterion or a maximum velocity profile. We find that the direct methods exclude on average 60-70 percent of unbound particles producing a sa...

  16. Lattice QCD for nuclear physics

    CERN Document Server

    Meyer, Harvey

    2015-01-01

    With ever increasing computational resources and improvements in algorithms, new opportunities are emerging for lattice gauge theory to address key questions in strongly interacting systems, such as nuclear matter. Calculations today use dynamical gauge-field ensembles with degenerate light up/down quarks and the strange quark and it is possible now to consider including charm-quark degrees of freedom in the QCD vacuum. Pion masses and other sources of systematic error, such as finite-volume and discretization effects, are beginning to be quantified systematically. Altogether, an era of precision calculation has begun, and many new observables will be calculated at the new computational facilities.  The aim of this set of lectures is to provide graduate students with a grounding in the application of lattice gauge theory methods to strongly interacting systems, and in particular to nuclear physics.  A wide variety of topics are covered, including continuum field theory, lattice discretizations, hadron spect...

  17. Fast Li ion dynamics in the solid electrolyte Li7 P3 S11 as probed by (6,7) Li NMR spin-lattice relaxation.

    Science.gov (United States)

    Wohlmuth, Dominik; Epp, Viktor; Wilkening, Martin

    2015-08-24

    The development of safe and long-lasting all-solid-state batteries with high energy density requires a thorough characterization of ion dynamics in solid electrolytes. Commonly, conductivity spectroscopy is used to study ion transport; much less frequently, however, atomic-scale methods such as nuclear magnetic resonance (NMR) are employed. Here, we studied long-range as well as short-range Li ion dynamics in the glass-ceramic Li7 P3 S11 . Li(+) diffusivity was probed by using a combination of different NMR techniques; the results are compared with those obtained from electrical conductivity measurements. Our NMR relaxometry data clearly reveal a very high Li(+) diffusivity, which is reflected in a so-called diffusion-induced (6) Li NMR spin-lattice relaxation peak showing up at temperatures as low as 313 K. At this temperature, the mean residence time between two successful Li jumps is in the order of 3×10(8) s(-1) , which corresponds to a Li(+) ion conductivity in the order of 10(-4) to 10(-3) S cm(-1) . Such a value is in perfect agreement with expectations for the crystalline but metastable glass ceramic Li7 P3 S11 . In contrast to conductivity measurements, NMR analysis reveals a range of activation energies with values ranging from 0.17 to 0.26 eV, characterizing Li diffusivity in the bulk. In our case, through-going Li ion transport, when probed by using macroscopic conductivity spectroscopy, however, seems to be influenced by blocking grain boundaries including, for example, amorphous regions surrounding the Li7 P3 S11 crystallites. As a result of this, long-range ion transport as seen by impedance spectroscopy is governed by an activation energy of approximately 0.38 eV. The findings emphasize how surface and grain boundary effects can drastically affect long-range ionic conduction. If we are to succeed in solid-state battery technology, such effects have to be brought under control by, for example, sophisticated densification or through the preparation

  18. 周期径向荷载作用下圆弧格构拱动力稳定性分析%Analysis of dynamic stability of circular lattice arch subjected to periodic radial load

    Institute of Scientific and Technical Information of China (English)

    赵洪金; 刘超; 孟昭博; 吴敏哲

    2011-01-01

    Based on the theory of elastic stability of structure, the total potential energy of circular lattice arch taking displacement as basic unknown variables was obtained according to energy method. The dynamic stability differential equation of circular lattice arch subjected to distributing radial periodic load was derived by applying the energy method and Hamilton principle. Galerkin' s method was used to convert the partial differential equations into the or dinary differential Mathieu equations. The dynamic instability regions surrounded by periodic solutions were obtained. The dynamic stability problems of parametric vibration were discussed about circular lattice arch. The influ ences of sewed bars area,radius of circle and central angle etc. On the dynamic stabilities were discusseded. This provided a reference basis for dynamic analysis and design in structural engineering.%基于结构弹性稳定理论,根据能量法推导出以位移为基本未知量的圆弧格构拱总势能,从Hamilton原理出发,建立了考虑剪切变形的圆弧格构拱的动力稳定微分方程.利用Galerkin方法将其转化为二阶常微分Mathieu型参数共振方程,求得周期解所包围的动力不稳定区域,探讨了圆弧格构拱发生参数共振的动力稳定性问题,分析了缀条面积、圆弧半径、圆心角等参数对圆弧格构拱动力稳定性的影响,为拱型结构动力分析与设计提供参考依据.

  19. Ultralocality on the lattice

    CERN Document Server

    Campos, R G; Campos, Rafael G.; Tututi, Eduardo S.

    2002-01-01

    It is shown that the nonlocal Dirac operator yielded by a lattice model that preserves chiral symmetry and uniqueness of fields, approaches to an ultralocal and invariant under translations operator when the size of the lattice tends to zero.

  20. New integrable lattice hierarchies

    Energy Technology Data Exchange (ETDEWEB)

    Pickering, Andrew [Area de Matematica Aplicada, ESCET, Universidad Rey Juan Carlos, c/ Tulipan s/n, 28933 Mostoles, Madrid (Spain); Zhu Zuonong [Departamento de Matematicas, Universidad de Salamanca, Plaza de la Merced 1, 37008 Salamanca (Spain) and Department of Mathematics, Shanghai Jiao Tong University, Shanghai 200030 (China)]. E-mail: znzhu2@yahoo.com.cn

    2006-01-23

    In this Letter we give a new integrable four-field lattice hierarchy, associated to a new discrete spectral problem. We obtain our hierarchy as the compatibility condition of this spectral problem and an associated equation, constructed herein, for the time-evolution of eigenfunctions. We consider reductions of our hierarchy, which also of course admit discrete zero curvature representations, in detail. We find that our hierarchy includes many well-known integrable hierarchies as special cases, including the Toda lattice hierarchy, the modified Toda lattice hierarchy, the relativistic Toda lattice hierarchy, and the Volterra lattice hierarchy. We also obtain here a new integrable two-field lattice hierarchy, to which we give the name of Suris lattice hierarchy, since the first equation of this hierarchy has previously been given by Suris. The Hamiltonian structure of the Suris lattice hierarchy is obtained by means of a trace identity formula.

  1. Optimization of conventional water treatment plant using dynamic programming.

    Science.gov (United States)

    Mostafa, Khezri Seyed; Bahareh, Ghafari; Elahe, Dadvar; Pegah, Dadras

    2015-12-01

    In this research, the mathematical models, indicating the capability of various units, such as rapid mixing, coagulation and flocculation, sedimentation, and the rapid sand filtration are used. Moreover, cost functions were used for the formulation of conventional water and wastewater treatment plant by applying Clark's formula (Clark, 1982). Also, by applying dynamic programming algorithm, it is easy to design a conventional treatment system with minimal cost. The application of the model for a case reduced the annual cost. This reduction was approximately in the range of 4.5-9.5% considering variable limitations. Sensitivity analysis and prediction of system's feedbacks were performed for different alterations in proportion from parameters optimized amounts. The results indicated (1) that the objective function is more sensitive to design flow rate (Q), (2) the variations in the alum dosage (A), and (3) the sand filter head loss (H). Increasing the inflow by 20%, the total annual cost would increase to about 12.6%, while 20% reduction in inflow leads to 15.2% decrease in the total annual cost. Similarly, 20% increase in alum dosage causes 7.1% increase in the total annual cost, while 20% decrease results in 7.9% decrease in the total annual cost. Furthermore, the pressure decrease causes 2.95 and 3.39% increase and decrease in total annual cost of treatment plants.

  2. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta{sub 3}N{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Nurlaela, Ela; Harb, Moussab [Division of Physical Sciences and Engineering, KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology (KAUST), 4700 KAUST, Thuwal 23955-6900 Saudi Arabia (Saudi Arabia); Gobbo, Silvano del [Solar and Photovoltaic Engineering Center, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia); Vashishta, Manish [Division of Physical Sciences and Engineering, KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology (KAUST), 4700 KAUST, Thuwal 23955-6900 Saudi Arabia (Saudi Arabia); Takanabe, Kazuhiro, E-mail: kazuhiro.takanabe@kaust.edu.sa [Division of Physical Sciences and Engineering, KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology (KAUST), 4700 KAUST, Thuwal 23955-6900 Saudi Arabia (Saudi Arabia)

    2015-09-15

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta{sub 3}N{sub 5}), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta{sub 3}N{sub 5} were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta{sub 3}N{sub 5} is present in terms of dielectric constant and effective masses. - Graphical abstract: Detailed investigation has been conducted from combined experimental and theoretical approaches on Raman and IR spectroscopies, electronic structures, dielectric constants and effective masses of TaON and Ta{sub 3}N{sub 5}. - Highlights: • Crystal structures of TaON and Ta{sub 3}N{sub 5} are discussed based on XRD and DFT calculation. • Raman and IR spectra of TaON and Ta{sub 3}N{sub 5} materials are measured and computed by DFPT method. • Optoelectronic properties of TaON and Ta{sub 3}N{sub 5} are discussed. • Dielectric constant and effective masses of TaON and Ta{sub 3}N{sub 5} are calculated.

  3. Lattice dynamics and broad-band dielectric properties of multiferroic Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Mackeviciute, R.; Greicius, S.; Grigalaitis, R.; Banys, J. [Faculty of Physics, Vilnius University, Sauletekio av. 9, III b. 817, LT-10222 Vilnius (Lithuania); Goian, V.; Nuzhnyy, D.; Kamba, S., E-mail: kamba@fzu.cz [Institute of Physics, The Czech Academy of Sciences, Na Slovance 2, 182 21 Prague 8 (Czech Republic); Holc, J. [Jožef Stefan Institute, Jamova 39, SI-1000 Ljubljana (Slovenia)

    2015-02-28

    Complex dielectric properties of Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} ceramics were investigated in a broad frequency range from 100 Hz up to 90 THz. A broad dielectric anomaly was observed near the temperature of the ferroelectric phase transition (T{sub C1} = 376 K). Below 1 MHz, the anomaly is strongly influenced by conductivity of the sample, but higher frequency data taken up to 81 MHz reveal a broad and frequency independent peak at T{sub C1} typical for a diffuse ferroelectric phase transition. Surprisingly, dielectric permittivity measured at 37 GHz exhibits a peak shifted by 25 K above T{sub C1}, which indicates polar nanoregions with dynamics in microwave frequency region. A dielectric relaxation, which appears in THz region below 700 K, slows down towards T{sub C1} and again hardens below T{sub C2} = 356 K. This central mode drives both phase transitions, so they belong to order–disorder type, although the polar phonons exhibit anomalies near both phase transitions. In the paraelectric phase, infrared reflectivity spectra correspond to local Fm3{sup ¯}m structure due to short-range chemical ordering of Fe and Nb cations on the B perovskite sites. Moreover, each polar phonon is split due to two different cations on the B sites. Recently, Manley et al. [Nat. Commun. 5, 3683 (2014)] proposed a new mechanism of creation of polar nanoregions in relaxor ferroelectrics. They argued, based on their inelastic neutron scattering studies of PMN–PT, that the TO1 phonon is split and interaction of both components gives rise to so called Anderson phonon localization, which can produce regions of trapped standing waves and these waves induce polar nanoregions in relaxors. We cannot exclude or confirm this mechanism, but we show that the splitting of polar phonons is a common feature for all complex perovskites with relaxor ferroelectric behavior and it can be also observed in canonical ferroelectric BaTiO{sub 3}, where the soft mode is split in

  4. Lattice dynamics and broad-band dielectric properties of multiferroic Pb(Fe1/2Nb1/2)O3 ceramics

    Science.gov (United States)

    Mackeviciute, R.; Goian, V.; Greicius, S.; Grigalaitis, R.; Nuzhnyy, D.; Holc, J.; Banys, J.; Kamba, S.

    2015-02-01

    Complex dielectric properties of Pb(Fe1/2Nb1/2)O3 ceramics were investigated in a broad frequency range from 100 Hz up to 90 THz. A broad dielectric anomaly was observed near the temperature of the ferroelectric phase transition (TC1 = 376 K). Below 1 MHz, the anomaly is strongly influenced by conductivity of the sample, but higher frequency data taken up to 81 MHz reveal a broad and frequency independent peak at TC1 typical for a diffuse ferroelectric phase transition. Surprisingly, dielectric permittivity measured at 37 GHz exhibits a peak shifted by 25 K above TC1, which indicates polar nanoregions with dynamics in microwave frequency region. A dielectric relaxation, which appears in THz region below 700 K, slows down towards TC1 and again hardens below TC2 = 356 K. This central mode drives both phase transitions, so they belong to order-disorder type, although the polar phonons exhibit anomalies near both phase transitions. In the paraelectric phase, infrared reflectivity spectra correspond to local F m 3 ¯ m structure due to short-range chemical ordering of Fe and Nb cations on the B perovskite sites. Moreover, each polar phonon is split due to two different cations on the B sites. Recently, Manley et al. [Nat. Commun. 5, 3683 (2014)] proposed a new mechanism of creation of polar nanoregions in relaxor ferroelectrics. They argued, based on their inelastic neutron scattering studies of PMN-PT, that the TO1 phonon is split and interaction of both components gives rise to so called Anderson phonon localization, which can produce regions of trapped standing waves and these waves induce polar nanoregions in relaxors. We cannot exclude or confirm this mechanism, but we show that the splitting of polar phonons is a common feature for all complex perovskites with relaxor ferroelectric behavior and it can be also observed in canonical ferroelectric BaTiO3, where the soft mode is split in paraelectric phase due to a strong lattice anharmonicity.

  5. Sober Topological Molecular Lattices

    Institute of Scientific and Technical Information of China (English)

    张德学; 李永明

    2003-01-01

    A topological molecular lattice (TML) is a pair (L, T), where L is a completely distributive lattice and r is a subframe of L. There is an obvious forgetful functor from the category TML of TML's to the category Loc of locales. In this note,it is showed that this forgetful functor has a right adjoint. Then, by this adjunction,a special kind of topological molecular lattices called sober topological molecular lattices is introduced and investigated.

  6. Screening in graphene antidot lattices

    DEFF Research Database (Denmark)

    Schultz, Marco Haller; Jauho, A. P.; Pedersen, T. G.

    2011-01-01

    We compute the dynamical polarization function for a graphene antidot lattice in the random-phase approximation. The computed polarization functions display a much more complicated structure than what is found for pristine graphene (even when evaluated beyond the Dirac-cone approximation); this r...... the plasmon dispersion law and find an approximate square-root dependence with a suppressed plasmon frequency as compared to doped graphene. The plasmon dispersion is nearly isotropic and the developed approximation schemes agree well with the full calculation.......We compute the dynamical polarization function for a graphene antidot lattice in the random-phase approximation. The computed polarization functions display a much more complicated structure than what is found for pristine graphene (even when evaluated beyond the Dirac-cone approximation...

  7. Qcd Thermodynamics On A Lattice

    CERN Document Server

    Levkova, L A

    2004-01-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero- temperature scale setting simulations, which determine the Karsch coefficients, allows for the calculation of the Equation of State at finite temperatures. We also report on studies of the chiral properties of dynamical domain-wall fermions combined with the DBW2 gauge action for different gauge couplings and fermion masses. For quenched theories, the DBW2 action gives a residual chiral symmetry breaking much smaller than what was found with more traditional choices for the gauge action. Our goal is to investigate the possibilities which this and further improvemen...

  8. Infinite resistive lattices

    NARCIS (Netherlands)

    Atkinson, D; van Steenwijk, F.J.

    The resistance between two arbitrary nodes in an infinite square lattice of:identical resistors is calculated, The method is generalized to infinite triangular and hexagonal lattices in two dimensions, and also to infinite cubic and hypercubic lattices in three and more dimensions. (C) 1999 American

  9. Lattice Regularization and Symmetries

    CERN Document Server

    Hasenfratz, Peter; Von Allmen, R; Allmen, Reto von; Hasenfratz, Peter; Niedermayer, Ferenc

    2006-01-01

    Finding the relation between the symmetry transformations in the continuum and on the lattice might be a nontrivial task as illustrated by the history of chiral symmetry. Lattice actions induced by a renormalization group procedure inherit all symmetries of the continuum theory. We give a general procedure which gives the corresponding symmetry transformations on the lattice.

  10. Nucleon structure from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Dinter, Simon

    2012-11-13

    In this thesis we compute within lattice QCD observables related to the structure of the nucleon. One part of this thesis is concerned with moments of parton distribution functions (PDFs). Those moments are essential elements for the understanding of nucleon structure and can be extracted from a global analysis of deep inelastic scattering experiments. On the theoretical side they can be computed non-perturbatively by means of lattice QCD. However, since the time lattice calculations of moments of PDFs are available, there is a tension between these lattice calculations and the results from a global analysis of experimental data. We examine whether systematic effects are responsible for this tension, and study particularly intensively the effects of excited states by a dedicated high precision computation. Moreover, we carry out a first computation with four dynamical flavors. Another aspect of this thesis is a feasibility study of a lattice QCD computation of the scalar quark content of the nucleon, which is an important element in the cross-section of a heavy particle with the nucleon mediated by a scalar particle (e.g. Higgs particle) and can therefore have an impact on Dark Matter searches. Existing lattice QCD calculations of this quantity usually have a large error and thus a low significance for phenomenological applications. We use a variance-reduction technique for quark-disconnected diagrams to obtain a precise result. Furthermore, we introduce a new stochastic method for the calculation of connected 3-point correlation functions, which are needed to compute nucleon structure observables, as an alternative to the usual sequential propagator method. In an explorative study we check whether this new method is competitive to the standard one. We use Wilson twisted mass fermions at maximal twist in all our calculations, such that all observables considered here have only O(a{sup 2}) discretization effects.

  11. Dynamic psychiatry and the treatment of anorexia psychosis.

    Science.gov (United States)

    Silver, Ann-Louise S; White, Janice

    2011-01-01

    Dynamic psychotherapy of psychosis works through gradually diminishing terror, replacing this with a clearer and shared understanding of the patient's life history, its traumas and its strengths. It is diametrically opposed to our current push for efficiency and an assumption of an underlying brain disorder that responds to our current medications. Over the course of a long treatment, this patient became a scholar of psychoanalytic contributions to understanding psychosis and is now a philosopher of this field, developing an understanding of anorexia psychosis. She draws on the writings of Freud, Bion, Lacan, and Julian Jaynes, placing the core of psychosis not in primary process but in a preceding, non-self phase of development. She relates this individual development to the history of human development.

  12. Screening in graphene antidot lattices

    DEFF Research Database (Denmark)

    Schultz, Marco Haller; Jauho, A. P.; Pedersen, T. G.

    2011-01-01

    We compute the dynamical polarization function for a graphene antidot lattice in the random-phase approximation. The computed polarization functions display a much more complicated structure than what is found for pristine graphene (even when evaluated beyond the Dirac-cone approximation...... the plasmon dispersion law and find an approximate square-root dependence with a suppressed plasmon frequency as compared to doped graphene. The plasmon dispersion is nearly isotropic and the developed approximation schemes agree well with the full calculation....

  13. EFFECT OF ICE BAG, DYNAMIC STRETCHING AND COMBINED TREATMENTS ON THE PREVENTION AND TREATMENT OF DELAY ONSET MUSCLE SORENESS

    OpenAIRE

    Warin Krityakiarana; Jariya Budworn; Chatchawan Khajohnanan; Nutchanad Suramas; Watcharaporn Puritasang

    2014-01-01

    Objective: To investigate the effects of ice bag, dynamic stretching, combined ice and dynamic stretching, and control (non-treated) on the prevention and treatment of delayed onset muscle soreness (DOMS) in biceps muscle. Subjects: Fifty-five participants (aged 18 to 25 years) were engaged in this study and randomly assigned into four groups (control group (non-treated) (CG), n = 13; ice bag, n = 14; dynamic stretching, n = 14; and combined treatment, n = 14). Method: Before inducing D...

  14. Investigating jet quenching on the lattice

    CERN Document Server

    Panero, Marco; Schäfer, Andreas

    2014-01-01

    Due to the dynamical, real-time, nature of the phenomenon, the study of jet quenching via lattice QCD simulations is not straightforward. In this contribution, however, we show how one can extract information about the momentum broadening of a hard parton moving in the quark-gluon plasma, from lattice calculations. After discussing the basic idea (originally proposed by Caron-Huot), we present a recent study, in which we estimated the jet quenching parameter non-perturbatively, from the lattice evaluation of a particular set of gauge-invariant operators.

  15. p-Wave cold collisions in a Yb lattice clock

    CERN Document Server

    Lemke, N D; von Stecher, J; Sherman, J A; Rey, A M; Oates, C W

    2011-01-01

    State-of-the-art optical clocks with neutral atoms employ an optical lattice to tightly confine the atoms, enabling high-resolution spectroscopy and the potential for high-accuracy timekeeping. Interrogating many atoms simultaneously facilitates high measurement precision, but also yields high atomic density and the potential for cold collisions. To suppress these atom-atom interactions, the use of ultracold, spin-polarized fermions was proposed to exploit the Fermi suppression of s-wave collisions while freezing out higher-wave contributions. However, small collision shifts have been measured in Sr and Yb. For Sr, the shifts were attributed to s-wave interactions enabled by excitation inhomogeneity. Here, we report definitive experimental evidence and a quantitative theoretical treatment of p-wave collisions in Yb. We also demonstrate a novel suppression of the collisional frequency shift utilizing strong interactions in a two-dimensional optical lattice. Understanding these interactions and dynamics for two...

  16. 基于轨迹晶格与综合动力灵巧度的 Delta 机器人轨迹规划%Delta robot's trajectory planning based on trajectory lattice and comprehensive dynamics dexterity

    Institute of Scientific and Technical Information of China (English)

    郑坤明; 张秋菊

    2016-01-01

    Aiming at the accuracy and vibration stability of a high speed flexible Delta robot in its trajectory planning,a trajectory planning method based on the trajectory lattice and comprehensive dynamics dexterity was proposed. According to the previous research results,a complete elastic dynamic model of the Delta robot with joint clearance was established.Based on defining the comprehensive dynamics dexterity of Delta robot,the concept of the lattice and the trajectory lattice in the operation space was presented.Then,considering the conditions under various constraints,the trajectory planning based on the modified trapezoidal mode in the trajectory lattice was carried out.By using a laser tracker and corresponding dynamic signal acquisition device,the trajectory planning strategy was experimentally analysed.The results show that the trajectory planning strategy proposed can achieve the robot's grasping and placing actions accurately and steadyly.%针对高速、柔性化 Delta 机器人轨迹规划中的精度与振动稳定性问题,提出一种基于轨迹晶格与综合动力灵巧度的轨迹规划方法。首先,根据前期的研究工作,建立了含关节间隙的 Delta 机器人系统完整弹性动力学模型;其次,定义了 Delta 机器人综合动力灵巧度,并基于此,提出了操作空间中微小晶格与轨迹晶格的概念;然后,以综合动力灵巧度为依据,考虑各种约束条件,在轨迹晶格中进行基于修正梯形模式的轨迹规划;最后,利用激光跟踪仪与动态信号采集设备,对提出的轨迹规划策略进行了实验分析。结果表明:所提出的轨迹规划策略能够精确、稳定地实现机器人的抓取与放置动作。

  17. Spin order and dynamics in the diamond-lattice Heisenberg antiferromagnets CuRh2O4 and CoRh2O4

    Science.gov (United States)

    Ge, L.; Flynn, J.; Paddison, J. A. M.; Stone, M. B.; Calder, S.; Subramanian, M. A.; Ramirez, A. P.; Mourigal, M.

    2017-08-01

    Antiferromagnetic insulators on a diamond lattice are candidate materials to host exotic magnetic phenomena ranging from spin-orbital entanglement to degenerate spiral ground states and topological paramagnetism. Compared to other three-dimensional networks of magnetic ions, such as the geometrically frustrated pyrochlore lattice, the investigation of diamond-lattice magnetism in real materials is less mature. In this work, we characterize the magnetic properties of model A -site spinels CoRh2O4 (cobalt rhodite) and CuRh2O4 (copper rhodite) by means of thermomagnetic and neutron-scattering measurements, and we perform group theory analysis, Rietveld refinement, mean-field theory, and spin-wave theory calculations to analyze the experimental results. Our investigation reveals that cubic CoRh2O4 is a canonical S =3 /2 diamond-lattice Heisenberg antiferromagnet with a nearest-neighbor exchange J =0.63 meV and a Néel ordered ground state below a temperature of 25 K. In tetragonally distorted CuRh2O4 , competing exchange interactions between up to third-nearest-neighbor spins lead to the development of an incommensurate spin helix at 24 K with a magnetic propagation vector km=(0 ,0 ,0.79 ) . Strong reduction of the ordered moment is observed for the S =1 /2 spins in CuRh2O4 and captured by our 1 /S corrections to the staggered magnetization. Our work identifies CoRh2O4 and CuRh2O4 as reference materials to guide future work searching for exotic quantum behavior in diamond-lattice antiferromagnets.

  18. Lattice quantum chromodynamics with approximately chiral fermions

    Energy Technology Data Exchange (ETDEWEB)

    Hierl, Dieter

    2008-05-15

    In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the {theta}{sup +} pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)

  19. Lattice Planar QED in external magnetic field

    CERN Document Server

    Cea, Paolo; Giudice, Pietro; Papa, Alessandro

    2011-01-01

    We investigate planar Quantum ElectroDynamics (QED) with two degenerate staggered fermions in an external magnetic field on the lattice. Our preliminary results indicate that in external magnetic fields there is dynamical generation of mass for two-dimensional massless Dirac fermions in the weak coupling region. We comment on possible implications to the quantum Hall effect in graphene.

  20. Probabilistic representation of fermionic lattice systems

    Energy Technology Data Exchange (ETDEWEB)

    Beccaria, Matteo; Presilla, Carlo; De Angelis, Gian Fabrizio; Jona-Lasinio, Giovanni

    2000-03-01

    We describe an exact Feynman-Kac type formula to represent the dynamics of fermionic lattice systems. In this approach the real time or Euclidean time dynamics is expressed in terms of the stochastic evolution of a collection of Poisson processes. From this formula we derive a family of algorithms for Monte Carlo simulations, parametrized by the jump rates of the Poisson processes.

  1. Dynamics of Nutrients Transport in Onsite Wastewater Treatment Systems

    Science.gov (United States)

    Toor, G.; De, M.

    2013-05-01

    Domestic wastewater is abundant in nutrients¬ that originate from various activities in the households. In developed countries, wastewater is largely managed by (1) centralized treatment where wastewater from large population is collected, treated, and discharged and (2) onsite treatment where wastewater is collected from an individual house, treated, and dispersed onsite; this system is commonly known as septic system or onsite wastewater treatment system (OWTS) and consist of a septic tank (collects wastewater) and drain-field (disperses wastewater in soil). In areas with porous sandy soils, the transport of nutrients from drain-field to shallow groundwater is accelerated. To overcome this limitation, elevated disposal fields (commonly called mounds) on top of the natural soil are constructed to provide unsaturated conditions for wastewater treatment. Our objective was to study the dynamics of nitrogen (N) and phosphorus (P) transport in the vadose zone and groundwater in traditional and advanced OWTS. Soil water samples were collected from the vadose zone by using suction cup lysimeters and groundwater samples were collected by using piezometers. Collected samples (wastewater, soil-water, groundwater) were analyzed for various water quality parameters. The pH (4.39-4.78) and EC (0.28-0.34 dS/m) of groundwater was much lower than both wastewater and soil-water. In contrast to >50 mg/L of ammonium-N in wastewater, concentrations in all lysimeters (0.02-0.81 mg/L) and piezometers (0.01-0.82 mg/L) were 99% disappeared (primarily nitrified) in the vadose zone (20 mg/L in the vadose zones of traditional systems (drip dispersal and gravel trench). Concentrations of chloride showed a distinct pattern of nitrate-N breakthrough in vadose zone and groundwater; the groundwater nitrate-N was elevated upto 19.2 mg/L after wastewater delivery in tradional systems. Total P in the wastewater was ~10 mg/L, but low in all lysimeters (0.046-1.72 mg/L) and piezometers (0.01-0.78 mg

  2. Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study.

    Science.gov (United States)

    Perera, Dilina; Vogel, Thomas; Landau, David P

    2016-10-01

    Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.

  3. Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

    Science.gov (United States)

    Perera, Dilina; Vogel, Thomas; Landau, David P.

    2016-10-01

    Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.

  4. Technicolor and Lattice Gauge Theory

    CERN Document Server

    Chivukula, R Sekhar

    2010-01-01

    Technicolor and other theories of dynamical electroweak symmetry breaking invoke chiral symmetry breaking triggered by strong gauge-dynamics, analogous to that found in QCD, to explain the observed W, Z, and fermion masses. In this talk we describe why a realistic theory of dynamical electroweak symmetry breaking must, relative to QCD, produce an enhanced fermion condensate. We quantify the degree to which the technicolor condensate must be enhanced in order to yield the observed quark masses, and still be consistent with phenomenological constraints on flavor-changing neutral-currents. Lattice studies of technicolor and related theories provide the only way to demonstrate that such enhancements are possible and, hopefully, to discover viable candidate models. We comment briefly on the current status of non-perturbative investigations of dynamical electroweak symmetry breaking, and provide a "wish-list" of phenomenologically-relevant properties that are important to calculate in these theories

  5. Orbital optical lattices with bosons

    Science.gov (United States)

    Kock, T.; Hippler, C.; Ewerbeck, A.; Hemmerich, A.

    2016-02-01

    This article provides a synopsis of our recent experimental work exploring Bose-Einstein condensation in metastable higher Bloch bands of optical lattices. Bipartite lattice geometries have allowed us to implement appropriate band structures, which meet three basic requirements: the existence of metastable excited states sufficiently protected from collisional band relaxation, a mechanism to excite the atoms initially prepared in the lowest band with moderate entropy increase, and the possibility of cross-dimensional tunneling dynamics, necessary to establish coherence along all lattice axes. A variety of bands can be selectively populated and a subsequent thermalization process leads to the formation of a condensate in the lowest energy state of the chosen band. As examples the 2nd, 4th and 7th bands in a bipartite square lattice are discussed. The geometry of the 2nd and 7th bands can be tuned such that two inequivalent energetically degenerate energy minima arise at the X ±-points at the edge of the 1st Brillouin zone. In this case even a small interaction energy is sufficient to lock the phase between the two condensation points such that a complex-valued chiral superfluid order parameter can emerge, which breaks time reversal symmetry. In the 4th band a condensate can be formed at the Γ-point in the center of the 1st Brillouin zone, which can be used to explore topologically protected band touching points. The new techniques to access orbital degrees of freedom in higher bands greatly extend the class of many-body scenarios that can be explored with bosons in optical lattices.

  6. Lie Algebraic Treatment of Linear and Nonlinear Beam Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Alex J. Dragt; Filippo Neri; Govindan Rangarajan; David Douglas; Liam M. Healy; Robert D. Ryne

    1988-12-01

    The purpose of this paper is to present a summary of new methods, employing Lie algebraic tools, for characterizing beam dynamics in charged-particle optical systems. These methods are applicable to accelerator design, charged-particle beam transport, electron microscopes, and also light optics. The new methods represent the action of each separate element of a compound optical system, including all departures from paraxial optics, by a certain operator. The operators for the various elements can then be concatenated, following well-defined rules, to obtain a resultant operator that characterizes the entire system. This paper deals mostly with accelerator design and charged-particle beam transport. The application of Lie algebraic methods to light optics and electron microscopes is described elsewhere (1, see also 44). To keep its scope within reasonable bounds, they restrict their treatment of accelerator design and charged-particle beam transport primarily to the use of Lie algebraic methods for the description of particle orbits in terms of transfer maps. There are other Lie algebraic or related approaches to accelerator problems that the reader may find of interest (2). For a general discussion of linear and nonlinear problems in accelerator physics see (3).

  7. Lattice dynamics of rare-earth titanates with the structure of pyrochlore R 2Ti2O7 ( R = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu): Ab initio calculation

    Science.gov (United States)

    Chernyshev, V. A.; Petrov, V. P.; Nikiforov, A. E.

    2015-05-01

    The ab initio calculation has been performed for the crystal structure and the phonon spectrum of titanates with the structure of pyrochlore R 2Ti2O7 ( R = Gd-Lu). The frequencies and types of fundamental vibrations have been found. For R = Tb, Tm, and Yb, this calculation has been carried out for the first time; furthermore, there is no available information on experimental studies of the phonon spectrum for Tm and Yb. The influence of hydrostatic pressure to 35 GPa on the structure, dynamics, and elastic properties of the Gd2Ti2O7 lattice has been investigated. The dependence of the phonon frequencies on the pressure has been obtained. The calculations have predicted that the relative change in the pyrochlore structure volume during compression at pressures to 35 GPa is well described by the third-order Birch-Murnaghan equation of states. The results of the calculations agree with the available experimental data. It has been shown that the structural, dynamic, and elastic properties of the R 2Ti2O7 crystal lattice can be adequately described in the case where the inner shells of the RE ion up to 4 f are replaced by the pseudopotential.

  8. Study of Lower Emittance Lattices for SPEAR3

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaobiao; Nosochkov, Yuri; Safranek, James A.; Wang, Lanfa; /SLAC

    2011-11-08

    We study paths to significantly reduce the emittance of the SPEAR3 storage ring. Lattice possibilities are explored with the GLASS technique. New lattices are designed and optimized for practical dynamic aperture and beam lifetime. Various techniques are employed to optimize the nonlinear dynamics, including the Elegant-based genetic algorithm. Experimental studies are also carried out on the ring to validate the lattice design. The SPEAR3 storage ring is a third generation light source which has a racetrack layout with a circumference of 234.1 m. The requirement to maintain the photon beamline positions put a significant constraint on the lattice design. Consequently the emittance of SPEAR3 is not on par with some of the recently-built third generation light sources. The present operational lattice has an emittance of 10 nm. For the photon beam brightness of SSRL to remain competitive among the new or upgraded ring-based light sources, it is necessary to significantly reduce the emittance of SPEAR3. In this paper we report our ongoing effort to develop a lower emittance solution for SSRL. We first show the potential of the SPEAR3 lattice with results of the standard cell study using the GLASS technique. This is followed by a discussion of the design strategy for full-ring linear lattices. Several lattice options are compared. We then show the methods and results for dynamic aperture optimization. Experiments were also conducted on the SPEAR3 ring to implement the lattice and to measure the key lattice parameters.

  9. A system for EPID-based real-time treatment delivery verification during dynamic IMRT treatment

    Energy Technology Data Exchange (ETDEWEB)

    Fuangrod, Todsaporn [Faculty of Engineering and Built Environment, School of Electrical Engineering and Computer Science, the University of Newcastle, NSW 2308 (Australia); Woodruff, Henry C.; O’Connor, Daryl J. [Faculty of Science and IT, School of Mathematical and Physical Sciences, the University of Newcastle, NSW 2308 (Australia); Uytven, Eric van; McCurdy, Boyd M. C. [Division of Medical Physics, CancerCare Manitoba, 675 McDermot Avenue, Winnipeg, Manitoba R3E 0V9 (Canada); Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada); Department of Radiology, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada); Kuncic, Zdenka [School of Physics, University of Sydney, Sydney, NSW 2006 (Australia); Greer, Peter B. [Faculty of Science and IT, School of Mathematical and Physical Sciences, the University of Newcastle, NSW 2308, Australia and Department of Radiation Oncology, Calvary Mater Newcastle Hospital, Locked Bag 7, Hunter region Mail Centre, Newcastle, NSW 2310 (Australia)

    2013-09-15

    Purpose: To design and develop a real-time electronic portal imaging device (EPID)-based delivery verification system for dynamic intensity modulated radiation therapy (IMRT) which enables detection of gross treatment delivery errors before delivery of substantial radiation to the patient.Methods: The system utilizes a comprehensive physics-based model to generate a series of predicted transit EPID image frames as a reference dataset and compares these to measured EPID frames acquired during treatment. The two datasets are using MLC aperture comparison and cumulative signal checking techniques. The system operation in real-time was simulated offline using previously acquired images for 19 IMRT patient deliveries with both frame-by-frame comparison and cumulative frame comparison. Simulated error case studies were used to demonstrate the system sensitivity and performance.Results: The accuracy of the synchronization method was shown to agree within two control points which corresponds to approximately ∼1% of the total MU to be delivered for dynamic IMRT. The system achieved mean real-time gamma results for frame-by-frame analysis of 86.6% and 89.0% for 3%, 3 mm and 4%, 4 mm criteria, respectively, and 97.9% and 98.6% for cumulative gamma analysis. The system can detect a 10% MU error using 3%, 3 mm criteria within approximately 10 s. The EPID-based real-time delivery verification system successfully detected simulated gross errors introduced into patient plan deliveries in near real-time (within 0.1 s).Conclusions: A real-time radiation delivery verification system for dynamic IMRT has been demonstrated that is designed to prevent major mistreatments in modern radiation therapy.

  10. Jammed lattice sphere packings

    OpenAIRE

    Kallus, Yoav; Marcotte, Étienne; Torquato, Salvatore

    2013-01-01

    We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a...

  11. On Traveling Waves in Lattices: The Case of Riccati Lattices

    Science.gov (United States)

    Dimitrova, Zlatinka

    2012-09-01

    The method of simplest equation is applied for analysis of a class of lattices described by differential-difference equations that admit traveling-wave solutions constructed on the basis of the solution of the Riccati equation. We denote such lattices as Riccati lattices. We search for Riccati lattices within two classes of lattices: generalized Lotka-Volterra lattices and generalized Holling lattices. We show that from the class of generalized Lotka-Volterra lattices only the Wadati lattice belongs to the class of Riccati lattices. Opposite to this many lattices from the Holling class are Riccati lattices. We construct exact traveling wave solutions on the basis of the solution of Riccati equation for three members of the class of generalized Holling lattices.

  12. Twisted mass lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Shindler, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2007-07-15

    I review the theoretical foundations, properties as well as the simulation results obtained so far of a variant of the Wilson lattice QCD formulation: Wilson twisted mass lattice QCD. Emphasis is put on the discretization errors and on the effects of these discretization errors on the phase structure for Wilson-like fermions in the chiral limit. The possibility to use in lattice simulations different lattice actions for sea and valence quarks to ease the renormalization patterns of phenomenologically relevant local operators, is also discussed. (orig.)

  13. Monte-Carlo simulations of methane/carbon dioxide and ethane/carbon dioxide mixture adsorption in zeolites and comparison with matrix treatment of statistical mechanical lattice model

    Science.gov (United States)

    Dunne, Lawrence J.; Furgani, Akrem; Jalili, Sayed; Manos, George

    2009-05-01

    Adsorption isotherms have been computed by Monte-Carlo simulation for methane/carbon dioxide and ethane/carbon dioxide mixtures adsorbed in the zeolite silicalite. These isotherms show remarkable differences with the ethane/carbon dioxide mixtures displaying strong adsorption preference reversal at high coverage. To explain the differences in the Monte-Carlo mixture isotherms an exact matrix calculation of the statistical mechanics of a lattice model of mixture adsorption in zeolites has been made. The lattice model reproduces the essential features of the Monte-Carlo isotherms, enabling us to understand the differing adsorption behaviour of methane/carbon dioxide and ethane/carbon dioxide mixtures in zeolites.

  14. Introduction to Louis Michel's lattice geometry through group action

    CERN Document Server

    Zhilinskii, Boris

    2015-01-01

    Group action analysis developed and applied mainly by Louis Michel to the study of N-dimensional periodic lattices is the central subject of the book. Different basic mathematical tools currently used for the description of lattice geometry are introduced and illustrated through applications to crystal structures in two- and three-dimensional space, to abstract multi-dimensional lattices and to lattices associated with integrable dynamical systems. Starting from general Delone sets the authors turn to different symmetry and topological classifications including explicit construction of orbifolds for two- and three-dimensional point and space groups. Voronoï and Delone cells together with positive quadratic forms and lattice description by root systems are introduced to demonstrate alternative approaches to lattice geometry study. Zonotopes and zonohedral families of 2-, 3-, 4-, 5-dimensional lattices are explicitly visualized using graph theory approach. Along with crystallographic applications, qualitative ...

  15. String Breaking in Four Dimensional Lattice QCD

    CERN Document Server

    Duncan, A; Thacker, H

    2001-01-01

    Virtual quark pair screening leads to breaking of the string between fundamental representation quarks in QCD. For unquenched four dimensional lattice QCD, this (so far elusive) phenomenon is studied using the recently developed truncated determinant algorithm (TDA). The dynamical configurations were generated on an Athlon 650 MHz PC. Quark eigenmodes up to 420 MeV are included exactly in these TDA studies performed at low quark mass on large coarse (but O($a^2$) improved) lattices. A study of Wilson line correlators in Coulomb gauge extracted from an ensemble of 1000 two-flavor dynamical configurations reveals evidence for flattening of the string tension at distances R $\\geq$ approximately 1 fm.

  16. Fractional Bloch oscillations in photonic lattices

    CERN Document Server

    Corrielli, Giacomo; Della Valle, Giuseppe; Longhi, Stefano; Osellame, Roberto; 10.1038/ncomms2578

    2013-01-01

    Bloch oscillations, the oscillatory motion of a quantum particle in a periodic potential, are one of the most fascinating effects of coherent quantum transport. Originally studied in the context of electrons in crystals, Bloch oscillations manifest the wave nature of matter and are found in a wide variety of different physical systems. Here we report on the first experimental observation of fractional Bloch oscillations, using a photonic lattice as a model system of a two-particle extended Bose-Hubbard Hamiltonian. In our photonic simulator, the dynamics of two correlated particles hopping on a one-dimensional lattice is mapped into the motion of a single particle in a two-dimensional lattice with engineered defects and mimicked by light transport in a square waveguide lattice with a bent axis.

  17. Fractional Bloch oscillations in photonic lattices.

    Science.gov (United States)

    Corrielli, Giacomo; Crespi, Andrea; Della Valle, Giuseppe; Longhi, Stefano; Osellame, Roberto

    2013-01-01

    Bloch oscillations, the oscillatory motion of a quantum particle in a periodic potential, are one of the most fascinating effects of coherent quantum transport. Originally studied in the context of electrons in crystals, Bloch oscillations manifest the wave nature of matter and are found in a wide variety of different physical systems. Here we report on the first experimental observation of fractional Bloch oscillations, using a photonic lattice as a model system of a two-particle extended Bose-Hubbard Hamiltonian. In our photonic simulator, the dynamics of two correlated particles hopping on a one-dimensional lattice is mapped into the motion of a single particle in a two-dimensional lattice with engineered defects and mimicked by light transport in a square waveguide lattice with a bent axis.

  18. EFFECT OF ICE BAG, DYNAMIC STRETCHING AND COMBINED TREATMENTS ON THE PREVENTION AND TREATMENT OF DELAY ONSET MUSCLE SORENESS

    Directory of Open Access Journals (Sweden)

    Warin Krityakiarana

    2014-12-01

    Full Text Available Objective: To investigate the effects of ice bag, dynamic stretching, combined ice and dynamic stretching, and control (non-treated on the prevention and treatment of delayed onset muscle soreness (DOMS in biceps muscle. Subjects: Fifty-five participants (aged 18 to 25 years were engaged in this study and randomly assigned into four groups (control group (non-treated (CG, n = 13; ice bag, n = 14; dynamic stretching, n = 14; and combined treatment, n = 14. Method: Before inducing DOMS, the range of motion (ROM and maximum voluntary contraction (MVC were measured. The dynamic stretching was performed before inducing DOMS. Subjects performed biceps eccentric exercise at 110% of the predicted one-repetition maximum (1-RM, for each subject, to induce muscle soreness. Pain, ROM and MVC were assessed at 0, 24, 48, 72, and 96 hours after induction of DOMS. Results: These non-significant results for mode of treatment and time interaction showed that combined treatment, ice bag, or dynamic stretching alone is not effective at significantly reducing the symptoms of DOMS. Conclusion: These results are non-significant, the pattern of the data showed that the combined treatment may be contraindicated in the prevention of DOMS and ice bag or dynamic stretching might be the best choice of treatment. Further investigation is strongly recommended.

  19. Simulations to study the static polarization limit for RHIC lattice with the Polymorphic Tracking Code

    CERN Document Server

    Duan, Zhe

    2015-01-01

    We report a study of spin dynamics based on simulations with the Polymorphic Tracking Code (PTC), exploring the dependence of the static polarization limit on various beam parameters and lattice settings for a practical RHIC lattice.

  20. 35Cl NQR study of lattice dynamic and magnetic property of a crystalline coordination polymer {CuCA(phz)(H 2O) 2} n

    Science.gov (United States)

    Gotoh, Kazuma; Terao, Takeshi; Asaji, Tetsuo

    2007-01-01

    Copper(II) compounds {CuCA(phz)(H 2O) 2} n (H 2CA = chloranilic acid, phz = phenazine) having a layer structure of -CuCA(H 2O) 2- polymer chains and phenazine were studied by 35Cl nuclear quadrupole resonance (NQR). The single NQR line observed at 35.635 MHz at 261.5 K increased to 35.918 MHz at 4.2 K. The degree of reduction of electric field gradient due to lattice vibrations was similar to that of chloranilic acid crystal. Temperature dependence of spin-lattice relaxation time, T1, of the 35Cl NQR signal below 20 K, between 20 and 210 K, and above 210 K, was explained by (1) a decrease of effective electron-spin density caused by antiferromagnetic interaction, (2) a magnetic interaction between Cl nuclear-spin and electron-spins on paramagnetic Cu(II) ions, and (3) an increasing contribution from reorientation of ligand molecules, respectively. The electron spin-exchange parameter ∣ J∣ between the neighboring Cu(II) electrons was estimated to be 0.33 cm -1 from the T1 value of the range 20-210 K. Comparing this value with that of J = -1.84 cm -1 estimated from the magnetic susceptibility, it is suggested that the magnetic dipolar coupling with the electron spins on Cu(II) ions must be the principal mechanism for the 35Cl NQR spin-lattice relaxation of {CuCA(phz)(H 2O) 2} n but a delocalization of electron spin over the chloranilate ligand has to be taken into account.