WorldWideScience

Sample records for lattice dynamical treatment

  1. Dynamical lattice theory

    International Nuclear Information System (INIS)

    Chodos, A.

    1978-01-01

    A version of lattice gauge theory is presented in which the shape of the lattice is not assumed at the outset but is a consequence of the dynamics. Other related features which are not specified a priori include the internal and space-time symmetry groups and the dimensionality of space-time. The theory possesses a much larger invariance group than the usual gauge group on a lattice, and has associated with it an integer k 0 analogous to the topological quantum numer of quantum chromodynamics. Families of semiclassical solutions are found which are labeled by k 0 and a second integer x, but the analysis is not carried far enough to determine which space-time and internal symmetry groups characterize the lowest-lying states of the theory

  2. Lattice dynamics of thorium

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, J [Agra Coll. (India). Dept. of Physics

    1977-03-01

    In the present work, a local model pseudopotential has been proposed to study the lattice dynamics of thorium. The model potential depends on the core and ionic radii, and accounts for the s-d-f hybridization effects in a phenomenological way. When this form of potential is applied to derive the photon dispersion curves of Th, sufficiently good agreement is found between the computed and experimental results.

  3. Lattice dynamics of lithium oxide

    Indian Academy of Sciences (India)

    Abstract. 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 ...

  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. Harmonic Lattice Dynamics of Germanium

    International Nuclear Information System (INIS)

    Nelin, G.

    1974-01-01

    The phonon dispersion relations of the Δ-, Λ-, and Σ-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

  6. Lattice dynamics of ionic crystals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1990-01-01

    The theory of lattice dynamics for ionic and rare-gas crystals is derived in the harmonic approximation. We start from a Hamiltonian and average over electron coordinates in order to obtain an effective interaction between ion displacements. We assume that electronic excitations are localized on a single ion, which limits the theory to ionic crystals. The deformation-dipole model and the indirect-ionic-interaction model are derived. These two contributions are closely linked, and together provide an accurate description of short-range forces

  7. The lattice dynamics of imidazole

    International Nuclear Information System (INIS)

    Link, K.H.

    1983-05-01

    The lattice dynamics of imidazole have been investigated. To this end dispersion curves have been determined at 10 K by inelastic coherent neutron scattering. RAMAN measurements have been done to investigate identical gamma - point modes. The combination of extinction rules for RAMAN - and neutron scattering leads to the symmetry assignment of identical gamma - point modes. The experiment yields a force constant of the streching vibration of the hydrogen bond of 0.33 mdyn/A. A force model has been developed to describe the intermolecular atom - atom Interactions in imidazole. (orig./BHO)

  8. Anomalous diffusion in a dynamical optical lattice

    Science.gov (United States)

    Zheng, Wei; Cooper, Nigel R.

    2018-02-01

    Motivated by experimental progress in strongly coupled atom-photon systems in optical cavities, we study theoretically the quantum dynamics of atoms coupled to a one-dimensional dynamical optical lattice. The dynamical lattice is chosen to have a period that is incommensurate with that of an underlying static lattice, leading to a dynamical version of the Aubry-André model which can cause localization of single-particle wave functions. We show that atomic wave packets in this dynamical lattice generically spread via anomalous diffusion, which can be tuned between superdiffusive and subdiffusive regimes. This anomalous diffusion arises from an interplay between Anderson localization and quantum fluctuations of the cavity field.

  9. Lattice dynamics in solid oxygen

    International Nuclear Information System (INIS)

    Kobashi, K.; Klein, M.L.; Chandrasekharan, V.

    1979-01-01

    Lattice dynamical calculations for the bulk α, β, and γ phases of solid O 2 and for the monolayer α and β phases have been made in the harmonic approximation. In the α and β phases, atom-atom 6-12 potentials are employed. In the γ phase, effective potentials are used between molecular centers and only the translational lattice vibrations are calculated. It is found that Laufer and Leroi's potential parameters give two k=O frequencies at 42.7 and 43.6 cm -1 in the bulk α-O 2 , and at 40.7 cm -1 for the degenerate k=0 modes in the β phase. The observed Raman lines for α-O 2 at 43 and 79 cm -1 , which are both known to exhibit isotope shifts, are thus tentatively assigned to an accidentally degenerate line and a two-phonon band, respectively, In view of the possible contribution from anharmonic effects, the agreement of the calculation with experiment (48-51 cm -1 ) in β-O 2 may be better than it seems. For the bulk γ-O 2 , a discrepancy is observed between the calculated elastic constants and those derived from Brillouin scattering experiments. This discrepancy may be due to the neglect of translation-rotation coupling. In the monolayer O 2 , Raman active modes at 28.3 and 40.6 cm -1 for the α phase, and 31.9 cm -1 for the β phase are predicted

  10. Lattice dynamics of alpha uranium

    International Nuclear Information System (INIS)

    Crummett, W.P.

    1978-01-01

    Inelastic neutron scattering measurements of the phonon dispersion curves along the three-principal high-symmetry directions have been performed to investigate the lattice dynamics of α-U. The dispersion curves along the [0 zeta 0] and [00 zeta] directions are not too unusual. However, dips and depressions are observed in the [zeta 00] branches similar to those observed in high-T/sub c/ superconductors. Standard group theoretical techniques have been employed to discern the symmetry properties of the phonon branches and to block diagonalize the dynamical matrix of the various phenomenological models that have been applied to α-U. These phenomenological models include: a four neighbor Born-von Karman general tensor model, a twelve neighbor axially symmetric model, and a shell model. None of these models was able to satisfactorily fit the [zeta 00] data. However, a modified form of the shell model which included axially symmetric interactions to six neighbors was found to reproduce most of the dispersion curves well, including the [zeta 00] branches. A simple pseudopotential model was less successful. To obtain all real frequencies from this model it was necessary to include a Born-von Karman short range contribution. These measurements and calculations have implied that the bonding properties of α-U are particularly dependent upon the details of the electronic system

  11. Lattice Dynamics of Gallium Phosphide

    International Nuclear Information System (INIS)

    Yarnell, J.L.; Warren, J.L.; Wenzel, R.G.; Dean, P.J.

    1968-01-01

    Dispersion curves for phonons propagating in the [100], [110], and [111] directions in gallium phosphide have been measured using a triple-axis neutron diffraction spectrometer operating in the constant-Q mode. The sample was a pseudo-single crystal which was prepared by gluing together 36 single crystal plates of gallium phosphide 1 to 2.5 cm in diameter and ∼0.07 cm thick. The plates were grown epitaxially on substrates of gallium arsenide or gallium phosphide, and aligned individually by neutron diffraction. Rocking curves for eight reflections symmetrically distributed in the plane of the experiment had full widths at half maximum in the range 0.52° - 0.58° and were approximately Gaussian in shape. Gallium phosphide crystallizes in the zinc blende structure. A group theoretic analysis of the lattice dynamics of this structure and a shell model fit to the measured dispersion curves are presented. Various optical properties of gallium phosphide are discussed in terms of the phonon dispersion curves. In particular, the phonons which assist indirect electronic transitions are identified as those at the zone boundary in the [100] direction (symmetry point X) in agreement with theoretical and experimental indications that the extrema of the conduction and valence bands are at X and Γ (center of the zone), respectively. The LO branches lie above the TO branches throughout the Brillouin zone in contradiction to the predictions of Keyes and Mitra. The shell model fit indicates that the charge on the gallium atom is negative. (author)

  12. Lattice Dynamics of fcc Ca

    DEFF Research Database (Denmark)

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

    1983-01-01

    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...... 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...... 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...

  13. 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.)

  14. Dynamical fermions in lattice quantum chromodynamics

    International Nuclear Information System (INIS)

    Szabo, Kalman

    2007-01-01

    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.)

  15. Ab initio lattice dynamics of metal surfaces

    International Nuclear Information System (INIS)

    Heid, R.; Bohnen, K.-P.

    2003-01-01

    Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces

  16. Dynamical Regge calculus as lattice gravity

    International Nuclear Information System (INIS)

    Hagura, Hiroyuki

    2001-01-01

    We propose a hybrid approach to lattice quantum gravity by combining simultaneously the dynamical triangulation with the Regge calculus, called the dynamical Regge calculus (DRC). In this approach lattice diffeomorphism is realized as an exact symmetry by some hybrid (k, l) moves on the simplicial lattice. Numerical study of 3D pure gravity shows that an entropy of the DRC is not exponetially bounded if we adopt the uniform measure Π i dl i . On the other hand, using the scale-invariant measure Π i dl i /l i , we can calculate observables and observe a large hysteresis between two phases that indicates the first-order nature of the phase transition

  17. Strong dynamics and lattice gauge theory

    Science.gov (United States)

    Schaich, David

    In this dissertation I use lattice gauge theory to study models of electroweak symmetry breaking that involve new strong dynamics. Electroweak symmetry breaking (EWSB) is the process by which elementary particles acquire mass. First proposed in the 1960s, this process has been clearly established by experiments, and can now be considered a law of nature. However, the physics underlying EWSB is still unknown, and understanding it remains a central challenge in particle physics today. A natural possibility is that EWSB is driven by the dynamics of some new, strongly-interacting force. Strong interactions invalidate the standard analytical approach of perturbation theory, making these models difficult to study. Lattice gauge theory is the premier method for obtaining quantitatively-reliable, nonperturbative predictions from strongly-interacting theories. In this approach, we replace spacetime by a regular, finite grid of discrete sites connected by links. The fields and interactions described by the theory are likewise discretized, and defined on the lattice so that we recover the original theory in continuous spacetime on an infinitely large lattice with sites infinitesimally close together. The finite number of degrees of freedom in the discretized system lets us simulate the lattice theory using high-performance computing. Lattice gauge theory has long been applied to quantum chromodynamics, the theory of strong nuclear interactions. Using lattice gauge theory to study dynamical EWSB, as I do in this dissertation, is a new and exciting application of these methods. Of particular interest is non-perturbative lattice calculation of the electroweak S parameter. Experimentally S ≈ -0.15(10), which tightly constrains dynamical EWSB. On the lattice, I extract S from the momentum-dependence of vector and axial-vector current correlators. I created and applied computer programs to calculate these correlators and analyze them to determine S. I also calculated the masses

  18. Dynamical properties of dissipative XYZ Heisenberg lattices

    Science.gov (United States)

    Rota, R.; Minganti, F.; Biella, A.; Ciuti, C.

    2018-04-01

    We study dynamical properties of dissipative XYZ Heisenberg lattices where anisotropic spin-spin coupling competes with local incoherent spin flip processes. In particular, we explore a region of the parameter space where dissipative magnetic phase transitions for the steady state have been recently predicted by mean-field theories and exact numerical methods. We investigate the asymptotic decay rate towards the steady state both in 1D (up to the thermodynamical limit) and in finite-size 2D lattices, showing that critical dynamics does not occur in 1D, but it can emerge in 2D. We also analyze the behavior of individual homodyne quantum trajectories, which reveal the nature of the transition.

  19. Lattice dynamics of γ--Ce

    International Nuclear Information System (INIS)

    Gould, T.A.

    1978-08-01

    The phonon and magnetic measurements described in the thesis produced the following significant results concerning the lattice dynamical and magnetic properties of γ-Ce. The phonon spectrum is relatively soft, which is consistent with results obtained for CeSn 3 . The L [110] and T [111] branches of the dispersion curve are anomalous. The C 11 and C 44 elastic constants are quite close in value. No discrete magnetic excitations were observed. The magnetic scattering is qualitatively similar to the results from Ce 0 . 74 Th 0 . 26 , however, GAMMA/sub Ce/ less than GAMMA/sub Ce-Th/. The various lattice dynamical and magnetic similarities among γ-Ce, CeSn 3 , and Ce 0 . 74 Th 0 . 26 are mixed valence compounds. Therefore, a complete theoretical description of the observed properties of Ce and its compounds may provide a basis for understanding a whole class of mixed valence materials

  20. Diffusion of particles over dynamically disordered lattice

    Czech Academy of Sciences Publication Activity Database

    Tarasenko, Alexander; Jastrabík, Lubomír

    2011-01-01

    Roč. 13, č. 6 (2011), s. 2300-2306 ISSN 1463-9076 R&D Projects: GA AV ČR KAN301370701; GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100522 Keywords : diffusion * Monte Carlo simulations * dynamic disordered lattice Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.573, year: 2011

  1. Lattice dynamics of sapphire (corundum). Pt. 2

    International Nuclear Information System (INIS)

    Kappus, W.

    1975-01-01

    Theoretical models of the lattice dynamics of sapphire (α - Al 2 O 3 ), based on the assumption of rigid ions, have been fitted to measured phonons at the Gamma-point of the Brillouin zone. Short range interactions were taken into account by assuming 2-body interactions between touching ions. Additional 3-body interactions could not improve the fit significantly. Calculated dispersion curves are presented and compared with inelastic neutron scattering data. A good agreement for branches along the trigonal axis can be stated. (orig.) [de

  2. Lattice dynamics and molecular dynamics simulation of complex materials

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  3. 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....

  4. Lattice dynamics and lattice thermal conductivity of thorium dicarbide

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Zongmeng [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Qiu, Wujie [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ke, Xuezhi, E-mail: xzke@phy.ecnu.edu.cn [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Zhang, Wenqing [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhu, Zhiyuan [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2014-11-15

    The elastic and thermodynamic properties of ThC{sub 2} with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C{sub 2} dimer in ThC{sub 2} is similar to that of a free standing C{sub 2} dimer. This indicates that the C{sub 2} dimer in ThC{sub 2} is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC{sub 2} was calculated by means of the Debye–Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC{sub 2} contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

  5. Lattice dynamics of α-cerium

    International Nuclear Information System (INIS)

    Smith, G.S.

    1985-01-01

    The lattice dynamics of the fcc α-phase of cerium metal was investigated using inelastic neutron scattering techniques. This phase of cerium is an example of a mixed-valent system. Various physical properties of α-Ce suggest that there may be coupling between the phonons and the f d transitions associated with the mixed valence phenomenon. These measurements of the dispersion curves provide important information about the electron-phonon interaction in this phase of cerium. These studies were not performed in the past because single crystals of α-Ce were not available. We were able to prepare a single α-Ce crystal using a high temperature, high pressure technique. The sample was of sufficient size for inelastic neutron scattering experiments, but the measurements were complicated because of the large mosaic spread (approx.7.0 0 ) of the crystal. It was possible, however, to obtain a set of dispersion curves along the [00zeta], [zeta,zeta,0], and [zeta,zeta,zeta] symmetry directions. Comparison of the dispersion curves with those of fcc γ-Ce indicate that the branches exhibit anomalous features that may be related to the mixed-valence effects

  6. Model for lattice dynamics of hexagonal close packed metals

    Energy Technology Data Exchange (ETDEWEB)

    Singh, R K [Tata Inst. of Fundamental Research, Bombay (India); Kumar, S [Meerut Coll. (India). Dept. of Physics

    1977-11-19

    A lattice dynamical model, which satisfies the requirements of translational invariance as well as the static equilibrium of hexagonal close packed lattice, has been proposed and applied to study the phonon dispersion relations in magnesium. The results revealed by this model have been claimed to be better than earlier ones.

  7. Lattice dynamics of a- Si3N4

    International Nuclear Information System (INIS)

    Schulz, P.A.B.; Silva, C.E.T.G. da

    1984-01-01

    We introduce a model for the lattice dynamics of SI 3 N 4 in its amorphous phase. This model is based on a Born hamiltonian, solved in the Bethe lattice approximation. We included the local vicinity until third nearest neighbours, building up the central cluster. (M.W.O.) [pt

  8. Lattice dynamics and thermal diffuse scattering for molecular crystals

    International Nuclear Information System (INIS)

    Kroon, P.A.

    1977-01-01

    Thermal diffuse scattering (TDS) corrections on the observed reflection intensities in the accurate determination of crystal structures by X-ray diffraction are emphasized. A lattice-dynamical model and procedure for lattice-dynamical calculations are set up. Expression for first- and second-order TDS intensity distributions are derived. A comparison with other models is made. First-order TDS corrections for naphtalene at 100 K are presented

  9. Dynamical behaviour of the coupled diffusion map lattice

    International Nuclear Information System (INIS)

    Wei Wang; Cerdeira, H.A.

    1993-10-01

    In this paper we report the dynamical study of a coupled diffusive map lattice with the coupling between the elements only through the bifurcation parameter of the mapping function. The diffusive process of the lattice from an initially random distribution state to a homogeneous one and the stable range of the diffusive homogeneous attractor are discussed. For various coupling strengths we find that there are several types of spatio-temporal structures. In addition, the evolution of the lattice into chaos is studied and a largest Lyapunov exponent is used to characterize the dynamical behaviour. (author). 22 refs, 9 figs

  10. On non local elasticity and its relation with lattice dynamics

    International Nuclear Information System (INIS)

    Idiodi, J.O.A.

    1984-11-01

    In this paper we have modelled a three-dimensional discrete lattice by a nonlocal continuum which possesses dispersive phonons. Previous efforts in the development of non-local theories appear not to have paid much attention to establishing actual contact with the nontrivial models frequently employed in lattice dynamics. As a first attempt in this direction, we present in this paper explicit results for the form of a non-local stress-tensor that describes exactly the lattice dynamical model of Gazis, Herman and Wallis. This model takes into account angular stiffness forces involving consecutive nearest neighbours forming a right angle at equilibrium. In addition, a general result for the surface eigenmodes of a semi-finite isotropic medium is derived. One of the justifications for this kind of study is the simpler approach it offers to the problems of interest in lattice dynamics. (author)

  11. 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.

  12. Topology in dynamical lattice QCD simulations

    International Nuclear Information System (INIS)

    Gruber, Florian

    2012-01-01

    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.

  13. OPTIMIZING THE DYNAMIC APERTURE FOR TRIPLE BEND ACHROMATIC LATTICES

    International Nuclear Information System (INIS)

    KRAMER, S.L.; BENGTSSON, J.

    2006-01-01

    The Triple Bend Achromatic (TBA) lattice has the potential for lower natural emittance per period than the Double Bend Achromatic (DBA) lattice for high brightness light sources. However, the DBA has been chosen for 3rd generation light sources more often due to the higher number of undulator straight section available for a comparable emittance. The TBA has considerable flexibility in linear optics tuning while maintaining this emittance advantage. We have used the tune and chromaticity flexibility of a TBA lattice to minimize the lowest order nonlinearities to implement a 3rd order achromatic tune, while maintaining a constant emittance. This frees the geometric sextupoles to counter the higher order nonlinearities. This procedure is being used to improve the nonlinear dynamics of the TBA as a proposed lattice for NSLS-II facility. The flexibility of the TBA lattice will also provide for future upgrade capabilities of the beam parameters

  14. Microscopic theory for coupled atomistic magnetization and lattice dynamics

    Science.gov (United States)

    Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

    2017-12-01

    A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for

  15. Lattice gas simulations of dynamical geometry in one dimension.

    Science.gov (United States)

    Love, Peter J; Boghosian, Bruce M; Meyer, David A

    2004-08-15

    We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible. The average size of the lattice exhibits power-law growth with exponent at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions ('rogue states') is investigated as a function of system size. The number of such 'rogue states' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented. Copyright 2004 The Royal Society

  16. Hyperon-Nulceon Scattering from Fully-Dynamical Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Silas Beane; Paulo Bedaque; Thomas Luu; Konstantinos Orginos; Elizabetta Pallante; Assumpta Parreno; Martin Savage

    2007-10-01

    We present results of the first fully-dynamical lattice QCD determination of hyperon-nucleon scattering. One s-wave phase shift was determined for n{Lambda} scattering in both spin-channels at pion masses of 350, 490, and 590 MeV, and for n{Sigma}^- scattering in both spin channels at pion masses of 490, and 590 MeV. The calculations were performed with domain-wall valence quarks on dynamical, staggered gauge configurations with a lattice spacing of b ~0.125 fm.

  17. Kink dynamics in a topological φ4 lattice

    Science.gov (United States)

    Adib, A. B.; Almeida, C. A. S.

    2001-09-01

    Recently proposed was a discretization for nonlinear Klein-Gordon field theories in which the resulting lattice preserves the topological (Bogomol'nyi) lower bound on the kink energy and, as a consequence, has no Peierls-Nabarro barrier even for large spatial discretizations (h~1.0). It was then suggested that these ``topological discrete systems'' are a natural choice for the numerical study of continuum kink dynamics. Giving particular emphasis to the φ4 theory, we numerically investigate kink-antikink scattering and breather formation in these topological lattices. Our results indicate that, even though these systems are quite accurate for studying free kinks in coarse lattices, for legitimate dynamical kink problems the accuracy is rather restricted to fine lattices (h~0.1). We suggest that this fact is related to the breaking of the Bogomol'nyi bound during the kink-antikink interaction, where the field profile loses its static property as required by the Bogomol'nyi argument. We conclude, therefore, that these lattices are not suitable for the study of more general kink dynamics, since a standard discretization is simpler and has effectively the same accuracy for such resolutions.

  18. First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

    Science.gov (United States)

    Tadano, Terumasa; Tsuneyuki, Shinji

    2018-04-01

    We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

  19. 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.

  20. Inelastic neutron scattering and lattice dynamics of minerals

    Indian Academy of Sciences (India)

    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 ...

  1. Inelastic neutron scattering and lattice dynamics of minerals

    Indian Academy of Sciences (India)

    Abstract. 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 ...

  2. Local field corrections in the lattice dynamics of chromium | Ndukwe ...

    African Journals Online (AJOL)

    This work extends the inclusion of local field corrections in the calculation of the phonon dispersion curves to the transition metal, chromium (Cr3+) using the formalism of lattice dynamics based on the transition metal model potential approach in the adiabatic and hatmonic approximations. The results obtained here have a ...

  3. Anisotropic Born-Mayer potential in lattice dynamics of Vanadium

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1988-01-01

    A microscopic theory of the lattice dynamics of the transition metal vanadium is developed based on the Animalu's transition metal model potential (TMMP). The Born-Mayer potential associated with the distribution of the transition metal d-electrons is treated as anisotropic. Good agreement with experimental phonon dispersion curves longitudinal branches in the [111] direction

  4. A new simulation algorithm for lattice QCD with dynamical quarks

    CERN Document Server

    Bunk, B.; Jegerlehner, B.; Luscher, M.; Simma, H.; Sommer, R.; Bunk, B; Jansen, K; Jegerlehner, B; Luscher, M; Simma, H

    1994-01-01

    A previously introduced multi-boson technique for the simulation of QCD with dynamical quarks is described and some results of first test runs on a 6^3\\times12 lattice with Wilson quarks and gauge group SU(2) are reported.

  5. Nonlinear dynamics of ultracold gases in double-well lattices

    International Nuclear Information System (INIS)

    Yukalov, V I; Yukalova, E P

    2009-01-01

    An ultracold gas is considered, loaded into a lattice, each site of which is formed by a double-well potential. Initial conditions, after the loading, correspond to a nonequilibrium state. The nonlinear dynamics of the system, starting with a nonequilibrium state, is analysed in the local-field approximation. The importance of taking into account attenuation, caused by particle collisions, is emphasized. The presence of this attenuation dramatically influences the system dynamics

  6. Lattice dynamical appraisal of the anisotropic Debye-Waller factors in graphite lattice

    International Nuclear Information System (INIS)

    Haridasan, T.M.; Sathyamurthy, G.

    1989-12-01

    The Debye-Waller factors in graphite for the atomic motions within the basal plane and also across the basal planes have been calculated using the various lattice dynamical models available to date and a critical comparison is made with the existing experimental data from X ray and neutron scattering studies. The present study reveals the need for further investigation on the nature of atomic motion across the basal planes. (author). 15 refs, 1 tab

  7. Lattice dynamics of femtosecond laser-excited antimony

    Energy Technology Data Exchange (ETDEWEB)

    Abdel-Fattah, Mahmoud Hanafy [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Bugayev, Aleksey [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Elsayed-Ali, Hani E., E-mail: helsayed@odu.edu [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States)

    2016-07-01

    Ultrafast electron diffraction is used to probe the lattice dynamics of femtosecond laser-excited antimony thin film. The temporal hierarchies of the intensity and position of diffraction orders are monitored. The femtosecond laser excitation of antimony film was found to lead to initial compression after the laser pulse, which gives way to tension vibrating at new equilibrium displacement. A damped harmonic oscillator model, in which the hot electron-blast force contributes to the driving force of oscillations in lattice spacing, is used to interpret the data. The electron–phonon energy-exchange rate and the electronic Grüneisen parameter were obtained.

  8. Dynamics of an impurity in a one-dimensional lattice

    International Nuclear Information System (INIS)

    Massel, F; Kantian, A; Giamarchi, T; Daley, A J; Törmä, P

    2013-01-01

    We study the non-equilibrium dynamics of an impurity in a harmonic trap that is kicked with a well-defined quasi-momentum, and interacts with a bath of free fermions or interacting bosons in a one-dimensional lattice configuration. Using numerical and analytical techniques we investigate the full dynamics beyond linear response, which allows us to quantitatively characterize states of the impurity in the bath for different parameter regimes. These vary from a tightly bound molecular state in a strongly interacting limit to a polaron (dressed impurity) and a free particle for weak interactions, with composite behaviour in the intermediate regime. These dynamics and different parameter regimes should be readily realizable in systems of cold atoms in optical lattices. (paper)

  9. A lattice with no transition and large dynamic aperture

    International Nuclear Information System (INIS)

    Guignard, G.

    1989-01-01

    In the case of a one-ring high-energy scheme for an advanced hadron facility, beam losses can be reduced if the ring lattice accomodates the beam from injection to maximum energy without crossing the transition. Since there is no synchrotron booster in such a scheme and the injection energy is relatively low, this requirement implies a negative compaction factor and an imaginary transition energy. This can be achieved by making the horizontal dispersion negative in some regions of the arcs so that the average value taken in the dipoles is globally also negative. Such a modulation of the dispersion may result in an increasing difficulty to obtain a large enough dynamic aperture in the presence of sextupoles. A careful optimization is therefore necessary and the possibility of modifying the linear lattice in order to include the requirements associated with chromaticity adjustments has to be studied. This paper summarizes the work done along this line and based on previous searches for a race track lattice that can be used in a hadron facility main ring. It describes an alternative lattice design, which tends to minimize the effects of the nonlinear aberrations introduced by sextupoles and to achieve a large dynamic aperture, keeping the betatron amplitudes as low as possible. 7 refs., 6 figs., 1 tab

  10. Dynamical Aperture Control in Accelerator Lattices With Multipole Potentials

    CERN Document Server

    Morozov, I

    2017-01-01

    We develop tools for symbolic representation of a non-linear accelerator model and analytical methods for description of non-linear dynamics. Information relevant to the dynamic aperture (DA) is then obtained from this model and can be used for indirect DA control or as a complement to direct numerical optimization. We apply two analytical methods and use multipole magnets to satisfy derived analytical constraints. The accelerator model is represented as a product of unperturbed and perturbed exponential operators with the exponent of the perturbed operator given as a power series in the perturbation parameter. Normal forms can be applied to this representation and the lattice parameters are used to control the normal form Hamiltonian and normal form transformation. Hamiltonian control is used to compute a control term or controlled operator. Lattice parameters are then fitted to satisfy the imposed control constraints. Theoretical results, as well as illustrative examples, are presented.

  11. Lattice fluid dynamics from perfect discretizations of continuum flows

    International Nuclear Information System (INIS)

    Katz, E.; Wiese, U.

    1998-01-01

    We use renormalization group methods to derive equations of motion for large scale variables in fluid dynamics. The large scale variables are averages of the underlying continuum variables over cubic volumes and naturally exist on a lattice. The resulting lattice dynamics represents a perfect discretization of continuum physics, i.e., grid artifacts are completely eliminated. Perfect equations of motion are derived for static, slow flows of incompressible, viscous fluids. For Hagen-Poiseuille flow in a channel with a square cross section the equations reduce to a perfect discretization of the Poisson equation for the velocity field with Dirichlet boundary conditions. The perfect large scale Poisson equation is used in a numerical simulation and is shown to represent the continuum flow exactly. For nonsquare cross sections one can use a numerical iterative procedure to derive flow equations that are approximately perfect. copyright 1998 The American Physical Society

  12. Femtosecond visualization of lattice dynamics in shock-compressed matter.

    Science.gov (United States)

    Milathianaki, D; Boutet, S; Williams, G J; Higginbotham, A; Ratner, D; Gleason, A E; Messerschmidt, M; Seibert, M M; Swift, D C; Hering, P; Robinson, J; White, W E; Wark, J S

    2013-10-11

    The ultrafast evolution of microstructure is key to understanding high-pressure and strain-rate phenomena. However, the visualization of lattice dynamics at scales commensurate with those of atomistic simulations has been challenging. Here, we report femtosecond x-ray diffraction measurements unveiling the response of copper to laser shock-compression at peak normal elastic stresses of ~73 gigapascals (GPa) and strain rates of 10(9) per second. We capture the evolution of the lattice from a one-dimensional (1D) elastic to a 3D plastically relaxed state within a few tens of picoseconds, after reaching shear stresses of 18 GPa. Our in situ high-precision measurement of material strength at spatial (<1 micrometer) and temporal (<50 picoseconds) scales provides a direct comparison with multimillion-atom molecular dynamics simulations.

  13. 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.

  14. Slow dynamics in translation-invariant quantum lattice models

    Science.gov (United States)

    Michailidis, Alexios A.; Žnidarič, Marko; Medvedyeva, Mariya; Abanin, Dmitry A.; Prosen, Tomaž; Papić, Z.

    2018-03-01

    Many-body quantum systems typically display fast dynamics and ballistic spreading of information. Here we address the open problem of how slow the dynamics can be after a generic breaking of integrability by local interactions. We develop a method based on degenerate perturbation theory that reveals slow dynamical regimes and delocalization processes in general translation invariant models, along with accurate estimates of their delocalization time scales. Our results shed light on the fundamental questions of the robustness of quantum integrable systems and the possibility of many-body localization without disorder. As an example, we construct a large class of one-dimensional lattice models where, despite the absence of asymptotic localization, the transient dynamics is exceptionally slow, i.e., the dynamics is indistinguishable from that of many-body localized systems for the system sizes and time scales accessible in experiments and numerical simulations.

  15. Topological dynamics of gyroscopic and Floquet lattices from Newton's laws

    Science.gov (United States)

    Lee, Ching Hua; Li, Guangjie; Jin, Guliuxin; Liu, Yuhan; Zhang, Xiao

    2018-02-01

    Despite intense interest in realizing topological phases across a variety of electronic, photonic, and mechanical platforms, the detailed microscopic origin of topological behavior often remains elusive. To bridge this conceptual gap, we show how hallmarks of topological modes—boundary localization and chirality—emerge from Newton's laws in mechanical topological systems. We first construct a gyroscopic lattice with analytically solvable edge modes, and show how the Lorentz and spring restoring forces conspire to support very robust "dangling bond" boundary modes. The chirality and locality of these modes intuitively emerges from microscopic balancing of restoring forces and cyclotron tendencies. Next, we introduce the highlight of this work, an experimentally realistic mechanical nonequilibrium (Floquet) Chern lattice driven by ac electromagnets. Through appropriate synchronization of the ac driving protocol, the Floquet lattice is "pushed around" by a rotating potential analogous to an object washed ashore by water waves. Besides hosting "dangling bond" chiral modes analogous to the gyroscopic boundary modes, our Floquet Chern lattice also supports peculiar half-period chiral modes with no static analog, i.e., analogs of anomalous Floquet Chern insulators edge modes. With key parameters controlled electronically, our setup has the advantage of being dynamically tunable for applications involving arbitrary Floquet modulations. The physical intuition gleaned from our two prototypical topological systems is applicable not just to arbitrarily complicated mechanical systems, but also photonic and electrical topological setups.

  16. 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.)

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

    International Nuclear Information System (INIS)

    Athenodorou, Andreas; Sommer, Rainer

    2011-10-01

    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 υ, 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.)

  18. Lattice gas simulations of dynamical geometry in two dimensions.

    Science.gov (United States)

    Klales, Anna; Cianci, Donato; Needell, Zachary; Meyer, David A; Love, Peter J

    2010-10-01

    We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one dimension. We expand upon a variation of the two-dimensional flat space Frisch-Hasslacher-Pomeau (FHP) model created by Frisch [Phys. Rev. Lett. 56, 1505 (1986)] and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]. We define a hydrodynamic lattice gas model on an arbitrary triangulation whose flat space limit is the FHP model. Rules that change the geometry are constructed using the Pachner moves, which alter the triangulation but not the topology. We present results on the growth of the number of triangles as a function of time. Simulations show that the number of triangles grows with time as t(1/3), in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations.

  19. Simulation of plume dynamics by the Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2017-09-01

    The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.

  20. The dynamics of the Frustrated Ising Lattice Gas

    International Nuclear Information System (INIS)

    Arenzon, J.J.; Stariolo, D.A.; Ricci-Tersenghi, F.

    2000-04-01

    The dynamical properties of a three dimensional model glass, the Frustrated Ising Lattice Gas (FILG) are studied by Monte Carlo simulations. We present results of compression experiments, where the chemical potential is either slowly or abruptly changed, as well as simulations at constant density. One-time quantities like density and two-times ones as correlations, responses and mean square displacements are measured, and the departure from equilibrium clearly characterized. The aging scenario, particularly in the case of the density autocorrelations, is reminiscent of spin glass phenomenology with violations of the fluctuation-dissipation theorem, typical of systems with one replica symmetry breaking. The FILG, as a valid on-lattice model of structural glasses, can be described with tools developed in spin glass theory and, being a finite dimensional model, can open the way for a systematic study of activated processes in glasses. (author)

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

    International Nuclear Information System (INIS)

    Goeckeler, M.; Haegler, P.; Horsley, R.

    2007-09-01

    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 f =2, non-perturbatively O(a)-improved Wilson fermions at pion masses as low as 350 MeV. (orig.)

  2. 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.)

  3. Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods

    Energy Technology Data Exchange (ETDEWEB)

    Chernatynskiy, Aleksandr [Univ. of Florida, Gainesville, FL (United States); Turney, Joseph E. [Carnegie Mellon Univ., Pittsburgh, PA (United States); McGaughey, Alan J. H. [Carnegie Mellon Univ., Pittsburgh, PA (United States); Amon, Christina H. [Univ. of Toronto, ON (Canada); Phillpot, Simon R. [Univ. of Florida, Gainesville, FL (United States)

    2011-07-22

    Phonon properties predicted from lattice dynamics calculations and the Boltzmann Transport Equation (BTE) are used to elucidate the thermal-transport properties of ionic materials. It is found that a rigorous treatment of the Coulombic interactions within the harmonic analysis is needed for the analysis of the phonon structure of the solid, while a short-range approximation is sufficient for the third-order force constants. The effects on the thermal conductivity of the relaxation time approximation, the classical approximation to the phonon statistics, the direct summation method for the electrostatic interactions, and the quasi-harmonic approximation to lattice dynamics are quantified. Quantitative agreement is found between predictions from molecular dynamics simulations (a method valid at temperatures above the Debye temperature) and the BTE result within quasi-harmonic approximation over a wide temperature range.

  4. Finite size effects in lattice QCD with dynamical Wilson fermions

    Energy Technology Data Exchange (ETDEWEB)

    Orth, B.

    2004-06-01

    Due to limited computing resources choosing the parameters for a full lattice QCD simulation always amounts to a compromise between the competing objectives of a lattice spacing as small, quarks as light, and a volume as large as possible. Aiming at pushing unquenched simulations with the standard Wilson action towards the computationally expensive regime of small quark masses, the GRAL project addresses the question whether computing time can be saved by sticking to lattices with rather modest numbers of grid sites and extrapolating the finite-volume results to the infinite volume (prior to the usual chiral and continuum extrapolations). In this context we investigate in this work finite-size effects in simulated light hadron masses. Understanding their systematic volume dependence may not only help saving computer time in light quark simulations with the Wilson action, but also guide future simulations with dynamical chiral fermions which for a foreseeable time will be restricted to rather small lattices. We analyze data from hybrid Monte Carlo simulations with the N{sub f} = 2 Wilson action at two values of the coupling parameter, {beta} = 5.6 (lattice spacing {alpha} {approx} 0.08 fm) and {beta} = 5.32144 ({alpha} {approx} 0.13 fm). The larger {beta} corresponds to the coupling used previously by SESAM/T{chi}L. The considered hopping parameters {kappa} = 0.1575, 0.158 (at the larger {beta}) and {kappa} = 0.1665 (at the smaller {beta}) correspond to quark masses of 85, 50 and 36% of the strange quark mass, respectively. At each quark mass we study at least three different lattice extents in the range from L = 10 to L = 24 (0.85-2.04 fm). Estimates of autocorrelation times in the stochastic updating process and of the computational cost of every run are given. For each simulated sea quark mass we calculate quark propagators and hadronic correlation functions in order to extract the pion, rho and nucleon masses as well as the pion decay constant and the quark mass

  5. Moessbauer effect in lattice dynamics. Experimental techniques and applications

    International Nuclear Information System (INIS)

    Chen, Yi-Long; Yang, De-Ping

    2007-01-01

    This up-to-date review closes an important gap in the existing literature by providing a comprehensive description of the applications of Moessbauer effect in lattice dynamics, along with a collection of applications in metals, alloys, amorphous solids, molecular crystals, thin films, and nanocrystals. It is the first book to systematically compare Moessbauer spectroscopy using synchrotron radiation to conventional Moessbauer spectroscopy, discussing in detail its advantages and capabilities, backed by the latest theoretical developments and experimental examples. Intended as a self-contained volume that may be used as a complete reference or textbook, 'Moessbauer Effect in Lattice Dynamics' adopts new pedagogical approaches with several non-traditional and refreshing theoretical expositions, while all quantitative relations are derived with the necessary details so as to be easily followed by the reader. Two entire chapters are devoted to the study of the dynamics of impurity atoms in solids, while a thorough description of the Mannheim model as a theoretical method is presented and its predictions compared to experimental results. Finally, an in-depth analysis of absorption of Moessbauer radiation is presented, based on recent research by one of the authors, resulting in an exact expression of fractional absorption and a method to determine the optimal thickness of an absorber. Supplemented by elaborate appendices containing constants and parameters. (orig.)

  6. Lattice dynamics of impurity clusters : application to pairs

    International Nuclear Information System (INIS)

    Chandralekha Devi, N.; Behera, S.N.

    1979-01-01

    A general solution is obtained for the lattice dynamics of a cluster of n-impurity atoms using the double-time Green's function formalism. The cluster is characterized by n-mass defect and m-force constant change parameters. It is shown that this general solution for the Green's function for the n-impurity cluster can also be expressed in terms of the Green's function for the (n-1)-impurity cluster. As an application, the cluster impurity modes for a pair are calculated using the Debye model for the host lattice dynamics. The splitting of the high frequency local modes and nearly zero frequency resonant modes due to pairs show an oscillatory behaviour on varying the distance of separation between the two impurity atoms. These oscillations are most prominent for two similar impurities and get damped for two dissimilar impurities or if one of the impurities produces a force constant change. The predictions of the calculation provide qualitative explanation of the data obtained from the infrared measurements of the resonant modes in mixed crystal system of KBrsub(1-c)Clsub(c):Lisup(+) and KBrsub(1-c)Isub(c):Lisup(+). (author)

  7. Group theoretic reduction of Laplacian dynamical problems on fractal lattices

    International Nuclear Information System (INIS)

    Schwalm, W.A.; Schwalm, M.K.; Giona, M.

    1997-01-01

    Discrete forms of the Schroedinger equation, the diffusion equation, the linearized Landau-Ginzburg equation, and discrete models for vibrations and spin dynamics belong to a class of Laplacian-based finite difference models. Real-space renormalization of such models on finitely ramified regular fractals is known to give exact recursion relations. It is shown that these recursions commute with Lie groups representing continuous symmetries of the discrete models. Each such symmetry reduces the order of the renormalization recursions by one, resulting in a system of recursions with one fewer variable. Group trajectories are obtained from inverse images of fixed and invariant sets of the recursions. A subset of the Laplacian finite difference models can be mapped by change of boundary conditions and time dependence to a diffusion problem with closed boundaries. In such cases conservation of mass simplifies the group flow and obtaining the groups becomes easier. To illustrate this, the renormalization recursions for Green functions on four standard examples are decoupled. The examples are (1) the linear chain, (2) an anisotropic version of Dhar close-quote s 3-simplex, similar to a model dealt with by Hood and Southern, (3) the fourfold coordinated Sierpiacute nski lattice of Rammal and of Domany et al., and (4) a form of the Vicsek lattice. Prospects for applying the group theoretic method to more general dynamical systems are discussed. copyright 1997 The American Physical Society

  8. Dynamical Disentangling and Cooling of Atoms in Bilayer Optical Lattices

    Science.gov (United States)

    Kantian, A.; Langer, S.; Daley, A. J.

    2018-02-01

    We show how experimentally available bilayer lattice systems can be used to prepare quantum many-body states with exceptionally low entropy in one layer, by dynamically disentangling the two layers. This disentangling operation moves one layer—subsystem A —into a regime where excitations in A develop a single-particle gap. As a result, this operation maps directly to cooling for subsystem A , with entropy being shuttled to the other layer. For both bosonic and fermionic atoms, we study the corresponding dynamics showing that disentangling can be realized cleanly in ongoing experiments. The corresponding entanglement entropies are directly measurable with quantum gas microscopes, and, as a tool for producing lower-entropy states, this technique opens a range of applications beginning with simplifying production of magnetically ordered states of bosons and fermions.

  9. Lattice of optical islets: a novel treatment modality in photomedicine

    International Nuclear Information System (INIS)

    Altshuler, Gregory; Smirnov, Mikhail; Yaroslavsky, Ilya

    2005-01-01

    A majority of photothermal applications of laser and non-laser light sources in medicine (in particular, in dermatology) are based on the paradigm of (extended) selective photothermolysis. However, realization of this principle in its strict form may not always be possible and/or practical. Spatial (or geometric) selectivity (as opposed to wavelength and temporal selectivity) can provide an alternative approach delivering effective and safe treatment techniques. A method of creating a lattice of localized areas of light-tissue interaction (optical islets) is an example of this 'spatially confined' approach. The lattice of optical islets can be formed using a variety of energy sources and delivery optics, including application of lenslet arrays, phase masks and matrices of exogenous chromophores. Using a state-of-the-art theory of optical and thermal light-tissue interactions and a comprehensive computer model of skin, we have conducted a theoretical and numerical analysis of the process of formation of such a lattice in human tissue. Effects of the wavelength, beam geometry, pulsewidth and physical properties of tissues have been considered. Conditions for obtaining optical, thermal and damage islet lattices in the human skin without inducing adverse side effects (e.g. bulk damage) have been established

  10. Anisotropic square lattice Potts ferromagnet: renormalization group treatment

    International Nuclear Information System (INIS)

    Oliveira, P.M.C. de; Tsallis, C.

    1981-01-01

    The choice of a convenient self-dual cell within a real space renormalization group framework enables a satisfactory treatment of the anisotropic square lattice q-state Potts ferromagnet criticality. The exact critical frontier and dimensionality crossover exponent PHI as well as the expected universality behaviour (renormalization flow sense) are recovered for any linear scaling factor b and all values of q(q - [pt

  11. Lattice dynamics of α boron and of boron carbide

    International Nuclear Information System (INIS)

    Vast, N.

    1999-01-01

    The atomic structure and the lattice dynamics of α boron and of B 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 α 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 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)

  12. Cooperative Dynamics in Lattice-Embedded Scale-Free Networks

    International Nuclear Information System (INIS)

    Shang Lihui; Zhang Mingji; Yang Yanqing

    2009-01-01

    We investigate cooperative behaviors of lattice-embedded scale-free networking agents in the prisoner's dilemma game model by employing two initial strategy distribution mechanisms, which are specific distribution to the most connected sites (hubs) and random distribution. Our study indicates that the game dynamics crucially depends on the underlying spatial network structure with different strategy distribution mechanism. The cooperators' specific distribution contributes to an enhanced level of cooperation in the system compared with random one, and cooperation is robust to cooperators' specific distribution but fragile to defectors' specific distribution. Especially, unlike the specific case, increasing heterogeneity of network does not always favor the emergence of cooperation under random mechanism. Furthermore, we study the geographical effects and find that the graphically constrained network structure tends to improve the evolution of cooperation in random case and in specific one for a large temptation to defect.

  13. Structure and lattice dynamics in non-centrosymmetric borates

    International Nuclear Information System (INIS)

    Stein, W.D.R.

    2007-01-01

    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 3 O 6 ). The structure of the tetraborates MB 4 O 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 directions the dispersion

  14. Molecular dynamics simulation of electron trapping in the sapphire lattice

    International Nuclear Information System (INIS)

    Rambaut, C.; Oh, K.H.; Fayeulle, S.; Kohanoff, J.

    1995-10-01

    Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge mode. Dynamical aspects are studied here by performing Molecular Dynamics simulations. We show that an excess electron introduced into the sapphire lattice (α -Al 2 O 3 ) can be trapped only at a limited number of sites. The energy gained by allowing the electron to localize in these sites is of the order of 4-5 eV, in good agreement with the results of the space charge model. Displacements of the neighboring ions due to the implanted charge are shown to be localized in a small region of about 5 A. Detrapping is observed at 250 K. The ionic displacements turn out to play an important role in modifying the potential landscape by lowering, in a dynamical way, the barriers that cause localization at low temperature. (author). 18 refs, 7 figs, 2 tabs

  15. Dynamic Aperture Improvement of PEP-II Lattices Using Resonance Basis Lie Generators

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yiton T

    2003-08-11

    To simplify the engineering efforts of implementing the PEP-II lattices, many modifications have been made to these lattices since the conceptual design report. During the development and evolution of the lattices, changes in a lattice would often result in a significant reduction in the dynamic aperture. At such times, we often relied on a non-linear analysis using the one-turn resonance basis Lie generator to identify the cause of the degradation. In this paper, we will present such examples to facilitate the usage of map for diagnosing the problems in lattice design.

  16. Valence force fields and the lattice dynamics of beryllium oxide

    International Nuclear Information System (INIS)

    Ramani, R.; Mani, K.K.; Singh, R.P.

    1976-01-01

    The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics

  17. Dynamic structure factor for liquid He4 and quantum lattice model

    International Nuclear Information System (INIS)

    Lee, M.H.

    1975-01-01

    It has been realized for some time now that the quantum lattice model (or the anisotropic Heisenberg antiferromagnetic model) is a useful model for studying the properties of quantum liquids especially near the lambda transition. The static critical values calculated from the quantum lattice model are in good agreement with the observed values. Furthermore, it was shown recently that there are collective modes in the quantum lattice model which are equivalent to the plasmons. Hence, it would seem to be interesting to study the dynamic structure factor for the quantum lattice model and to make a comparison with experiment. Work on the dynamic structure factor is reported here. (Auth.)

  18. Improved real-time dynamics from imaginary frequency lattice simulations

    Directory of Open Access Journals (Sweden)

    Pawlowski Jan M.

    2018-01-01

    Full Text Available The computation of real-time properties, such as transport coefficients or bound state spectra of strongly interacting quantum fields in thermal equilibrium is a pressing matter. Since the sign problem prevents a direct evaluation of these quantities, lattice data needs to be analytically continued from the Euclidean domain of the simulation to Minkowski time, in general an ill-posed inverse problem. Here we report on a novel approach to improve the determination of real-time information in the form of spectral functions by setting up a simulation prescription in imaginary frequencies. By carefully distinguishing between initial conditions and quantum dynamics one obtains access to correlation functions also outside the conventional Matsubara frequencies. In particular the range between ω0 and ω1 = 2πT, which is most relevant for the inverse problem may be more highly resolved. In combination with the fact that in imaginary frequencies the kernel of the inverse problem is not an exponential but only a rational function we observe significant improvements in the reconstruction of spectral functions, demonstrated in a simple 0+1 dimensional scalar field theory toy model.

  19. 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.)

  20. Improved real-time dynamics from imaginary frequency lattice simulations

    Science.gov (United States)

    Pawlowski, Jan M.; Rothkopf, Alexander

    2018-03-01

    The computation of real-time properties, such as transport coefficients or bound state spectra of strongly interacting quantum fields in thermal equilibrium is a pressing matter. Since the sign problem prevents a direct evaluation of these quantities, lattice data needs to be analytically continued from the Euclidean domain of the simulation to Minkowski time, in general an ill-posed inverse problem. Here we report on a novel approach to improve the determination of real-time information in the form of spectral functions by setting up a simulation prescription in imaginary frequencies. By carefully distinguishing between initial conditions and quantum dynamics one obtains access to correlation functions also outside the conventional Matsubara frequencies. In particular the range between ω0 and ω1 = 2πT, which is most relevant for the inverse problem may be more highly resolved. In combination with the fact that in imaginary frequencies the kernel of the inverse problem is not an exponential but only a rational function we observe significant improvements in the reconstruction of spectral functions, demonstrated in a simple 0+1 dimensional scalar field theory toy model.

  1. Lattice dynamics of a crystal with a molecular impurity

    International Nuclear Information System (INIS)

    Sahoo, D.; Venkataraman, G.

    1975-01-01

    The dynamics of a crystal containing a molecular impurity is discussed with allowance for the effects of internal vibrations of the molecule. Cartesian coordinates are used to describe internal vibrations, angular oscillations and centre of mass translations of the impurity, and the displacement of atoms of the host lattice. Next the Hamiltonian is set up and the equations of motion derived. In this process, use is made of Dirac brackets when dealing with vibrational coordinates (of the molecule) which have redundancy and constraints. A method of solution of the normal modes of the system is indicated by using the defect space matrixpartitioning technique. The special case of a rigid molecular impurity is then discussed along with the relevance of the present formalism in the interpretation of a recent neutron scattering experiment. It is also shown how the results of crystal-field approximation model and those of the molecular model approximation are obtained as further special cases of the present formalism. A comparison of the present work with those of others has been made. (author)

  2. Dynamic hysteresis behaviors in the kinetic Ising system on triangular lattice

    Science.gov (United States)

    Kantar, Ersin; Ertaş, Mehmet

    2018-04-01

    We studied dynamic hysteresis behaviors of the spin-1 Blume-Capel (BC) model in a triangular lattice by means of the effective-field theory (EFT) with correlations and using Glauber-type stochastic dynamics. The effects of the exchange interaction (J), crystal field (D), temperature (T) and oscillating frequency (w) on the hysteresis behaviors of the BC model in a triangular lattice are investigated in detail. Results are compared with some other dynamic studies and quantitatively good agreement is found.

  3. Probing the dynamic response of antivortex, interstitial and trapped vortex lattices on magnetic periodic pinning potentials

    International Nuclear Information System (INIS)

    Gomez, A; Gonzalez, E M; Vicent, J L; Gilbert, D A; Liu Kai; Milošević, M V

    2013-01-01

    The dynamics of the pinned vortex, antivortex and interstitial vortex have been studied in superconducting/magnetic hybrids consisting of arrays of Co/Pd multilayer nanodots embedded in Nb films. The magnetic nanodots show out-of-plane magnetization at the remanent state. This magnetic state allows for superconducting vortex lattices of different types in an applied homogeneous magnetic field. We experimentally and theoretically show three such lattices: (i) a lattice containing only antivortices; (ii) a vortex lattice entirely pinned on the dots; and (iii) a vortex lattice with pinned and interstitial vortices. Between the flux creep (low vortex velocity) and the free flux flow (high vortex velocity) regimes the interaction between the magnetic array and the vortex lattice governs the vortex dynamics, which in turn enables distinguishing experimentally the type of vortex lattice which governs the dissipation. We show that the vortex lattice with interstitial vortices has the highest onset velocity where the lattice becomes ordered, whereas the pinned vortex lattice has the smallest onset velocity. Further, for this system, we directly estimate that the external force needed to depin vortices is 60% larger than the one needed to depin antivortices; therefore we are able to decouple the antivortex–vortex motion. (paper)

  4. Transmission-lattice based geometric phase analysis for evaluating the dynamic deformation of a liquid surface.

    Science.gov (United States)

    Shi, Wenxiong; Huang, Xianfu; Liu, Zhanwei

    2014-05-05

    Quantitatively measuring a dynamic liquid surface often presents a challenge due to high transparency, fluidity and specular reflection. Here, a novel Transmission-Lattice based Geometric Phase Analysis (TLGPA) method is introduced. In this method, a special lattice is placed underneath a liquid to be tested and, when viewed from above, the phase of the transmission-lattice image is modulated by the deformation of the liquid surface. Combining this with multi-directional Newton iteration algorithms, the dynamic deformation field of the liquid surface can be calculated from the phase variation of a series of transmission-lattice images captured at different moments. The developed method has the advantage of strong self-adaption ability to initial lattice rotational errors and this is discussed in detail. Dynamic 3D ripples formation and propagation was investigated and the results obtained demonstrated the feasibility of the method.

  5. Structures and Dynamics of Two-Dimensional Dust Lattices with and without Coulomb Molecules in Plasmas

    International Nuclear Information System (INIS)

    Huang Feng; Wang Xue-Jin; Liu Yan-Hong; Ye Mao-Fu; Wang Long

    2010-01-01

    Structures and dynamics of two-dimensional dust lattices with and without Coulomb molecules in plasmas are investigated. The experimental results show that the lattices have the crystal-like hexagonal structures, i.e. most particles have six nearest-neighboring particles. However, the lattice points can be occupied by the individual particles or by a pair of particles called Coulomb molecules. The pair correlation function is used to compare the structures between the lattices with or without the Coulomb molecules. In the experiments, the Coulomb molecules can also decompose and recombine with another individual particle to form a new molecule. (physics of gases, plasmas, and electric discharges)

  6. Spin-lattice dynamics simulation of external field effect on magnetic order of ferromagnetic iron

    Directory of Open Access Journals (Sweden)

    C. P. Chui

    2014-03-01

    Full Text Available Modeling of field-induced magnetization in ferromagnetic materials has been an active topic in the last dozen years, yet a dynamic treatment of distance-dependent exchange integral has been lacking. In view of that, we employ spin-lattice dynamics (SLD simulations to study the external field effect on magnetic order of ferromagnetic iron. Our results show that an external field can increase the inflection point of the temperature. Also the model provides a better description of the effect of spin correlation in response to an external field than the mean-field theory. An external field has a more prominent effect on the long range magnetic order than on the short range counterpart. Furthermore, an external field allows the magnon dispersion curves and the uniform precession modes to exhibit magnetic order variation from their temperature dependence.

  7. Evolving Lattices for Analyzing Behavioral Dynamics of Characters in Literary Text

    Directory of Open Access Journals (Sweden)

    Eugene S Kitamura

    2011-10-01

    Full Text Available This paper is about an application of rough set derived lattices in order to analyze the dynamics of literary text. Due to the double approximation nature of rough set theory, a pseudo-closure obtained from two different equivalence relations allows us to form arbitrary lattices. Moreover, such double approximations with different equivalence relations permit us to obtain lattice fixed points based on two interpretations. The two interpretations used for literary text analysis are subjects and their attributes. The attributes chosen for this application are verbs. The progression of a story is defined by the sequence of verbs (or event occurrences. By fixing a window size and sliding the window down the story steps, we obtain a lattice representing the relationship between subjects and their attributes within that window frame. The resulting lattice provides information such as complementarity (lattice complement existence rate and distributivity (lattice complement possession rate. These measurements depend on the overlap and the lack of overlap among the attributes of characters. As the story develops and new character and attributes are provided as the source of lattices, one can observe its evolution. In fact, a dramatic change in the behavior dynamics in a scene is reflected in the particular shifts in the character-attribute relationship. This method lets us quantify the developments of character behavioral dynamics in a story.

  8. 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.

  9. Microcanonical and hybrid simulations of lattice quantum chromodynamics with dynamical fermions

    International Nuclear Information System (INIS)

    Sinclair, D.K.

    1986-10-01

    Lattice QCD is simulated using Microcanonical and Hybrid (Micro-canonical/Langevin) methods to facilitate the inclusion of dynamical fermions (quarks). We report on simulations with 4 flavors of light dynamical quarks on a 10 3 x 6 lattice to study the finite temperature deconfinement/chiral transition which should be observable in relativistic heavy ion collisions, as a function of quark mass. A first order transition is observed at large mass, weakens at intermediate mass and strengthens for very small quark mass

  10. Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

    International Nuclear Information System (INIS)

    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 solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

  11. Temperature Dependence of Lattice Dynamics of Lithium 7

    DEFF Research Database (Denmark)

    Beg, M. M.; Nielsen, Mourits

    1976-01-01

    10% smaller than those at 100 K. Temperature dependences of selected phonons have been studied from 110 K to near the melting point. The energy shifts and phonon linewidths have been evaluated at 293, 383, and 424 K by comparing the widths and energies to those measured at 110 K. The lattice...

  12. Dynamic separation of electron excitation and lattice heating during the photoinduced melting of the periodic lattice distortion in 2H-TaSe2

    NARCIS (Netherlands)

    Zhu, Pengfei; Cao, J.; Zhu, Y.; Geck, J.; Hidaka, Y.; Pjerov, S.; Ritschel, T.; Berger, H.; Shen, Y.; Tobey, R.; Hill, J. P.; Wang, X. J.

    2013-01-01

    The photoinduced structural dynamics in 2H-TaSe2 in the charge-density wave (CDW) state is investigated using MeV ultrafast electron diffraction. By simultaneously tracking both the melting of the periodic lattice distortion (PLD) associated with the CDW and the lattice heating, following an

  13. Scalar meson in dynamical and partially quenched two-flavor QCD: Lattice results and chiral loops

    International Nuclear Information System (INIS)

    Prelovsek, S.; Dawson, C.; Izubuchi, T.; Orginos, K.; Soni, A.

    2004-01-01

    This is an exploratory study of the lightest nonsinglet scalar qq state on the lattice with two dynamical quarks. Domain wall fermions are used for both sea and valence quarks on a 16 3 x32 lattice with an inverse lattice spacing of 1.7 GeV. We extract the scalar meson mass 1.58±0.34 GeV from the exponential time dependence of the dynamical correlators with m val =m sea and N f =2. Since this statistical error bar from dynamical correlators is rather large, we analyze also the partially quenched lattice correlators with m val ≠m sea . They are positive for m val ≥m sea and negative for m val sea . In order to understand this striking effect of partial quenching, we derive the scalar correlator within the partially quenched chiral perturbation theory (ChPT) and find it describes lattice correlators well. The leading unphysical contribution in partially quenched ChPT comes from the exchange of the two pseudoscalar fields and is also positive for m val ≥m sea and negative for m val sea at large t. After the subtraction of this unphysical contribution from the partially quenched lattice correlators, the correlators are positive and exponentially falling. The resulting scalar meson mass 1.51±0.19 GeV from the partially quenched correlators is consistent with the dynamical result and has an appreciably smaller error bar

  14. Emergent dynamic structures and statistical law in spherical lattice gas automata

    Science.gov (United States)

    Yao, Zhenwei

    2017-12-01

    Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

  15. Emergent dynamic structures and statistical law in spherical lattice gas automata.

    Science.gov (United States)

    Yao, Zhenwei

    2017-12-01

    Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

  16. Dynamic aperture and performance of the SSC low energy booster lattice

    International Nuclear Information System (INIS)

    Pilat, F.; Bourianoff, G.; Cole, B.; Talman, R.; York, R.

    1991-05-01

    A systematic study of lattice designs proposed for the SSC Low Energy Booster has been performed, where the dynamic behavior of high transition gamma lattices is compared with that of a simpler FODO- like machine. After optimization of the transverse tunes, the dynamic aperture is determined by tracking the chromaticity corrected, ''ideal'' lattices, where the only sources on nonlinearity are the chromaticity sextupoles. The robustness of the lattices against misalignment, systematic and random errors is then evaluated and error compensation schemes worked out. The computational speed of the TEAPOT code has been greatly enhanced by porting and running its tracking core on the Intel iPSC/860 parallel computer. 7 refs., 5 figs., 3 tabs

  17. Lattice dynamics of silver and gold on Krebs's model

    International Nuclear Information System (INIS)

    Bertolo, L.A.; Shukla, M.M.

    1975-01-01

    Phonon dispersion relations along the principal symmetry directions of gold and silver have been calculated for phonons propagating at room temperature. The calculated curves are compared with the recent experimental findings. Also calculated are the lattice heat capacities of these metals at absolute zero temperature. Computed(theta - T) curves of them show good agreements with experimental results. The effect of various forms of the dielectric screening functions on the calculated phonon spectrum of gold and silver has also been investigated

  18. Detection of Damage in a Lattice Mast Excited by Wind by Dynamic Measurements

    DEFF Research Database (Denmark)

    Pedersen, Lars; Brincker, Rune

    2007-01-01

    The paper illustrates the effectiveness of monitoring the dynamic response of a system for detection of damage herein using an output-only assessment scheme. The system is a 20 m height steel lattice mass excited by wind and the mast is instrumented with accelerometers picking up dynamic response...

  19. Many-body dynamics with cold atoms and molecules in optical lattices

    International Nuclear Information System (INIS)

    Schachenmayer, J.

    2012-01-01

    Systems of cold atoms or molecules, trapped in a periodic potential formed from standing waves of laser light, provide an experimental possibility to study strongly correlated many-body lattice models, which are traditionally used in condensed matter physics. Due to the relatively weak energy scales in these ''optical lattices'' (next-neighbor tunneling energies are typically on the order of tens of Hertz), the time-scales of the dynamics in these systems is relatively slow and can be observed in experiments. Furthermore, the microscopic parameters of the models can be very well controlled by lattice laser intensities and external fields. Thus, optical lattices provide an excellent framework to study many-body quantum non-equilibrium dynamics, which on the theoretical level is the topic of this thesis. This thesis contains a study of many-body dynamics in optical lattices for both idealized isolated models and realistic models with imperfections. It is centered around four main topics: The first two topics are studies of coherent many-body dynamics. This contains explicitly: (i) an analysis of the possibility to dynamically prepare crystalline states of Rydberg atoms or polar molecules by adiabatically tuning laser parameters; and (ii) a study of the collapses and revivals of the momentum-distribution of a Bose-Einstein condensate with a fixed number of atoms, which is suddenly loaded into a deep optical lattice. The third main topic is entanglement and specifically the dynamical growth of entanglement between portions of an optical lattice in quench experiments. A method to create and measure large-scale entanglement is presented in this thesis. The fourth main topic addresses classical noise. Specifically, a system of atoms in an optical lattice, which is created from lasers with intensity fluctuations, is analyzed in this work. The noisy evolution of many-body correlation functions is studied and a method to cancel this noise in a realistic experimental setup is

  20. Dynamic colloidal sorting on a magnetic bubble lattice

    Science.gov (United States)

    Tierno, Pietro; Soba, Alejandro; Johansen, Tom H.; Sagués, Francesc

    2008-11-01

    We use a uniaxial garnet film with a magnetic bubble lattice to sort paramagnetic colloidal particles with different diameters, i.e., 1.0 and 2.8μm. We apply an external magnetic field which precesses around an axis normal to the film with a frequency Ω =62.8s-1 and intensity 3120A/m bubbles while the others are transported through the array. We complement the experimental measurements with numerical simulations to explore the sorting capability for particles with different magnetic moments.

  1. Swamp plots for dynamic aperture studies of PEP-II lattices

    International Nuclear Information System (INIS)

    Yan, Y.T.; Irwin, J.; Cai, Y.; Chen, T.; Ritson, D.

    1995-01-01

    With a newly developed algorithm using resonance basis Lie generators and their evaluation with action-angle Poisson bracket maps (nPB tracking) the authors have been able to perform fast tracking for dynamic aperture studies of PEP-II lattices as well as incorporate lattice nonlinearities in beam-beam studies. They have been able to better understand the relationship between dynamic apertures and the tune shift and resonance coefficients in the generators of the one-turn maps. To obtain swamp plots (dynamic aperture vs. working point) of the PEP-II lattices, they first compute a one-turn resonance basis map for a nominal working point and then perform nPB tracking by switching the working point while holding fixed all other terms in the map. Results have been spot-checked by comparing with element-by-element tracking

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

    International Nuclear Information System (INIS)

    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

  3. Digital Quantum Simulation of Z_{2} Lattice Gauge Theories with Dynamical Fermionic Matter.

    Science.gov (United States)

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

    2017-02-17

    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 Z_{2} model in (2+1) dimensions.

  4. Critique of the Brownian approximation to the generalized Langevin equation in lattice dynamics

    International Nuclear Information System (INIS)

    Diestler, D.J.; Riley, M.E.

    1985-01-01

    We consider the classical motion of a harmonic lattice in which only those atoms in a certain subset of the lattice (primary zone) may interact with an external force. The formally exact generalized Langevin equation (GLE) for the primary zone is an appropriate description of the dynamics. We examine a previously proposed Brownian, or frictional damping, approximation that reduces the GLE to a set of coupled ordinary Langevin equations for the primary atoms. It is shown that the solution of these equations can contain undamped motion if there is more than one atom in the primary zone. Such motion is explicitly demonstrated for a model that has been used to describe energy transfer in atom--surface collisions. The inability of the standard Brownian approximation to yield an acceptable, physically meaningful result for primary zones comprising more than one atom suggests that the Brownian approximation may introduce other spurious dynamical effects. Further work on damping of correlated motion in lattices is needed

  5. Superexchange-mediated magnetization dynamics with ultracold alkaline-earth atoms in an optical lattice

    International Nuclear Information System (INIS)

    Zhu Shaobing; Qian Jun; Wang Yuzhu

    2017-01-01

    Superexchange and inter-orbital spin-exchange interactions are key ingredients for understanding (orbital) quantum magnetism in strongly correlated systems and have been realized in ultracold atomic gases. Here we study the spin dynamics of ultracold alkaline-earth atoms in an optical lattice when the two exchange interactions coexist. In the superexchange interaction dominating regime, we find that the time-resolved spin imbalance shows a remarkable modulated oscillation, which can be attributed to the interplay between local and nonlocal quantum mechanical exchange mechanisms. Moreover, the filling of the long-lived excited atoms affects the collapse and revival of the magnetization dynamics. These observations can be realized in state-dependent optical lattices combined with the state-of-the-art advances in optical lattice clock spectroscopy. (paper)

  6. Dynamics, stability, and statistics on lattices and networks

    International Nuclear Information System (INIS)

    Livi, Roberto

    2014-01-01

    These lectures aim at surveying some dynamical models that have been widely explored in the recent scientific literature as case studies of complex dynamical evolution, emerging from the spatio-temporal organization of several coupled dynamical variables. The first message is that a suitable mathematical description of such models needs tools and concepts borrowed from the general theory of dynamical systems and from out-of-equilibrium statistical mechanics. The second message is that the overall scenario is definitely reacher than the standard problems in these fields. For instance, systems exhibiting complex unpredictable evolution do not necessarily exhibit deterministic chaotic behavior (i.e., Lyapunov chaos) as it happens for dynamical models made of a few degrees of freedom. In fact, a very large number of spatially organized dynamical variables may yield unpredictable evolution even in the absence of Lyapunov instability. Such a mechanism may emerge from the combination of spatial extension and nonlinearity. Moreover, spatial extension allows one to introduce naturally disorder, or heterogeneity of the interactions as important ingredients for complex evolution. It is worth to point out that the models discussed in these lectures share such features, despite they have been inspired by quite different physical and biological problems. Along these lectures we describe also some of the technical tools employed for the study of such models, e.g., Lyapunov stability analysis, unpredictability indicators for “stable chaos,” hydrodynamic description of transport in low spatial dimension, spectral decomposition of stochastic dynamics on directed networks, etc

  7. 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 "NL 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

  8. A Dynamic Momentum Compaction Factor Lattice for Improvements to Stochastic Cooling in Storage Rings

    Energy Technology Data Exchange (ETDEWEB)

    Olivieri, David Nicholas [Massachusetts U., Amherst

    1996-01-01

    A dynamic momentum compaction factor, also referred to as a dynamic $\\Delta \\gamma \\tau$, lattice for the FNAL Antiproton Source Debuncher Storage Ring is studied, both theoretically and experimentally, for the purpose of improving stochastic precooling, and hence, improving the global antiproton production and stacking performance. A dynamic $\\Delta \\gamma \\tau$ lattice is proposed due to the competing requirements inherent within the Debuncher storage ring upon $\\gamma \\tau$· Specifically, the Debuncher storage ring performs two disparate functions, $(i)$ accepting and debunching a large number of $\\overline{p}$s/pulse at the outset of the production cycle, which would perform ideally with a large value of $\\gamma\\tau$, and $(ii)$ subsequently employing stochastic cooling throughout the remainder of the $\\overline{p}$ production cycle for improved transfer and stacking efficiency into the Accumulator, for which a small value $\\gamma \\tau$ is ideal in order to reduce the diffusive heating caused by the mixing factor. In the initial design of the Debuncher optical lattice, an intermediate value of $\\gamma \\tau$ was chosen as a compromise between the two functional requirements. The goal of the thesis is to improve stochastic precooling by changing $\\gamma \\tau$ between two desired values during each p production cycle. In particular, the dynamic $\\Delta \\gamma \\tau$ lattice accomplishes a reduction in $\\gamma \\tau$, and hence the mixing factor, through an uniform increase to the dispersion throughout the arc sections of the storage ring. Experimental measurements of cooling rates and system performance parameters, with the implementation of the dynamic $\\Delta \\gamma \\tau$ lattice, are in agreement with theoretical predictions based upon a detailed integration of the stochastic cooling Fokker Planck equations. Based upon the consistency between theory and experiment, predictions of cooling rates are presented for future operational

  9. 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)

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

    KAUST Repository

    Novotny, M.A.; Watanabe, Hiroshi; Ito, Nobuyasu

    2010-01-01

    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

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

    Indian Academy of Sciences (India)

    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 ...

  12. 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.

  13. High-order dynamic lattice method for seismic simulation in anisotropic media

    Science.gov (United States)

    Hu, Xiaolin; Jia, Xiaofeng

    2018-03-01

    The discrete particle-based dynamic lattice method (DLM) offers an approach to simulate elastic wave propagation in anisotropic media by calculating the anisotropic micromechanical interactions between these particles based on the directions of the bonds that connect them in the lattice. To build such a lattice, the media are discretized into particles. This discretization inevitably leads to numerical dispersion. The basic lattice unit used in the original DLM only includes interactions between the central particle and its nearest neighbours; therefore, it represents the first-order form of a particle lattice. The first-order lattice suffers from numerical dispersion compared with other numerical methods, such as high-order finite-difference methods, in terms of seismic wave simulation. Due to its unique way of discretizing the media, the particle-based DLM no longer solves elastic wave equations; this means that one cannot build a high-order DLM by simply creating a high-order discrete operator to better approximate a partial derivative operator. To build a high-order DLM, we carry out a thorough dispersion analysis of the method and discover that by adding more neighbouring particles into the lattice unit, the DLM will yield different spatial accuracy. According to the dispersion analysis, the high-order DLM presented here can adapt the requirement of spatial accuracy for seismic wave simulations. For any given spatial accuracy, we can design a corresponding high-order lattice unit to satisfy the accuracy requirement. Numerical tests show that the high-order DLM improves the accuracy of elastic wave simulation in anisotropic media.

  14. 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.

  15. Nonequilibriun Dynamic Phases of Driven Vortex Lattices in Superconductors with Periodic Pinning Arrays

    Science.gov (United States)

    Reichhardt, C.; Olson, C. J.; Nori, F.

    1998-03-01

    We present results from extensive simulations of driven vortex lattices interacting with periodic pinning arrays. Changing an applied driving force produces an exceptionally rich variety of distinct dynamic phases which include over a dozen well defined plastic flow phases. Transitions between different dynamical phases are marked by sharp jumps in the V(I) curves that coincide with distinct changes in the vortex trajectories and vortex lattice order. A series of dynamical phase diagrams are presented which outline the onset of the different dynamical phases (C. Reichhardt, C.J. Olson, and F. Nori, Phys. Rev. Lett. 78), 2648 (1997); and to be published. Videos are avaliable at http://www-personal.engin.umich.edu/ñori/. Using force balance arguments, several of the phase boundaries can be derived analyticaly.

  16. Lattice dynamics of fcc helium at high pressure

    International Nuclear Information System (INIS)

    Eckert, J.; Thomlinson, W.; Shirane, G.

    1977-01-01

    The neutron-inelastic-scattering technique was used to measure the phonon dispersion relations in a high-density crystal of fcc He at 38 K. The crystal was grown at a pressure of 4.93 kbar and a temperature of 38.5 K in a high-pressure sample holder. Its lattice parameter was determined to be 3.915 +- 0.002 A, equivalent to a molar volume of 9.03 cm 3 /mol. The measured dispersion curves were found to be in good agreement with a recent calculation by Goldman using the first-order self-consistent phonon theory without short-range correlation functions. The strong anharmonic effects observed in earlier measurements on the crystals of 21 cm 3 /mol were found to be much less prominent in this He crystal. The magnitude of the multiphonon interference effects on the one-phonon intensities is shown to be less than half of that observed in the low-density crystals. Thermodynamic analysis of the data yielded THETA/sup M//sub D/ = 154 K which indicates that the ratio of mean amplitude of vibration to the nearest-neighbor distance is 8.6%, as opposed to nearly 30% for the lowest-density He crystals. The dependence of the phonon energies on volume is discussed with reference to the earlier work of Traylor et al. on an fcc crystal at 11.7 cm 3 /mol. Limited measurements were also made at 22 K to determine the temperature dependence of the phonon energies. Unusually large isochoric temperature shifts of as much as 15% for some phonons close to the zone center were found over the range of 22--38 K

  17. 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 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...... with discrete time processes in the setting of the present paper as well as other spatial-temporal situations....

  18. Dynamical phase transition in a fully frustrated Josephson array on a square lattice

    International Nuclear Information System (INIS)

    Fisher, K. D.; Stroud, D.; Janin, L.

    1999-01-01

    We study dynamical phase transitions at temperature T=0 in a fully frustrated square Josephson junction array subject to a driving current density, which has nonzero components i x , i y parallel to both axes of the lattice. Our numerical results show clear evidence for three dynamical phases: a pinned vortex lattice characterized by zero time-averaged voltages x > t and y > t , a ''plastic'' phase in which both x > t and y > t are nonzero, and a moving lattice phase in which only one of the time-average voltage components is nonzero. The last of these has a finite transverse critical current: if a current is applied in the x direction, a nonzero transverse current density i y is required before y > t becomes nonzero. The voltage traces in the moving lattice phase are periodic in time. By contrast, the voltages in the plastic phase have continuous power spectra that are weakly dependent on frequency. This phase diagram is found numerically to be qualitatively unchanged by the presence of weak disorder. We also describe two simple analytical models that recover some, but not all, the characteristics of the three dynamical phases, and of the phase diagram calculated numerically. (c) 1999 The American Physical Society

  19. Dynamic Aperture Studies for the LHC High Luminosity Lattice

    CERN Document Server

    De Maria, R; Giovannozzi, Massimo; Mcintosh, Eric; Cai, Y; Nosochkov, Y; Wang, M H

    2015-01-01

    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.

  20. Systematic study of the lattice dynamics of the uranium rocksalt-structure compounds

    International Nuclear Information System (INIS)

    Jackman, J.A.; Holden, T.M.; Buyers, W.J.L.; DuPlessis, P. de V.; Vogt, O.; Genossar, J.

    1986-01-01

    The phonon-dispersion relations of USe and UTe have been determined by the inelastic scattering of thermal neutrons. All existing phonon measurements for the UX series, viz., UC, UN, UAs, USb, US, USe, and UTe, have been fitted to the rigid-ion and shell models and dispersion relations have been predicted for UP. The U-X force constants dominate the lattice dynamics and are nearly constant for the series, whereas the U-U force constants vary systematically from being large and positive for the compounds with the smallest lattice parameter to being negative for the chalcogenide series. The negative U-U force constant is identified with destabilizing f-d interactions. Elastic constants, derived from the slopes of the dispersion relations and from ultrasound velocity measurements, have been determined. The bulk modulus decreases unusually rapidly as the lattice parameter increases and is in fair agreement with band-structure calculations

  1. Dynamical barrier for the formation of solitary waves in discrete lattices

    International Nuclear Information System (INIS)

    Kevrekidis, P.G.; Espinola-Rocha, J.A.; Drossinos, Y.; Stefanov, A.

    2008-01-01

    We consider the problem of the existence of a dynamical barrier of 'mass' that needs to be excited on a lattice site to lead to the formation and subsequent persistence of localized modes for a nonlinear Schroedinger lattice. We contrast the existence of a dynamical barrier with its absence in the static theory of localized modes in one spatial dimension. We suggest an energetic criterion that provides a sufficient, but not necessary, condition on the amplitude of a single-site initial condition required to form a solitary wave. We show that this effect is not one-dimensional by considering its two-dimensional analog. The existence of a sufficient condition for the excitation of localized modes in the non-integrable, discrete, nonlinear Schroedinger equation is compared to the dynamics of excitations in the integrable, both discrete and continuum, version of the nonlinear Schroedinger equation

  2. Dynamical barrier for the formation of solitary waves in discrete lattices

    Energy Technology Data Exchange (ETDEWEB)

    Kevrekidis, P.G. [Department of Mathematics and Statistics, University of Massachusetts, Amherst, MA 01003 (United States)], E-mail: kevrekid@math.umass.edu; Espinola-Rocha, J.A. [Department of Mathematics and Statistics, University of Massachusetts, Amherst, MA 01003 (United States); Drossinos, Y. [European Commission, Joint Research Centre, I-21020 Ispra (Vatican City State, Holy See,) (Italy); School of Mechanical and Systems Engineering, University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU (United Kingdom); Stefanov, A. [Department of Mathematics, University of Kansas, 1460 Jayhawk Blvd., Lawrence, KS 66045-7523 (United States)

    2008-03-24

    We consider the problem of the existence of a dynamical barrier of 'mass' that needs to be excited on a lattice site to lead to the formation and subsequent persistence of localized modes for a nonlinear Schroedinger lattice. We contrast the existence of a dynamical barrier with its absence in the static theory of localized modes in one spatial dimension. We suggest an energetic criterion that provides a sufficient, but not necessary, condition on the amplitude of a single-site initial condition required to form a solitary wave. We show that this effect is not one-dimensional by considering its two-dimensional analog. The existence of a sufficient condition for the excitation of localized modes in the non-integrable, discrete, nonlinear Schroedinger equation is compared to the dynamics of excitations in the integrable, both discrete and continuum, version of the nonlinear Schroedinger equation.

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

    Energy Technology Data Exchange (ETDEWEB)

    Melenev, Petr, E-mail: melenev@icmm.ru [Ural Federal University, 4, Turgeneva str., 620000 Ekaterinburg (Russian Federation); Institute of Continuous Media Mechanics, 1, Koroleva str., 614013 Perm (Russian Federation)

    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. - Highlights: • The combination of molecular dynamics and lattice Boltzmann method is utilized for the reveal of the role of hydrodynamic interaction in rotational dynamics of colloid particles. • The verification of the model parameters is done based on the comparison with the results of Langevin dynamics. • For the task of free rotational diffusion of the pair of colloid particles the influence of the hydrodynamic interactions on the relaxation time is examined in the case of nonmagnetic particles and at the presence of weak dipolar interaction.

  4. Regions of tunneling dynamics for few bosons in an optical lattice subjected to a quench of the imposed harmonic trap

    Science.gov (United States)

    Mistakidis, Simeon; Koutentakis, Georgios; Schmelcher, Peter; Theory Group of Fundamental Processes in Quantum Physics Team

    2016-05-01

    Recent experimental advances have introduced an interplay in the trapping length scales of the lattice and the harmonic confinement. This fact motivates the investigation to prepare atomic gases at certain quantum states by utilizing a composite atomic trap consisting of a lattice potential that is embedded inside an overlying harmonic trap. In the present work, we examine how frequency modulations of the overlying harmonic trap stimulate the dynamics of an 1D few-boson gas. The gas is initially prepared at a highly confined state, and the subsequent dynamics induced by a quench of the harmonic trap frequency to a lower value is examined. It is shown that a non-interacting gas always diffuses to the outer sites. In contrast the response of the interacting system is more involved and is dominated by a resonance, which is induced by the bifurcation of the low-lying eigenstates. Our study reveals that the position of the resonance depends both on the atom number and the interaction coupling, manifesting its many body nature. The corresponding mean field treatment as well as the single-band approximation have been found to be inadequate for the description of the tunneling dynamics in the interacting case. Deutsche Forschungsgemeinschaft, SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

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

    Energy Technology Data Exchange (ETDEWEB)

    Baron, R. [CEA, Centre de Saclay, 91 - Gif-sur-Yvette (France). IRFU/Service de Physique Nucleaire; Boucaud, P. [CNRS et Paris-Sud 11 Univ., 91 - Orsay (France). Lab. de Physique Theorique; Carbonell, J. [Lab. de Physique Subatomique et Cosmologie, 38 - Grenoble (FR)] (and others)

    2010-04-15

    We present results of lattice QCD simulations with mass-degenerate up and down and mass-split strange and charm (N{sub 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 {approx} 0:078 fm and a {approx}0.086 fm with lattice sizes ranging from L{approx}1.9 fm to L{approx}2.8 fm. We measure with high statistical precision the light pseudoscalar mass m{sub PS} and decay constant f{sub PS} in a range 270lattice 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{sub f}=2 results are performed. (orig.)

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

    International Nuclear Information System (INIS)

    Baron, R.

    2010-04-01

    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 PS 0 and anti l 3,4 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. (orig.)

  7. Nucleon structure in lattice QCD with dynamical domain-wall fermions quarks

    International Nuclear Information System (INIS)

    Huey-Wen Lin; Shigemi Ohta

    2006-01-01

    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 about 200 gauge configurations each. The lattice cutoff is about 1.7 GeV and the spatial volume is about (1.9 fm) 3 . Despite the small volume, the ratio of the isovector vector and axial charges g A /g V and that of structure function moments u-d / Δ u-Δ 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 about 1.6 GeV and the spatial volume is about (3.0 fm) 3 . Even with preliminary statistics of 25-30 gauge configurations, the ratios g A /g V and u-d / Δu - Δd are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d 1 , though yet to be renormalized, appears small in both sets

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

    International Nuclear Information System (INIS)

    LIN, H.W.; OHTA, S.

    2006-01-01

    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 -1 ∼ 1.7GeV and the spatial volume is about (1.9fm) 3 . Despite the small volume, the ratio of the isovector vector and axial charges g A /g V and that of structure function moments u-d / Δu-Δd 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 -1 ∼ 1.6GeV and the spatial volume is about (3.0fm) 3 . Even with preliminary statistics of 25-30 gauge configurations, the ratios g A /g V and u-d / Δu-Δd are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d 1 , though yet to be renormalized, appears small in both sets

  9. Molecular dynamics simulation of thin film interfacial strength dependency on lattice mismatch

    International Nuclear Information System (INIS)

    Yang, Zhou; Lian, Jie; Wang, Junlan

    2013-01-01

    Laser-induced thin film spallation experiments have been previously developed to characterize the intrinsic interfacial strength of thin films. In order to gain insights of atomic level thin film debonding processes and the interfacial strength dependence on film/substrate lattice structures, in this study, molecular dynamics simulations of thin film interfacial failure under laser-induced stress waves were performed. Various loading amplitudes and pulse durations were employed to identify the optimum simulation condition. Stress propagation as a function of time was revealed in conjunction with the interface structures. Parametric studies confirmed that while the interfacial strength between a thin film and a substrate does not depend on the film thickness and the duration of the laser pulse, a thicker film and a shorter duration do provide advantage to effectively load the interface to failure. With the optimized simulation condition, further studies were focused on bulk Au/Au bi-crystals with mismatched orientations, and Ni/Al, Cu/Al, Cu/Ag and Cu/Au bi-crystals with mismatched lattices. The interfacial strength was found to decrease with increasing orientation mismatch and lattice mismatch but more significantly dominated by the bonding elements' atomic structure and valence electron occupancy. - Highlights: • Molecular dynamics simulation was done on stress wave induced thin film spallation. • Atomic structure was found to be a primary strength determining factor. • Lattice mismatch was found to be a secondary strength determining factor

  10. Dielectric functions, pseudopotentials and applications to lattice dynamics

    International Nuclear Information System (INIS)

    Sinha, S.K.

    1975-01-01

    An attempt has been made to review the method of calculating the phonon spectra of crystals in terms of the basic electronic structure. Solids with defects, disordered solids and anharmonic effects have been excluded. The most general technique, viz. the Born-Oppenheimer perturbation theory has been discussed. The structure of the dynamic matrix has been discussed and the manifestations of the Fermi surface in the phonon spectrum explained. A pseudopotential concept for the free electron like metals has been justified and a brief account of these potentials from the point of view of the OPW method as well as from that of the phase shift analysis is included. The formalism of the basic results of the phenomenological dipolar models and their recent generalizations have been reviewed. It has pointed out that this could be derived from the microscopic theory by factorization approximation for the dielectric matrix, and the same method could lead even to more general models and the dielectric properties of the crystal could be obtained from such a microscopic theory. It is expected that the results may be applied to optical properties of the crystal. (K.B.)

  11. Spherical Harmonics Treatment of Epithermal Neutron Spectra in Reactor lattices

    International Nuclear Information System (INIS)

    Matausek, M.V.

    1972-04-01

    A procedure has been developed to solve the slowing down transport equation for neutrons in a cylindrized reactor lattice cell. Treating the anisotropy of the epithermal neutron flux by the spherical harmonics formalism, which reduces the space-angle-lethargy-dependent transport equation to the matrix integrodifferential equation in space and lethargy, and replacing the lethargy transfer integrals by finite-difference forms, a set of matrix ordinary differential equations, with lethargy and space dependent coefficients, is obtained. In the resonance region this set takes a lower block triangular form and can be directly solved by forward block substitution; in the lethargy range, where the fast fission effects have to be considered, the iterative procedure is introduced. A simple and efficient approximation is then proposed, making possible the analytical solution for the spatial dependence of the spherical harmonics flux moments. The proposed procedure has been numerically examined and approved. Some typical results are presented and discussed. (author)

  12. Inelastic neutron scattering and lattice dynamics of GaPO4

    International Nuclear Information System (INIS)

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

    2004-01-01

    We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO 4 . The measurements in low-cristobalite phase of GaPO 4 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 GaPO 4 , 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 GaPO 4 . (author)

  13. Spatiotemporal dynamics of Bose-Einstein condensates in linear- and circular-chain optical lattices

    International Nuclear Information System (INIS)

    Tsukada, N.

    2002-01-01

    We investigate the spatiotemporal dynamics of Bose-Einstein condensates in optical lattices that have a linear-or a circular-chain configuration with the tunneling couplings between nearest-neighbor lattice sites. A discrete nonlinear Schroedinger equation has been solved for various initial conditions and for a definite range of repulsive and attractive interatomic interactions. It is shown that the diversity of the spatiotemporal dynamics of the atomic population distribution such as a macroscopic self-trapping, bright and dark solitons, and symmetry breaking is derived from the positive and negative interatomic interactions. For the circular-chain configuration, two types of rotational modes are obtained as we introduce a definite relation for the initial phase conditions

  14. 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...

  15. 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.

  16. Lattice dynamics and electronic properties of superconducting Nbsub(x)Vsub(1-x)N compounds

    International Nuclear Information System (INIS)

    Geibel, C.; Rietschel, H.; Pelizzone, M.; Junod, A.; Muller, J.

    1982-01-01

    The Nbsub(x)Vsub(1-x)N-system presents a pronounced minimum in Tsub(c) at the composition Nbsub(0.5)Vsub(0.5)N. We investigated the structural, the electronic properties and the lattice dynamics of these compounds to study whether this minimum is induced by structural defects, a decrease of the electron-phonon-coupling or by spin fluctuations. (orig.)

  17. An adaptive immune optimization algorithm with dynamic lattice searching operation for fast optimization of atomic clusters

    International Nuclear Information System (INIS)

    Wu, Xia; Wu, Genhua

    2014-01-01

    Highlights: • A high efficient method for optimization of atomic clusters is developed. • Its performance is studied by optimizing Lennard-Jones clusters and Ag clusters. • The method is proved to be quite efficient. • A new Ag 61 cluster with stacking-fault face-centered cubic motif is found. - Abstract: Geometrical optimization of atomic clusters is performed by a development of adaptive immune optimization algorithm (AIOA) with dynamic lattice searching (DLS) operation (AIOA-DLS method). By a cycle of construction and searching of the dynamic lattice (DL), DLS algorithm rapidly makes the clusters more regular and greatly reduces the potential energy. DLS can thus be used as an operation acting on the new individuals after mutation operation in AIOA to improve the performance of the AIOA. The AIOA-DLS method combines the merit of evolutionary algorithm and idea of dynamic lattice. The performance of the proposed method is investigated in the optimization of Lennard-Jones clusters within 250 atoms and silver clusters described by many-body Gupta potential within 150 atoms. Results reported in the literature are reproduced, and the motif of Ag 61 cluster is found to be stacking-fault face-centered cubic, whose energy is lower than that of previously obtained icosahedron

  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. Anisotropic cubic lattice potts ferromagnet: renormalisation group treatment

    International Nuclear Information System (INIS)

    Tsallis, C.; Schwaccheim, G.; Silva, L.R. da; Rio Grande do Norte Univ., Natal

    1983-01-01

    Within a real space renormalisation group framework, the criticality of the fully anisotropic (arbitrary J sub(x), J sub(y) and J sub(z)) q-state Potts ferromagnet in simple cubic lattice is discussed. Several already known exact results for the d=1 and d=2 particular cases are recovered. Furthermore it is obtained: (i) the q-dependence of the d=3 correlation length critical exponent ν 3 (in particular, if q→0, ν 3 (q) approximatelly ν 3 (0)+ν 3 '(0)q) where the present approximate values are ν 3 (0) or approx.= 1.105 and ν 3 '(0) or approx.=-0.66; (ii) the q-dependence d=2 d=3 crossover critical exponent phi 23 (in particular, phi 23 varies as 1/√q if q Q→0); (iii) through a convenient numerical extrapolation, a quite accurate proposal for the critical temperatures corresponding to arbitrary ratios J sub(y)/ J sub(x) and J sub(z) / J sub(x) and values of q. (Author) [pt

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

    KAUST Repository

    Sarath Kumar, S. R.; Cha, Dong Kyu; Alshareef, Husam N.

    2011-01-01

    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

  1. Real-Time Dynamics in U(1 Lattice Gauge Theories with Tensor Networks

    Directory of Open Access Journals (Sweden)

    T. Pichler

    2016-03-01

    Full Text Available Tensor network algorithms provide a suitable route for tackling real-time-dependent problems in lattice gauge theories, enabling the investigation of out-of-equilibrium dynamics. We analyze a U(1 lattice gauge theory in (1+1 dimensions in the presence of dynamical matter for different mass and electric-field couplings, a theory akin to quantum electrodynamics in one dimension, which displays string breaking: The confining string between charges can spontaneously break during quench experiments, giving rise to charge-anticharge pairs according to the Schwinger mechanism. We study the real-time spreading of excitations in the system by means of electric-field and particle fluctuations. We determine a dynamical state diagram for string breaking and quantitatively evaluate the time scales for mass production. We also show that the time evolution of the quantum correlations can be detected via bipartite von Neumann entropies, thus demonstrating that the Schwinger mechanism is tightly linked to entanglement spreading. To present a variety of possible applications of this simulation platform, we show how one could follow the real-time scattering processes between mesons and the creation of entanglement during scattering processes. Finally, we test the quality of quantum simulations of these dynamics, quantifying the role of possible imperfections in cold atoms, trapped ions, and superconducting circuit systems. Our results demonstrate how entanglement properties can be used to deepen our understanding of basic phenomena in the real-time dynamics of gauge theories such as string breaking and collisions.

  2. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    Energy Technology Data Exchange (ETDEWEB)

    Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Tsimpanogiannis, Ioannis N., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece); Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece)

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  3. Magnon and phonon dispersion, lifetime, and thermal conductivity of iron from spin-lattice dynamics simulations

    Science.gov (United States)

    Wu, Xufei; Liu, Zeyu; Luo, Tengfei

    2018-02-01

    In recent years, the fundamental physics of spin-lattice (e.g., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics, spin-caloritronics, and spintronics. Modelling studies of the transport of magnons and phonons in magnetic crystals are very rare. In this paper, we use spin-lattice dynamics (SLD) simulations to model ferromagnetic crystalline iron, where the spin and lattice systems are coupled through the atomic position-dependent exchange function, and thus the interaction between magnons and phonons is naturally considered. We then present a method combining SLD simulations with spectral energy analysis to calculate the magnon and phonon harmonic (e.g., dispersion, specific heat, and group velocity) and anharmonic (e.g., scattering rate) properties, based on which their thermal conductivity values are calculated. This work represents an example of using SLD simulations to understand the transport properties involving coupled magnon and phonon dynamics.

  4. 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

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

    International Nuclear Information System (INIS)

    Kessler, Stefan

    2014-01-01

    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

  6. The lattice dynamical studies of rare earth compounds: electron-phonon interactions

    International Nuclear Information System (INIS)

    Jha, Prafulla K.; Sanyal, Sankar P.; Singh, R.K.

    2002-01-01

    During the last two decades chalcogenides and pnictides of rare earth (RE) atoms have drawn considerable attention of the solid state physicists because of their peculiar electronic, magnetic, optical and phonon properties. Some of these compounds e.g. sulphides and selenides of cerium (Ce), samarium (Sm), yttrium (Y), ytterbium (Yb), europium (Eu) and thulium (Tm) and their alloys show nonintegral valence (between 2 and 3), arising due to f-d electron hybridization at ambient temperature and pressure. The rare earth mixed valence compounds (MVC) reviewed in this article crystallize in simple cubic structure. Most of these compounds show the existence of strong electron-phonon coupling at half way to the zone boundary. This fact manifests itself through softening of the longitudinal acoustic mode, negative value of elastic constant C 12 etc. The purpose of this contribution is to review some of the recent activities in the fields of lattice dynamics and allied properties of rare earth compounds. The present article is primarily devoted to review the effect of electron-phonon interactions on the dynamical properties of rare earth compounds by using the lattice dynamical model theories based on charged density deformations and long-range many body forces. While the long range charge transfer effect arises due to f-d hybridization of nearly degenerate 4f-5d bands of rare earth ions, the density deformation comes into the picture of breathing motion of electron shells. These effects of charge transfer and charge density deformation when considered in the lattice dynamical models namely the three body force rigid ion model (TRM) and breathing shell model (BSM) are quite successful in explaining the phonon anomalies in these compounds and undoubtedly unraveled many important physical process governing the phonon anomalies in rare earth compounds

  7. Dynamics of Rydberg atom lattices in the presence of noise and dissipation

    International Nuclear Information System (INIS)

    Abdussalam, Wildan

    2017-01-01

    The work presented in this dissertation concerns dynamics of Rydberg atom lattices in the presence of noise and dissipation. Rydberg atoms possess a number of exaggerated properties, such as a strong van der Waals interaction. The interplay of that interaction, coherent driving and decoherence leads to intriguing non-equilibrium phenomena. Here, we study the non-equilibrium physics of driven atom lattices in the presence of decoherence caused by either laser phase noise or strong decay. In the first case, we compare between global and local noise and explore their effect on the number of excitations and the full counting statistics. We find that both types of noise give rise to a characteristic distribution of the Rydberg excitation number. The main method employed is the Langevin equation but for the sake of efficiency in certain regimes, we use a Markovian master equation and Monte Carlo rate equations, respectively. In the second case, we consider dissipative systems with more general power-law interactions. We determine the phase diagram in the steady state and analyse its generation dynamics using Monte Carlo rate equations. In contrast to nearest-neighbour models, there is no transition to long-range-ordered phases for realistic interactions and resonant driving. Yet, for finite laser detunings, we show that Rydberg atom lattices can undergo a dissipative phase transition to a long-range-ordered antiferromagnetic phase. We identify the advantages of Monte Carlo rate equations over mean field predictions. Having studied the dynamics of Rydberg atom lattices, we study an application of the strong interactions in such systems for quantum information processing. We investigate the coherent exchange of a single photon between a superconducting microwave cavity and a lattice of strongly interacting Rydberg atoms in the presence of local electric field fluctuations plaguing the cavity surface. We show that despite the increased sensitivity of Rydberg states to

  8. Dynamics of Rydberg atom lattices in the presence of noise and dissipation

    Energy Technology Data Exchange (ETDEWEB)

    Abdussalam, Wildan

    2017-08-07

    The work presented in this dissertation concerns dynamics of Rydberg atom lattices in the presence of noise and dissipation. Rydberg atoms possess a number of exaggerated properties, such as a strong van der Waals interaction. The interplay of that interaction, coherent driving and decoherence leads to intriguing non-equilibrium phenomena. Here, we study the non-equilibrium physics of driven atom lattices in the presence of decoherence caused by either laser phase noise or strong decay. In the first case, we compare between global and local noise and explore their effect on the number of excitations and the full counting statistics. We find that both types of noise give rise to a characteristic distribution of the Rydberg excitation number. The main method employed is the Langevin equation but for the sake of efficiency in certain regimes, we use a Markovian master equation and Monte Carlo rate equations, respectively. In the second case, we consider dissipative systems with more general power-law interactions. We determine the phase diagram in the steady state and analyse its generation dynamics using Monte Carlo rate equations. In contrast to nearest-neighbour models, there is no transition to long-range-ordered phases for realistic interactions and resonant driving. Yet, for finite laser detunings, we show that Rydberg atom lattices can undergo a dissipative phase transition to a long-range-ordered antiferromagnetic phase. We identify the advantages of Monte Carlo rate equations over mean field predictions. Having studied the dynamics of Rydberg atom lattices, we study an application of the strong interactions in such systems for quantum information processing. We investigate the coherent exchange of a single photon between a superconducting microwave cavity and a lattice of strongly interacting Rydberg atoms in the presence of local electric field fluctuations plaguing the cavity surface. We show that despite the increased sensitivity of Rydberg states to

  9. Control dynamics of interaction quenched ultracold bosons in periodically driven lattices

    Science.gov (United States)

    Mistakidis, Simeon; Schmelcher, Peter; Group of Fundamental Processes in Quantum Physics Team

    2016-05-01

    The out-of-equilibrium dynamics of ultracold bosons following an interaction quench upon a periodically driven optical lattice is investigated. It is shown that an interaction quench triggers the inter-well tunneling dynamics, while for the intra-well dynamics breathing and cradle-like processes can be generated. In particular, the occurrence of a resonance between the cradle and tunneling modes is revealed. On the other hand, the employed periodic driving enforces the bosons in the mirror wells to oscillate out-of-phase and to exhibit a dipole mode, while in the central well the cloud experiences a breathing mode. The dynamical behaviour of the system is investigated with respect to the driving frequency revealing a resonant behaviour of the intra-well dynamics. To drive the system in a highly non-equilibrium state an interaction quench upon the driving is performed giving rise to admixtures of excitations in the outer wells, an enhanced breathing in the center and an amplification of the tunneling dynamics. As a result of the quench the system experiences multiple resonances between the inter- and intra-well dynamics at different quench amplitudes. Deutsche Forschungsgemeinschaft, SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

  10. Slow quench dynamics of a one-dimensional Bose gas confined to an optical lattice.

    Science.gov (United States)

    Bernier, Jean-Sébastien; Roux, Guillaume; Kollath, Corinna

    2011-05-20

    We analyze the effect of a linear time variation of the interaction strength on a trapped one-dimensional Bose gas confined to an optical lattice. The evolution of different observables such as the experimentally accessible on site particle distribution are studied as a function of the ramp time by using time-dependent numerical techniques. We find that the dynamics of a trapped system typically displays two regimes: For long ramp times, the dynamics is governed by density redistribution, while at short ramp times, local dynamics dominates as the evolution is identical to that of an homogeneous system. In the homogeneous limit, we also discuss the nontrivial scaling of the energy absorbed with the ramp time.

  11. Lattice dynamics, elasticity and magnetic abnormality in ordered crystalline alloys Fe3Pt at high pressures

    Science.gov (United States)

    Cheng, Tai-min; Yu, Guo-Liang; Su, Yong; Ge, Chong-Yuan; Zhang, Xin-Xin; Zhu, Lin; Li, Lin

    2018-05-01

    The ordered crystalline Invar alloy Fe3Pt is in a special magnetic critical state, under which the lattice dynamic stability of the system is extremely sensitive to external pressures. We studied the pressure dependence of enthalpy and magnetism of Fe3Pt in different crystalline alloys by using the first-principles projector augmented-wave method based on the density functional theory. Results show that the P4/mbm structure is the ground state structure and is more stable relative to other structures at pressures below 18.54 GPa. The total magnetic moments of L12, I4/mmm and DO22 structures decrease rapidly with pressure and oscillate near the ferromagnetic collapse critical pressure. At the pressure of 43 GPa, the ferrimagnetic property in DO22 structure becomes apparently strengthened and its volume increases rapidly. The lattice dynamics calculation for L12 structures at high pressures shows that the spontaneous magnetization of the system in ferromagnetic states induces the softening of the transverse acoustic phonon TA1 (M), and there exists a strong spontaneous volume magnetostriction at pressures below 26.95 GPa. Especially, the lattice dynamics stability is sensitive to pressure, in the pressure range between the ferromagnetic collapse critical pressure (41.9 GPa) and the magnetism completely disappearing pressure (57.25 GPa), and near the pressure of phase transition from L12 to P4/mbm structure (27.27 GPa). Moreover, the instability of magnetic structure leads to a prominent elastic modulus oscillation, and the spin polarizability of electrons near the Fermi level is very sensitive to pressures in that the pressure range. The pressure induces the stability of the phonon spectra of the system at pressures above 57.25 GPa.

  12. Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13

    Directory of Open Access Journals (Sweden)

    Huayue Mei

    2018-03-01

    Full Text Available The electronic, optical, and lattice dynamical properties of tetracalcium trialuminate (Ca4Al6O13 with a special sodalite cage structure were calculated based on the density functional theory. Theoretical results show that Ca4Al6O13 is ductile and weakly anisotropic. The calculated Young’s modulus and Poisson ratio are 34.18 GPa and 0.32, respectively. Ca4Al6O13 is an indirect-gap semiconductor with a band gap of 5.41 eV. The top of the valence band derives from O 2p states, and the bottom of conduction band consists of Ca 3d states. Transitions from O 2p, 2s states to empty Ca 4s, 3d and Al 3s, 3p states constitute the major peaks of the imaginary part of the dielectric function. Ca4Al6O13 is a good UV absorber for photoelectric devices due to the high absorption coefficient and low reflectivity. The lattice vibration analysis reveals that O atoms contribute to the high-frequency portions of the phonon spectra, while Ca and Al atoms make important contributions to the middle- and low-frequency portions. At the center of the first Brillouin zone, lattice vibrations include the Raman active modes (E, A1, infrared active mode (T2, and silentmodes (T1, A2. Typical atomic displacement patterns were also investigated to understand the vibration modes more intuitively.

  13. Nonlinear stochastic interacting dynamics and complexity of financial gasket fractal-like lattice percolation

    Science.gov (United States)

    Zhang, Wei; Wang, Jun

    2018-05-01

    A novel nonlinear stochastic interacting price dynamics is proposed and investigated by the bond percolation on Sierpinski gasket fractal-like lattice, aim to make a new approach to reproduce and study the complexity dynamics of real security markets. Fractal-like lattices correspond to finite graphs with vertices and edges, which are similar to fractals, and Sierpinski gasket is a well-known example of fractals. Fractional ordinal array entropy and fractional ordinal array complexity are introduced to analyze the complexity behaviors of financial signals. To deeper comprehend the fluctuation characteristics of the stochastic price evolution, the complexity analysis of random logarithmic returns and volatility are preformed, including power-law distribution, fractional sample entropy and fractional ordinal array complexity. For further verifying the rationality and validity of the developed stochastic price evolution, the actual security market dataset are also studied with the same statistical methods for comparison. The empirical results show that this stochastic price dynamics can reconstruct complexity behaviors of the actual security markets to some extent.

  14. RVB signatures in the spin dynamics of the square-lattice Heisenberg antiferromagnet

    Science.gov (United States)

    Ghioldi, E. A.; Gonzalez, M. G.; Manuel, L. O.; Trumper, A. E.

    2016-03-01

    We investigate the spin dynamics of the square-lattice spin-\\frac{1}{2} Heisenberg antiferromagnet by means of an improved mean-field Schwinger boson calculation. By identifying both, the long-range Néel and the RVB-like components of the ground state, we propose an educated guess for the mean-field magnetic excitation consisting on a linear combination of local and bond spin flips to compute the dynamical structure factor. Our main result is that when this magnetic excitation is optimized in such a way that the corresponding sum rule is fulfilled, we recover the low- and high-energy spectral weight features of the experimental spectrum. In particular, the anomalous spectral weight depletion at (π,0) found in recent inelastic neutron scattering experiments can be attributed to the interference of the triplet bond excitations of the RVB component of the ground state. We conclude that the Schwinger boson theory seems to be a good candidate to adequately interpret the dynamic properties of the square-lattice Heisenberg antiferromagnet.

  15. Lattice dynamics study of low energy guest–host coupling in clathrate hydrate

    International Nuclear Information System (INIS)

    Yang Yuehai; Dong Shunle; 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 15meV) 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

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

    International Nuclear Information System (INIS)

    Blossier, Benoit; Brinet, Mariane; Carrasco, Nuria

    2011-12-01

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalization 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 renormalization constants are obtained from appropriate O(a) improved estimators extrapolated to the chiral limit. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Blossier, Benoit [CNRS et Paris-Sud 11 Univ., Orsay (France). Lab. de Physique Theorique; Brinet, Mariane [CNRS/IN2P3/UJF, Grenoble (France). Lab. de Physique Subatomique et de Cosmologie; Carrasco, Nuria [Valencia Univ., Burjassot (ES). Dept. de Fisica Teorica and IFC] (and others)

    2011-12-15

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalization 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 renormalization constants are obtained from appropriate O(a) improved estimators extrapolated to the chiral limit. (orig.)

  18. 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.

  19. Partially quenched lattice QCD with two degenerate dynamical light Wilson quarks

    International Nuclear Information System (INIS)

    De, Asit K.; Harindranath, A.; Maiti, Jyotirmoy

    2006-01-01

    We present our results of numerical studies of partially quenched latticed QCD with two degenerate flavors of dynamical quarks. Gauge configurations are generated with Wilson gauge action and tadpole improved Wilson fermions at β = 5.6 and K sea = 0.155, 0.156, 0.157 and 0.158. Suitably smeared gauge configurations are used to calculate the static interquark potential in order to set the physical scale. Mesonic propagators are calculated at above mentioned four different values of K val for each K sea . We present results for pion and rho masses. (author)

  20. Ultrafast lattice dynamics in photoexcited nanostructures. Femtosecond X-ray diffraction with optimized evaluation schemes

    International Nuclear Information System (INIS)

    Schick, Daniel

    2013-01-01

    Within the course of this thesis, I have investigated the complex interplay between electron and lattice dynamics in nanostructures of perovskite oxides. Femtosecond hard X-ray pulses were utilized to probe the evolution of atomic rearrangement directly, which is driven by ultrafast optical excitation of electrons. The physics of complex materials with a large number of degrees of freedom can be interpreted once the exact fingerprint of ultrafast lattice dynamics in time-resolved X-ray diffraction experiments for a simple model system is well known. The motion of atoms in a crystal can be probed directly and in real-time by femtosecond pulses of hard X-ray radiation in a pump-probe scheme. In order to provide such ultrashort X-ray pulses, I have built up a laser-driven plasma X-ray source. The setup was extended by a stable goniometer, a two-dimensional X-ray detector and a cryogen-free cryostat. The data acquisition routines of the diffractometer for these ultrafast X-ray diffraction experiments were further improved in terms of signal-to-noise ratio and angular resolution. The implementation of a high-speed reciprocal-space mapping technique allowed for a two-dimensional structural analysis with femtosecond temporal resolution. I have studied the ultrafast lattice dynamics, namely the excitation and propagation of coherent phonons, in photoexcited thin films and superlattice structures of the metallic perovskite SrRuO 3 . Due to the quasi-instantaneous coupling of the lattice to the optically excited electrons in this material a spatially and temporally well-defined thermal stress profile is generated in SrRuO 3 . This enables understanding the effect of the resulting coherent lattice dynamics in time-resolved X-ray diffraction data in great detail, e.g. the appearance of a transient Bragg peak splitting in both thin films and superlattice structures of SrRuO 3 . In addition, a comprehensive simulation toolbox to calculate the ultrafast lattice dynamics and the

  1. Lattice dynamics of intercalation and layer compounds by 119Sn Moessbauer effect spectroscopy

    International Nuclear Information System (INIS)

    Herber, R.H.; Davis, R.F.

    1976-01-01

    Gamma ray resonance spectroscopy using the 28-keV radiation from 119 Sn was employed to study the lattice dynamics of layer compounds and their metal atom intercalates. It was found that in solids in which the ( 119 Sn) Moessbauer atom is held either as an ion or as an isolated atom in the structure, both the characteristic lattice temperature (THETA/sub M/) value calculated from the temperature dependence of the recoil-free fraction (evaluated in the high temperature limit where T is greater than THETA/2 and in the absence of significant anharmonic effects) and characteristic temperature (THETA/sub CT/) value calculated by the Craig-Taylor procedure give internally consistent values for the lattice temperature of the solid as probed by the Moessbauer atom. In cases where this probe atom is part of a covalently bonded structure, as for example in the extended polymeric SnS 2 , SnSe 2 and related solids, the difference between THETA/sub M/ and THETA/sub CT/ will be significant, and this difference should be useful in the elucidation of the intermolecular and bonding forces in such solids and their relationship to the solid state properties of these materials. It is noted that the experimental determination of a unique lattice temperature by Moessbauer spectroscopic methods provides the solid state physicist with an additional parameter which should be useful in the characterization of solids, and, more importantly, may serve as a diagnostic tool in the assessment of the effects of systematic changes (such as, for example, compositional variations, radiation damage effects, implantation, and intercalation consequences) brought about in such materials

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

    International Nuclear Information System (INIS)

    Wu, Xia; Cheng, Wen

    2014-01-01

    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

  3. Structural and lattice dynamics studies of microcrystals by means of the Moessbauer effect spectroscopy

    International Nuclear Information System (INIS)

    Pasternak, M.

    1978-05-01

    Moessbauer studies on 129 I, 57 Fe and 119 Sn were conducted in several disordered and microscopic systems in order to investigate properties of lattice dynamics, chemical bonding and phase transitions. The project included the following studies: (1) Granular crystals of Sn embedded in tin-oxide matrix; the nature of the superconductivity transition of very small grains of tin was investigated. (2) Lattice dynamics and characterization of amorphous tin oxide obtained by condensing atoms of Sn and O 2 gas on a 77 K substrate. The hyperfine interaction and the temperature dependence of the Debye-Waller factor were essential to determine the structure of the amorphous tin oxide. (3) The nature of the chemical bond of the alkaly halides ionic crystals and molecules; molecules of Li, Na, K, Rb and Cs iodides were trapped in agron matrices, and the isomer-shift values were obtained from absorption spectra. (4) Binding of single iron and tin atoms to CH 4 , NH 3 , H 2 and C 6 H 6 molecules, with samples at low temperatures between 2 and 77 K; conclusions were derived regarding the cryochemistry of these systems, as related to fundamental problems of catalysis, chemisorption and ''cracking'' of organic molecules

  4. 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.

  5. Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

    Science.gov (United States)

    Rizwan, M.; Afaq, A.; Aneeza, A.

    2018-05-01

    In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

  6. Advanced resonance self-shielding method for gray resonance treatment in lattice physics code GALAXY

    International Nuclear Information System (INIS)

    Koike, Hiroki; Yamaji, Kazuya; Kirimura, Kazuki; Sato, Daisuke; Matsumoto, Hideki; Yamamoto, Akio

    2012-01-01

    A new resonance self-shielding method based on the equivalence theory is developed for general application to the lattice physics calculations. The present scope includes commercial light water reactor (LWR) design applications which require both calculation accuracy and calculation speed. In order to develop the new method, all the calculation processes from cross-section library preparation to effective cross-section generation are reviewed and reframed by adopting the current enhanced methodologies for lattice calculations. The new method is composed of the following four key methods: (1) cross-section library generation method with a polynomial hyperbolic tangent formulation, (2) resonance self-shielding method based on the multi-term rational approximation for general lattice geometry and gray resonance absorbers, (3) spatially dependent gray resonance self-shielding method for generation of intra-pellet power profile and (4) integrated reaction rate preservation method between the multi-group and the ultra-fine-group calculations. From the various verifications and validations, applicability of the present resonance treatment is totally confirmed. As a result, the new resonance self-shielding method is established, not only by extension of a past concentrated effort in the reactor physics research field, but also by unification of newly developed unique and challenging techniques for practical application to the lattice physics calculations. (author)

  7. Prophylactic treatment to the fellow eye of patients with phakic lattice retinal detachment: analysis of failures and risks of treatment.

    Science.gov (United States)

    Folk, J C; Bennett, S R; Klugman, M R; Arrindell, E L; Boldt, H C

    1990-01-01

    The authors performed a retrospective analysis on 296 phakic patients who had bilateral lattice degeneration and a retinal detachment in one eye. The analysis was done to determine the complications of full prophylactic treatment to lattice and breaks in the fellow eye and to explain the reasons that this treatment sometimes did not prevent new retinal breaks or detachments. The patients were followed for a mean +/- SD of 7.415 +/- 5.422 years after their first detachment. Twenty-four new tears occurred in the fellow eyes during this time, seven (29.2%) of which were away from areas of visible lattice. Prophylactic treatment did not appear to cause new tears or increase the risk of detachment if a new tear occurred. It also did not compromise the surgical repair in those patients who had eyes in which new breaks or detachments developed. The risk of visual loss was similar in those patients receiving prophylactic treatment compared with those not receiving treatment.

  8. Ab initio study of the lattice dynamics of CsNiF3

    International Nuclear Information System (INIS)

    Legut, Dominik; Wdowik, Urszula D

    2010-01-01

    Lattice dynamics of the quasi-one-dimensional ferromagnetic chain-like structure of CsNiF 3 has been studied using density functional theory and the direct method. Investigations were limited to the harmonic approximation. Antiferromagnetic and ferromagnetic spin orderings on Ni atoms were considered. It is found that phonons remain practically insensitive to the type of magnetic arrangement. The difference in the calculated Helmholtz free energies between antiferro- and ferromagnetic ordering is too small to provide sufficient information on the preference of the type of magnetic ordering in CsNiF 3 . Calculated acoustic phonons agree very well with the inelastic neutron scattering experiments, while the optical phonons remain in an acceptable agreement with Raman and infrared measurements. Comparison of the experimental heat capacity and the calculated lattice contribution to the heat capacity shows that the magnetic contribution is negligible above 20-30 K. Thermal motions of particular atoms in CsNiF 3 crystals are highly anisotropic with surprisingly high mean-squared vibrations of Cs ions which exceed thermal vibrations of very light F ions. Such a behavior could be explained by the difference of the force constants between the Cs and F sites which overcomes the effect associated with the difference between masses of Cs and F ions. Nickel cations reveal very high on-site force constants, i.e. very low amplitudes of thermal vibrations, as they form some kind of rigid rods in the CsNiF 3 lattice. Calculated elastic constants indicate CsNiF 3 to be rather a soft material.

  9. N = 1 SU(2) supersymmetric Yang-Mills theory on the lattice with light dynamical Wilson gluinos

    International Nuclear Information System (INIS)

    Demmouche, Kamel

    2009-01-01

    The supersymmetric Yang-Mills (SYM) theory with one supercharge (N=1) and one additional Majorana matter-field represents the simplest model of supersymmetric gauge theory. Similarly to QCD, this model includes gauge fields, gluons, with color gauge group SU(N c ) and fermion fields, describing the gluinos. The non-perturbative dynamical features of strongly coupled supersymmetric theories are of great physical interest. For this reason, many efforts are dedicated to their formulation on the lattice. The lattice regularization provides a powerful tool to investigate non-perturbatively the phenomena occurring in SYM such as confinement and chiral symmetry breaking. In this work we perform numerical simulations of the pure SU(2) SYM theory on large lattices with small Majorana gluino masses down to about m g approx 115 MeV with lattice spacing up to a ≅0.1 fm. The gluino dynamics is simulated by the Two-Step Multi-Boson (TSMB) and the Two-Step Polynomial Hybrid Monte Carlo (TS-PHMC) algorithms. Supersymmetry (SUSY) is broken explicitly by the lattice and the Wilson term and softly by the presence of a non-vanishing gluino mass m g ≠0. However, the recovery of SUSY is expected in the infinite volume continuum limit by tuning the bare parameters to the SUSY point in the parameter space. This scenario is studied by the determination of the low-energy mass spectrum and by means of lattice SUSY Ward-Identities (WIs). (orig.)

  10. Experimentally observed evolution between dynamic patterns and intrinsic localized modes in a driven nonlinear electrical cyclic lattice

    Science.gov (United States)

    Shige, S.; Miyasaka, K.; Shi, W.; Soga, Y.; Sato, M.; Sievers, A. J.

    2018-02-01

    Locked intrinsic localized modes (ILMs) and large amplitude lattice spatial modes (LSMs) have been experimentally measured for a driven 1-D nonlinear cyclic electric transmission line, where the nonlinear element is a saturable capacitor. Depending on the number of cells and electrical lattice damping an LSM of fixed shape can be tuned across the modal spectrum. Interestingly, by tuning the driver frequency away from this spectrum the LSM can be continuously converted into ILMs and vice versa. The differences in pattern formation between simulations and experimental findings are due to a low concentration of impurities. Through this novel nonlinear excitation and switching channel in cyclic lattices either energy balanced or unbalanced LSMs and ILMs may occur. Because of the general nature of these dynamical results for nonintegrable lattices applications are to be expected. The ultimate stability of driven aero machinery containing nonlinear periodic structures may be one example.

  11. Dynamic Phases in Driven Vortex Lattices in Superconductors with Periodic Pinning Arrays.

    Science.gov (United States)

    Reichhardt, C.; Olson, C. J.; Nori, F.

    1997-03-01

    In an extensive series of simulations of driven vortices interacting with periodic pinning arrays, an extremely rich variety of novel plastic flow phases, very distinct from those observed in random arrays, are found as a function of applied driving force. We show that signatures of the transitions between these different dynamical phases appear as pronounced jumps and dips in the I-V curves, coinciding with marked changes in the microscopic structure and flow behavior of the vortex lattice. When the number of vortices is greater than the number of pinning sites, we observe up to six distinct dynamical phases, including a pinned phase, a flow of interstitial vortices between pinned vortices, a disordered flow, a 1D flow along the pinning rows, and a homogeneous flow. By varying a wide range of microscopic pinning parameters, including pinning strength, size, density, and degree of ordering, as well as varying temperature and commensurability, we obtain a series of dynamic phase diagrams. nori>A short video will also be presented to highlight these different dynamic phases.

  12. Phase controllable dynamical localization of a quantum particle in a driven optical lattice

    International Nuclear Information System (INIS)

    Singh, Navinder

    2012-01-01

    The Dunlap–Kenkre (DK) result states that dynamical localization of a driven quantum particle in a periodic lattice happens when the ratio of the field magnitude to the field frequency of the diagonal drive is a root of the ordinary Bessel function of order 0. This has been experimentally verified. A generalization of the DK result is presented here. The hitherto considered DK model contains only the diagonal forcing. In the present extended version of the DK model we consider both off-diagonal and diagonal driving fields with different frequencies and a definite relative phase between them. We analytically show that new dynamical localizations conditions exist where an important role is played by the relative phase. In appropriate limits our results reduce to DK result. -- Highlights: ► We give a generalization of the Dunlap–Kenkre result on dynamical localization. ► We consider the case of both off-diagonal and diagonal fields with a relative phase. ► We show that new dynamical localizations conditions exist. ► An important role is played by the hitherto neglected relative phase.

  13. Lattice Boltzmann simulations for wall-flow dynamics in porous ceramic diesel particulate filters

    Science.gov (United States)

    Lee, Da Young; Lee, Gi Wook; Yoon, Kyu; Chun, Byoungjin; Jung, Hyun Wook

    2018-01-01

    Flows through porous filter walls of wall-flow diesel particulate filter are investigated using the lattice Boltzmann method (LBM). The microscopic model of the realistic filter wall is represented by randomly overlapped arrays of solid spheres. The LB simulation results are first validated by comparison to those from previous hydrodynamic theories and constitutive models for flows in porous media with simple regular and random solid-wall configurations. We demonstrate that the newly designed randomly overlapped array structures of porous walls allow reliable and accurate simulations for the porous wall-flow dynamics in a wide range of solid volume fractions from 0.01 to about 0.8, which is beyond the maximum random packing limit of 0.625. The permeable performance of porous media is scrutinized by changing the solid volume fraction and particle Reynolds number using Darcy's law and Forchheimer's extension in the laminar flow region.

  14. A dynamic lattice searching method with rotation operation for optimization of large clusters

    International Nuclear Information System (INIS)

    Wu Xia; Cai Wensheng; Shao Xueguang

    2009-01-01

    Global optimization of large clusters has been a difficult task, though much effort has been paid and many efficient methods have been proposed. During our works, a rotation operation (RO) is designed to realize the structural transformation from decahedra to icosahedra for the optimization of large clusters, by rotating the atoms below the center atom with a definite degree around the fivefold axis. Based on the RO, a development of the previous dynamic lattice searching with constructed core (DLSc), named as DLSc-RO, is presented. With an investigation of the method for the optimization of Lennard-Jones (LJ) clusters, i.e., LJ 500 , LJ 561 , LJ 600 , LJ 665-667 , LJ 670 , LJ 685 , and LJ 923 , Morse clusters, silver clusters by Gupta potential, and aluminum clusters by NP-B potential, it was found that both the global minima with icosahedral and decahedral motifs can be obtained, and the method is proved to be efficient and universal.

  15. Lattice dynamics of alkali hydrides and deuterides with the NaCl type structure

    International Nuclear Information System (INIS)

    Dyck, W.; Jex, H.

    1981-01-01

    The deformation dipole model, the shell model, and also extended versions of these models have been investigated for the lattice dynamics of LiH and LiD. A deformation dipole model with 13 adjustable parameters gave the best fit to the phonon dispersion of LiD known from neutron and Raman experiments. The model has been used to compute elastic and dielectric constants, Szigeti effective charges, phonon densities of states, Debye temperatures and second-order Raman spectra of LiD and LiH. Good agreement with the experimental data was obtained. The contributions of short-range three- and four-body forces to the model force constants are discussed. First calculations of the phonon dispersion curves of the hydrides and deuterides of Na, K, Rb and Cs, which are based on shell models, are presented. (author)

  16. Static and dynamical anomalies caused by chiral soliton lattice in molecular-based chiral magnets

    International Nuclear Information System (INIS)

    Kishine, Jun-ichiro; Inoue, Katsuya; Kikuchi, Koichi

    2007-01-01

    Interplay of crystallographic chirality and magnetic chirality has been of great interest in both chemist's and physicist's viewpoints. Crystals belonging to chiral space groups are eligible to stabilize macroscopic chiral magnetic order. This class of magnetic order is described by the chiral XY model, where the transverse magnetic field perpendicular to the chiral axis causes the chiral soliton lattice (CSL) formation. As a clear evidence of the chiral magnetic order, the temperature dependence of the transverse magnetization exhibits sharp cusp just below the mean field ferrimagnetic transition temperature, indicating the formation of the CSL. In addition to the static anomaly, we expect the CSL formation also causes dynamical anomalies such as induction of the spin supercurrent

  17. Quadrupole splitting and Eu partial lattice dynamics in europium orthophosphate EuPO {sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Klobes, B., E-mail: b.klobes@fz-juelich.de [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany); Arinicheva, Y., E-mail: y.arinicheva@fz-juelich.de; Neumeier, S., E-mail: s.neumeier@fz-juelich.de [Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research (IEK-6) Nuclear Waste Management and Reactor Safety (Germany); Simon, R. E., E-mail: r.simon@fz-juelich.de; Jafari, A., E-mail: a.jafari@fz-juelich.de [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany); Bosbach, D., E-mail: d.bosbach@fz-juelich.de [Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research (IEK-6) Nuclear Waste Management and Reactor Safety (Germany); Hermann, R. P., E-mail: hermannrp@ornl.gov [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany)

    2016-12-15

    Hyperfine interactions in europium orthophosphate EuPO{sub 4} were investigated using {sup 151}Eu 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.

  18. 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

  19. 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

  20. Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

    Science.gov (United States)

    Lyu, Dandan; Li, Shaofan

    2017-10-01

    Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

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

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Tanmoy, E-mail: tbanerjee@phys.buruniv.ac.in; Paul, Bishwajit; Sarkar, B. C. [Department of Physics, University of Burdwan, Burdwan, West Bengal 713 104 (India)

    2014-03-15

    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.

  2. Electronic structure and lattice dynamics of rhombohedral BiAlO_3 from first-principles

    International Nuclear Information System (INIS)

    Kaczkowski, J.

    2016-01-01

    The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), and ferroelectric properties of the rhombohedral BiAlO_3 were calculated within various exchange-correlation functionals. The standard local-density (LDA) and generalized gradient (GGA) approximations, and nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) were used. We have also performed the electronic structure calculations with meta-GGA Tran-Blaha functional. BiAlO_3 is indirect band gap semiconductor with the value of band gap: 2.87 eV (GGA), 4.14 eV (HSE), and 3.78 eV (TB-mBJ). The calculated spontaneous polarization is 81 μC/cm"2 (87 μC/cm"2) for GGA (HSE). The vibrational spectrum including LO-TO splitting was calculated within GGA. The zone-center phonon modes with LO-TO splitting for BiAlO_3 were compared with those in isostructural BiFeO_3. - Highlights: • Electronic structure of the rhombohedral phase of BiAlO_3 were calculated. • Structural, elastic, dynamical, and ferroelectric properties were investigated. • Calculations were done within GGA, hybrid HSE, and TB-mBJ functionals. • The lattice dynamics with LO-TO splitting were investigated within GGA functional.

  3. Evidence-based analysis of prophylactic treatment of asymptomatic retinal breaks and lattice degeneration.

    Science.gov (United States)

    Wilkinson, C P

    2000-01-01

    To assess the quality of information in the literature regarding the benefits of prophylactic treatment of asymptomatic retinal tears and lattice degeneration. Asymptomatic retinal breaks occur in approximately 7% of patients over age 40, and lattice degeneration is present in approximately 8% of the general population. Because retinal breaks cause retinal detachment and lattice degeneration is associated with approximately 30% of retinal detachments, prophylactic treatment of these lesions has sometimes been recommended. A panel of vitreoretinal experts performed a literature review of all publications regarding prevention of retinal detachment that have been published in English. These articles were then used to prepare recommendations for patient care in an American Academy of Ophthalmology Preferred Practice Pattern (PPP). Each recommendation was rated according to: (1) its importance in the care process and (2) the strength of evidence supporting the given recommendation. Most recommendations were rated as A (most important to patient care). Only a single publication was graded as I (providing strong evidence in support of a recommendation), and this was not a prospective trial. Of the few publications rated as II (substantial evidence), most were studies documenting a lack of treatment benefit. Because of an absence of level I and level II studies in the literature, level III (consensus of expert opinion) was the basis for most recommendations in the PPP. The current literature regarding prevention of retinal detachment does not provide sufficient information to support strongly prophylactic treatment of lesions other than symptomatic flap tears. Prospective randomized trials of prophylactic therapy are indicated. Eyes highly predisposed to retinal detachment should be considered for such studies.

  4. 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.

  5. Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

    Science.gov (United States)

    Pravinraj, T.; Patrikar, Rajendra

    2017-07-01

    Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains the temporal behaviour of droplet during the spreading, recoiling and translation along with tracking of contact angle hysteresis phenomenon.

  6. Probing the Chaotic Dynamics of Fluids using Insights from Coupled Map Lattices

    Science.gov (United States)

    Barbish, Johnathon; Xu, Mu; Paul, Mark

    2017-11-01

    Many difficult fluid challenges exhibit high-dimensional spatiotemporal chaos. Natural examples include the dynamics of the atmosphere and oceans. New insights have been gained by studying canonical fluid problems such as Rayleigh-Bénard convection where significant progress has been made using large-scale computations of the partial differential equations that describe the fluid flow. However, these computations remain very expensive which makes it difficult, if not currently impossible, to explore new ideas that require large sample sets, vast sweeps of parameter space, and long-time statistics. We study these questions using coupled map lattices (CML) in one and two dimensions. We compute the covariant Lyapunov vectors to probe fundamental features of the CML's including the Lyapunov spectrum, fractal dimension, and the principal angle between the stable and unstable manifolds. We are particularly interested in the role of a conservation law on the chaotic dynamics, the use of ideas from equilibrium thermodynamics to yield a coarse-grained representation, and in the development of reduced order models. This work is supported by NSF DMS-1622299.

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

    International Nuclear Information System (INIS)

    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-to-noise 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. (general)

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

    Science.gov (United States)

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

    2011-12-01

    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-to-noise 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.

  9. 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.

  10. A Non-Perturbative Treatment of Quantum Impurity Problems in Real Lattices

    Science.gov (United States)

    Allerdt, Andrew C.

    Historically, the RKKY or indirect exchange, interaction has been accepted as being able to be described by second order perturbation theory. A typical universal expression is usually given in this context. This approach, however, fails to incorporate many body effects, quantum fluctuations, and other important details. In Chapter 2, a novel numerical approach is developed to tackle these problems in a quasi-exact, non-perturbative manner. Behind the method lies the main concept of being able to exactly map an n-dimensional lattice problem onto a 1-dimensional chain. The density matrix renormalization group algorithm is then employed to solve the newly cast Hamiltonian. In the following chapters, it is demonstrated that conventional RKKY theory does not capture the crucial physics. It is found that the Kondo effect, i.e. the screening of an impurity spin, tends to dominate over a ferromagnetic interaction between impurity spins. Furthermore, it is found that the indirect exchange interaction does not decay algebraically. Instead, there is a crossover upon increasing JK, where impurities favor forming their own independent Kondo states after just a few lattice spacings. This is not a trivial result, as one may naively expect impurities to interact when their conventional Kondo clouds overlap. The spin structure around impurities coupled to the edge of a 2D topological insulator is investigated in Chapter 7. Modeled after materials such as silicine, germanene, and stanene, it is shown with spatial resolution of the lattice that the specific impurity placement plays a key role. Effects of spin-orbit interactions are also discussed. Finally, in the last chapter, transition metal complexes are studied. This really shows the power and versatility of the method developed throughout the work. The spin states of an iron atom in the molecule FeN4C 10 are calculated and compared to DFT, showing the importance of inter-orbital coulomb interactions. Using dynamical DMRG, the

  11. Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

    Energy Technology Data Exchange (ETDEWEB)

    Pravinraj, T., E-mail: pravinraj1711@gmail.com; Patrikar, Rajendra

    2017-07-01

    Highlights: • A LBM model on partial wetting surface for droplet dynamics is presented by introducing a simple initial partial wetting boundary condition in SC model. • With our approach one can tune the splitting volume and time by carefully choosing strip width and position. • It is shown that the droplet spreading on chemically heterogeneous surfaces can be controlled not only by Weber number but also by tuning strip width ratio. • The directional transportation of a droplet due to chemical wetting gradient is simulated and analyzed using hybrid thermodynamic-image processing technique. • Microstructure surface and its influence on the directional wetting based transportation of droplet are demonstrated. - Abstract: Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains

  12. Dynamics of surface solitons at the edge of chirped optical lattices

    International Nuclear Information System (INIS)

    Kartashov, Yaroslav V.; Torner, Lluis; Vysloukh, Victor A.

    2007-01-01

    We address soliton formation at the edge of chirped optical lattices imprinted in Kerr-type nonlinear media. We find families of power thresholdless surface waves that do not exist at other types of lattice interfaces. Such solitons form due to combined action of internal reflection at the interface, distributed Bragg-type reflection, and focusing nonlinearity. Remarkably, we discover that surfaces of chirped lattices are soliton attractors: Below an energy threshold, solitons launched well within the lattice self-bend toward the interface, and then stick to it

  13. Lattice overview

    International Nuclear Information System (INIS)

    Creutz, M.

    1984-01-01

    After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references

  14. 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

  15. Ground state structure of U2Mo: static and lattice dynamics study

    International Nuclear Information System (INIS)

    Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

    2016-01-01

    According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

  16. 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.

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

    International Nuclear Information System (INIS)

    Martinez, J C; Jalil, M B A

    2016-01-01

    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. (paper)

  18. Simulation of regimes of convection and plume dynamics by the thermal Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2018-02-01

    We present 2D simulations using the Lattice Boltzmann Method (LBM) of a fluid in a rectangular box being heated from below, and cooled from above. We observe plumes, hot narrow upwellings from the base, and down-going cold chutes from the top. We have varied both the Rayleigh numbers and the Prandtl numbers respectively from Ra = 1000 to Ra =1010 , and Pr = 1 through Pr = 5 ×104 , leading to Rayleigh-Bénard convection cells at low Rayleigh numbers through to vigorous convection and unstable plumes with pronounced vortices and eddies at high Rayleigh numbers. We conduct simulations with high Prandtl numbers up to Pr = 50, 000 to simulate in the inertial regime. We find for cases when Pr ⩾ 100 that we obtain a series of narrow plumes of upwelling fluid with mushroom heads and chutes of downwelling fluid. We also present simulations at a Prandtl number of 0.7 for Rayleigh numbers varying from Ra =104 through Ra =107.5 . We demonstrate that the Nusselt number follows power law scaling of form Nu ∼Raγ where γ = 0.279 ± 0.002 , which is consistent with published results of γ = 0.281 in the literature. These results show that the LBM is capable of reproducing results obtained with classical macroscopic methods such as spectral methods, and demonstrate the great potential of the LBM for studying thermal convection and plume dynamics relevant to geodynamics.

  19. Ultrafast electron-lattice coupling dynamics in VO2 and V2O3 thin films

    Science.gov (United States)

    Abreu, Elsa; Gilbert Corder, Stephanie N.; Yun, Sun Jin; Wang, Siming; Ramírez, Juan Gabriel; West, Kevin; Zhang, Jingdi; Kittiwatanakul, Salinporn; Schuller, Ivan K.; Lu, Jiwei; Wolf, Stuart A.; Kim, Hyun-Tak; Liu, Mengkun; Averitt, Richard D.

    2017-09-01

    Ultrafast optical pump-optical probe and optical pump-terahertz probe spectroscopy were performed on vanadium dioxide (VO2) and vanadium sesquioxide (V2O3 ) thin films over a wide temperature range. A comparison of the experimental data from these two different techniques and two different vanadium oxides, in particular a comparison of the spectral weight oscillations generated by the photoinduced longitudinal acoustic modulation, reveals the strong electron-phonon coupling that exists in both materials. The low-energy Drude response of V2O3 appears more amenable than VO2 to ultrafast strain control. Additionally, our results provide a measurement of the temperature dependence of the sound velocity in both systems, revealing a four- to fivefold increase in VO2 and a three- to fivefold increase in V2O3 across the insulator-to-metal phase transition. Our data also confirm observations of strong damping and phonon anharmonicity in the metallic phase of VO2, and suggest that a similar phenomenon might be at play in the metallic phase of V2O3 . More generally, our simple table-top approach provides relevant and detailed information about dynamical lattice properties of vanadium oxides, paving the way to similar studies in other complex materials.

  20. Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

    Science.gov (United States)

    Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

    2018-02-01

    The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

  1. Stable biexcitons in two-dimensional metal-halide perovskites with strong dynamic lattice disorder

    Science.gov (United States)

    Thouin, Félix; Neutzner, Stefanie; Cortecchia, Daniele; Dragomir, Vlad Alexandru; Soci, Cesare; Salim, Teddy; Lam, Yeng Ming; Leonelli, Richard; Petrozza, Annamaria; Kandada, Ajay Ram Srimath; Silva, Carlos

    2018-03-01

    With strongly bound and stable excitons at room temperature, single-layer, two-dimensional organic-inorganic hybrid perovskites are viable semiconductors for light-emitting quantum optoelectronics applications. In such a technological context, it is imperative to comprehensively explore all the factors—chemical, electronic, and structural—that govern strong multiexciton correlations. Here, by means of two-dimensional coherent spectroscopy, we examine excitonic many-body effects in pure, single-layer (PEA) 2PbI4 (PEA = phenylethylammonium). We determine the binding energy of biexcitons—correlated two-electron, two-hole quasiparticles—to be 44 ±5 meV at room temperature. The extraordinarily high values are similar to those reported in other strongly excitonic two-dimensional materials such as transition-metal dichalcogenides. Importantly, we show that this binding energy increases by ˜25 % upon cooling to 5 K. Our work highlights the importance of multiexciton correlations in this class of technologically promising, solution-processable materials, in spite of the strong effects of lattice fluctuations and dynamic disorder.

  2. Dynamics of interacting fermions under spin-orbit coupling in an optical lattice clock

    Science.gov (United States)

    Bromley, S. L.; Kolkowitz, S.; Bothwell, T.; Kedar, D.; Safavi-Naini, A.; Wall, M. L.; Salomon, C.; Rey, A. M.; Ye, J.

    2018-04-01

    Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become distinguishable. The resulting strongly interacting system can exhibit exotic topological and pairing behaviours, many of which are yet to be observed in condensed matter systems. Ultracold atomic gases offer a promising pathway for simulating these rich phenomena, but until recently have been hindered by heating and losses. Here we enter a new regime of many-body interacting SOC in a fermionic optical lattice clock (OLC), where the long-lived electronic clock states mitigate unwanted dissipation. Using clock spectroscopy, we observe the precession of the collective magnetization and the emergence of spin-locking effects arising from an interplay between p-wave and SOC-induced exchange interactions. The many-body dynamics are well captured by a collective XXZ spin model, which describes a broad class of condensed matter systems ranging from superconductors to quantum magnets. Furthermore, our work will aid in the design of next-generation OLCs by offering a route for avoiding the observed large density shifts caused by SOC-induced exchange interactions.

  3. Dynamic Spin-Lattice Coupling and Nematic Fluctuations in NaFeAs

    Directory of Open Access Journals (Sweden)

    Yu Li

    2018-06-01

    Full Text Available We use inelastic neutron scattering to study acoustic phonons and spin excitations in single crystals of NaFeAs, a parent compound of iron-pnictide superconductors. NaFeAs exhibits a tetragonal-to-orthorhombic structural transition at T_{s}≈58  K and a collinear antiferromagnetic order at T_{N}≈45  K. While longitudinal and out-of-plane transverse acoustic phonons behave as expected, the in-plane transverse acoustic phonons reveal considerable softening on cooling to T_{s} and then harden on approaching T_{N} before saturating below T_{N}. In addition, we find that spin-spin correlation lengths of low-energy magnetic excitations within the FeAs layer and along the c axis increase dramatically below T_{s} and show a weak anomaly across T_{N}. These results suggest that the electronic nematic phase present in the paramagnetic tetragonal phase is closely associated with dynamic spin-lattice coupling, possibly arising from the one-phonon–two-magnon mechanism.

  4. 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.

  5. 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.

  6. Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

    Science.gov (United States)

    Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.; Alam, Aftab

    2017-09-01

    Gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1 -xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x =0.19 , which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x =0.19 , suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

  7. Constraints on СS and Їј ¯ from lattice quantum chromo- dynamics

    Indian Academy of Sciences (India)

    Relevance of these results to estimates of б. ' /б is discussed. Keywords. Lattice QCD ... Their values depend on the QCD renormalization scale, and three quantitative approaches have been used to .... Numerical results show that, for a fixed value of the lattice scale, increasing N increases the coupling g¾ through vacuum ...

  8. Geometric treatment of conduction electron scattering by crystal lattice strains and dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, Koushik, E-mail: kviswana@purdue.edu [Department of Physics, Purdue University, West Lafayette, Indiana 47907 (United States); Center for Materials Processing and Tribology, Purdue University, West Lafayette, Indiana 47907 (United States); Chandrasekar, Srinivasan [Center for Materials Processing and Tribology, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-12-28

    The problem of conduction electron scattering by inhomogeneous crystal lattice strains is addressed using a tight-binding formalism and the differential geometric treatment of deformations in solids. In this approach, the relative positions of neighboring atoms in a strained lattice are naturally taken into account, even in the presence of crystal dislocations, resulting in a fully covariant Schrödinger equation in the continuum limit. Unlike previous work, the developed formalism is applicable to cases involving purely elastic strains as well as discrete and continuous distributions of dislocations—in the latter two cases, it clearly demarcates the effects of the dislocation strain field and core. It also differentiates between elastic and plastic strain contributions, respectively. The electrical resistivity due to the strain field of edge dislocations is then evaluated and the resulting numerical estimate for Cu shows good agreement with reported experimental values. This indicates that the electrical resistivity of edge dislocations in metals is not entirely due to the core, contrary to current models. Application to the study of strain effects in constrained quantum systems is also discussed.

  9. 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.

  10. Lattice dynamics of Ba1-xKxBiO3 as studied by neutron scattering and computer simulation

    International Nuclear Information System (INIS)

    Belushkin, A.V.; Vagov, A.V.; Zemlyanov, M.G.; Parshin, P.P.

    1991-01-01

    A time-of-flight neutron inelastic scattering study of the lattice dynamics of Ba 1-x K x BiO 3 for x=0.0 and x=0.4 has been performed for the temperatures 10 K, 80 K and 290 K. No temperature effects were found for the generalized phonon density of states. The phonon spectrum of a superconducting sample reveals less in number van Hove singularities and softens in comparison with that of the nonsuperconducting one. On the basis of the simple model for interatomic potential the lattice dynamics of this system was calculated. Some features of the structural phase diagram and the optical spectroscopy data were explained using this model. The calculated phonon density of states was found to be in good agreement with experiment. 36 refs.; 3 figs

  11. Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.

    Science.gov (United States)

    Hoser, Anna A; Madsen, Anders Ø

    2017-03-01

    In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206-214], a new approach was introduced which enables the refinement of frequencies of normal modes obtained from ab initio periodic computations against single-crystal diffraction data. In this contribution, the performance of this approach is tested by refinement against data in the temperature range from 23 to 205 K on the molecular crystals of L-alanine, naphthalene and xylitol. The models, which are lattice-dynamical models derived at the Γ point of the Brillouin zone, are able to describe the atomic vibrations of L-alanine and naphthalene to a level where the residual densities are similar to those obtained from the independent atom model. For the more flexible molecule xylitol, larger deviations are found. Hydrogen ADPs (anisotropic displacement parameters) derived from the models are in similar or better agreement with neutron diffraction results than ADPs obtained by other procedures. The heat capacity calculated after normal mode refinement for naphthalene is in reasonable agreement with the heat capacity obtained from calorimetric measurements (to less than 1 cal mol -1  K -1 below 300 K), with deviations at higher temperatures indicating anharmonicity. Standard uncertainties and correlation of the refined parameters have been derived based on a Monte Carlo procedure. The uncertainties are quite small and probably underestimated.

  12. Lattice dynamics and domain wall oscillations of morphotropic Pb(Zr,Ti)O.sub.3./sub. ceramics

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Bovtun, Viktor; Kempa, Martin; Nuzhnyy, Dmitry; Savinov, Maxim; Vaněk, Přemysl; Gregora, Ivan; Malic, B.

    2016-01-01

    Roč. 94, č. 5 (2016), 1-10, č. článku 054315. ISSN 1098-0121 R&D Projects: GA ČR(CZ) GA14-25639S; GA MŠk(CZ) LD15014 Institutional support: RVO:68378271 Keywords : PZT * phonon * lattice dynamics * dielectric response * Raman * infrared spectroscopy * broad-band spectroscopy * piezoelectrics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  13. All optical detection of picosecond spin-wave dynamics in 2D annular antidot lattice

    Science.gov (United States)

    Porwal, Nikita; Mondal, Sucheta; Choudhury, Samiran; De, Anulekha; Sinha, Jaivardhan; Barman, Anjan; Datta, Prasanta Kumar

    2018-02-01

    Novel magnetic structures with precisely controlled dimensions and shapes at the nanoscale have potential applications in spin logic, spintronics and other spin-based communication devices. We report the fabrication of 2D bi-structure magnonic crystal in the form of embedded nanodots in a periodic Ni80Fe20 antidot lattice structure (annular antidot) by focused ion-beam lithography. The spin-wave spectra of the annular antidot sample, studied for the first time by a time-resolved magneto-optic Kerr effect microscopy show a remarkable variation with bias field, which is important for the above device applications. The optically induced spin-wave spectra show multiple modes in the frequency range 14.7 GHz-3.5 GHz due to collective interactions between the dots and antidots as well as the annular elements within the whole array. Numerical simulations qualitatively reproduce the experimental results, and simulated mode profiles reveal the spatial distribution of the spin-wave modes and internal magnetic fields responsible for these observations. It is observed that the internal field strength increases by about 200 Oe inside each dot embedded within the hole of annular antidot lattice as compared to pure antidot lattice and pure dot lattice. The stray field for the annular antidot lattice is found to be significant (0.8 kOe) as opposed to the negligible values of the same for the pure dot lattice and pure antidot lattice. Our findings open up new possibilities for development of novel artificial crystals.

  14. Energetic and dynamical instability of spin-orbit coupled Bose-Einstein condensate in a deep optical lattice

    Science.gov (United States)

    Yu, Zi-Fa; Chai, Xu-Dan; Xue, Ju-Kui

    2018-05-01

    We investigate the energetic and dynamical instability of spin-orbit coupled Bose-Einstein condensate in a deep optical lattice via a tight-binding model. The stability phase diagram is completely revealed in full parameter space, while the dependence of superfluidity on the dispersion relation is illustrated explicitly. In the absence of spin-orbit coupling, the superfluidity only exists in the center of the Brillouin zone. However, the combination of spin-orbit coupling, Zeeman field, nonlinearity and optical lattice potential can modify the dispersion relation of the system, and change the position of Brillouin zone for generating the superfluidity. Thus, the superfluidity can appear in either the center or the other position of the Brillouin zone. Namely, in the center of the Brillouin zone, the system is either superfluid or Landau unstable, which depends on the momentum of the lowest energy. Therefore, the superfluidity can occur at optional position of the Brillouin zone by elaborating spin-orbit coupling, Zeeman splitting, nonlinearity and optical lattice potential. For the linear case, the system is always dynamically stable, however, the nonlinearity can induce the dynamical instability, and also expand the superfluid region. These predicted results can provide a theoretical evidence for exploring the superfluidity of the system experimentally.

  15. 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.)

  16. 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.

  17. Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

    Science.gov (United States)

    Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

    2018-04-01

    The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

  18. Dynamical control of matter-wave splitting using time-dependent optical lattices

    DEFF Research Database (Denmark)

    Park, Sung Jong; Andersen, Henrik Kjær; Mai, Sune

    2012-01-01

    We report on measurements of splitting Bose-Einstein condensates (BEC) by using a time-dependent optical lattice potential. First, we demonstrate the division of a BEC into a set of equally populated components by means of time-dependent control of Landau-Zener tunneling in a vertical lattice....... Finally, a combination of multiple Bragg reflections and Landau-Zener tunneling allows for the generation of macroscopic arrays of condensates with potential applications in atom optics and atom interferometry....

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

    KAUST Repository

    Guerra, Marta L.; Novotny, M. A.; Watanabe, Hiroshi; Ito, Nobuyasu

    2009-01-01

    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.

  20. 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.

  1. 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.

  2. Sound waves and dynamics of superfluid Fermi gases in optical lattices

    International Nuclear Information System (INIS)

    Zhang Aixia; Xue Jukui

    2009-01-01

    The sound waves, the stability of Bloch waves, the Bloch oscillation, and the self-trapping phenomenon in interacting two-component Fermi gases throughout the BEC-BCS crossover in one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) optical lattices are discussed in detail. Within the hydrodynamical theory and by using the perturbative and tight-binding approximation, sound speed in both weak and tight 1D, 2D, 3D optical lattices, and the criteria for occurrences of instability of Bloch waves and self-trapping of Fermi gases along the whole BEC-BCS crossover in tight 1D, 2D, 3D optical lattices are obtained analytically. The results show that the sound speed, the criteria for occurrences of instability of Bloch waves and self-trapping, and the destruction of Bloch oscillation are modified dramatically by the lattice parameters (lattice dimension and lattice strength), the atom density or atom number, and the atom interaction.

  3. 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

    2016-12-22

    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.

  4. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

    Science.gov (United States)

    Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

    2015-11-01

    Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54 779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV , which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

  5. Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation.

    Science.gov (United States)

    Palumbo, Mauro; Dal Corso, Andrea

    2017-10-04

    We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Grüneisen parameters, temperature-dependent lattice parameters, thermal expansion, and isobaric heat capacity. We discuss the differences between a full treatment of anisotropy and a simplified approach with a constant [Formula: see text] ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.

  6. Non-conservative dynamics of lattice sites near a migrating interface in a diffusional phase transformation

    International Nuclear Information System (INIS)

    Yang, T.; Gao, Y.; Wang, D.; Shi, R.P.; Chen, Z.; Nie, J.F.; Li, J.; Wang, Y.

    2017-01-01

    Migration of phase boundaries in crystalline solids eliminates one set of lattice sites and establishes another. Using a combination of phase field crystal modeling and crystallographic analysis, we present here a complete atomistic description of the migration mechanism of a high-index planar interface during a diffusional hexagon to square phase transformation. In particular we show that a terrace-step interface advances macroscopically in the form of growth ledges, while microscopically its migration occurs by opposite shearing on the terraces and a one-to-two splitting of lattice sites, giving a new class of lattice site correspondence and superabundant vacancies. In addition, a new approach capable of finding a critical nucleus with atomic resolution is developed by combining the phase field crystal energetics with the free-end nudged elastic band algorithm.

  7. Anomalous thermodynamic behaviour of novel compounds: inelastic neutron scattering and lattice dynamics studies

    International Nuclear Information System (INIS)

    Mittal, R.

    2014-01-01

    The understanding of the thermodynamic properties of solids has important applications in diverse areas like condensed matter physics, materials science, mineralogy, geophysics, etc. We have been extensively investigating anomalous thermodynamic properties of compounds using the techniques of inelastic neutron scattering and lattice dynamics. We would present some of the results from our recent studies. Studies of materials exhibiting anomalous thermal expansion are of interest due to their fundamental scientific importance and potential applications in ceramic, optical and electronic industry etc. We have studied the thermodynamic properties of negative thermal expansion (NTE) compounds ZrW 2 O 8 , HfW 2 O 8 , ZrMo 2 O 8 , ZrV 2 O 7 , HfV 2 O 7 , Zn(CN) 2 , Cu 2 O, Ag 2 O, Ag 3 Co(CN) 6 and Ag 3 Fe(CN) 6 . Our calculations predicted that large softening of the phonon spectrum involving librational and translational modes below 10 MeV would be responsible for anomalous thermal expansion behaviour. High pressure inelastic neutron scattering experiments carried by us on cubic ZrW 2 O 8 , ZrMo 2 O 8 and Zn(CN) 2 confirmed the phonon softening. Our studies indicate that unusual phonon softening of low energy modes is able to account for the thermal expansion behaviour in these compounds. Superionic conduction in fluorite-structured (anti-fluorite, Li 2 O) oxides (MO 2 , M= U, Th) have applications in energy storage, conversion and nuclear industry. The possible role of phonon in initiation of diffusion has been studied in Li 2 O. We found that in the superionic regime lithium atoms may exhibit macroscopic movement along (100) direction. The microscopic modeling or simulation is found to play a pivotal role in understanding the conduction processes at high temperatures in Li 2 O. We have also studied zircon structured compounds MSiO 4 (M=Zr, Hf, Th, U), RPO 4 , (R=rare earth atom). The compounds are known to transform to the scheelite (body centered tetragonal, I4 1 /a

  8. Lattice dynamical study of omega phase formation in Zr-Al system

    International Nuclear Information System (INIS)

    Ghosh, P.S.; Arya, A.; Kulkarni, U.D.; Dey, G.K.

    2011-01-01

    The hexagonal ω phase occurs in the alloys in which the high temperature β phase (bcc) is stabilized with respect to the martensitic β -> ω transformation. The compositional ranges over which the ω phase can be stabilized is the characteristic of the alloy system under consideration. The formation of ordered ω (B8 2 -Zr 2 Al) phase, having space group P6 3 /mmc has been viewed in terms of a superimposition of displacive and replacive components of phase transformation. While the lattice collapse mechanism of β -> ω transformation is displacive in nature; a replacive transformation involving diffusion is required for decorating different sublattice sites by different atomic species. Although, the extent of overlap of these transformations in the formation of ordered ω phase has not been established so far; attempts have been made to explore this aspect by examining the sequential formation of several intermediate stable/metastable phases. The partial collapse of 2nd - 3rd and 5th - 6th planes along (111) direction leads to intermediate trigonal ω ' phase upto which the transformation is purely displacive in nature. A chemical ordering sets in after this step leading to B82 structure via ω'' structure. Density functional plane wave based calculations using the projector augmented wave (PAW) potentials are employed under the generalized gradient approximation to exchange and correlation to study (a) relative ground state stabilities of these phases, (b) variation of total energy as a function of displacement (z, z = 0 to 1/12) and (c) Frozen-phonon calculations for 2/3 longitudinal phonon along (111) direction. The energy-displacement curve for the B2 structure shows nearly harmonic behavior for small displacements but shows strong anharmonic behavior for large displacements making trigonal ω ' structure metastable with respect to this kind of transformations. The phonon dispersion of B2 structure exhibits imaginary frequencies along (111) making it a

  9. 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.

  10. 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

  11. 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

  12. Macroscopic treatment of nuclear dynamics

    International Nuclear Information System (INIS)

    Swiatecki, W.J.

    1984-05-01

    A qualitative classification of nucleus-nucleus reactions into four types is described, a consequence of the existence of up to three milestone configurations that a fusing system may be faced with. These considerations lead to phenomenological formulae for fusion and compound-nucleus cross-sections that may be compared with experiments by the use of rectilinear cross section plots. Examples of more specific model calculations of nuclear reactions employing the Chaotic Regime Dynamics are described. Some misunderstandings regarding the Wall and Wall-and-Window formulae, underlying this type of dynamics, are discussed in the appendix. 23 references

  13. Lattice dynamics of aluminium, lead and thorium on modified Bhatia's model

    International Nuclear Information System (INIS)

    Bertolo, L.A.; Shukla, M.M.

    1975-01-01

    Phonon dispersion relations along the three principal symmetry directions as well as lattice heat capacities of aluminium, lead and thorium have been calculated on the basis of modified Bathia's model. The calculated results are found to show reasonable agreements with the experimental observations

  14. A new approach to the problem of dynamical quarks in numerical simulations of lattice QCD

    International Nuclear Information System (INIS)

    Luescher, M.

    1993-11-01

    Lattice QCD with an even number of degenerate quark flavours is shown to be a limit of a local bosonic field theory. The action of the bosonic theory is real and bounded from below so that standard simulation algorithms can be expected to apply. The feasibility of such calculations is discussed, but no practical tests have yet been made. (orig.)

  15. 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.

  16. Inelastic neutron scattering and lattice dynamics studies of AlPO4 and GaPO4

    International Nuclear Information System (INIS)

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

    2006-01-01

    The compounds AlPO 4 and GaPO 4 show phase transitions at high pressure depending on the compressibility of the constituent tetrahedra. Semi-empirical interatomic potentials are available for AlPO 4 and GaPO 4 . Molecular dynamics simulations have been reported using these potentials to understand the nature of phase transitions in different polymorphs of these compounds. In order to check these potentials we have carried out lattice dynamical studies for AlPO 4 and GaPO 4 . The phonon density of states measurements from the polycrystalline samples of low-cristobalite phase of AlPO 4 and GaPO 4 are carried out using High-Resolution Medium-Energy Chopper Spectrometer at ANL in the energy transfer range 0-160 meV. The calculated phonon spectra for both the compounds using the available potentials show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarizibility of the oxygen atoms in the framework of the shell model. The lattice dynamical model is used for the calculation of specific heat and thermal expansion

  17. Quantum measurement-induced dynamics of many-body ultracold bosonic and fermionic systems in optical lattices

    Science.gov (United States)

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

    2016-02-01

    Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Coupling these systems to quantized light leads to a plethora of new phenomena and has opened up a new field of study. Here we introduce an unusual additional source of competition in a many-body strongly correlated system: We prove that quantum backaction of global measurement is able to efficiently compete with intrinsic short-range dynamics of an atomic system. The competition becomes possible due to the ability to change the spatial profile of a global measurement at a microscopic scale comparable to the lattice period without the need of single site addressing. In coherence with a general physical concept, where new competitions typically lead to new phenomena, we demonstrate nontrivial dynamical effects such as large-scale multimode oscillations, long-range entanglement, and correlated tunneling, as well as selective suppression and enhancement of dynamical processes beyond the projective limit of the quantum Zeno effect. We demonstrate both the breakup and protection of strongly interacting fermion pairs by measurement. Such a quantum optical approach introduces into many-body physics novel processes, objects, and methods of quantum engineering, including the design of many-body entangled environments for open systems.

  18. Dynamical mean field study of the Mott transition in the half-filled Hubbard model on a triangular lattice

    OpenAIRE

    Aryanpour, K.; Pickett, W. E.; Scalettar, R. T.

    2006-01-01

    We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \\pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ ...

  19. High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

    International Nuclear Information System (INIS)

    Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

    2009-01-01

    The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

  20. Renormalization group treatment of bond percolation in anisotropic and 'inhomogeneous' planar lattices

    International Nuclear Information System (INIS)

    Magalhaes, A.C.N. de; Tsallis, C.; Schwaccheim, G.

    1980-04-01

    The uncorrelated bond percolation problem is studied in three planar systems where there are two distinct occupancy probabilities. Two different real space renormalization group approaches (referred as the 'canonical' (CRG) and the 'parametric' (PRG) ones) are applied to the anisotropic first-neighbour square lattice, and both of them exhibit the expected tendency towards the exactly known phase boundary (p+q=1). Then, within the context of PRG calculations for increasingly large cells, an extrapolation method is introduced, which leads to analytic proposals for the other two lattices, namely p+q = 1/2 for the first-and second-neighbour square lattice (p and q are, respectively, the first and second neighbour occupancy probabilities), and 3 (p-1/2) = 4 [(1-q) 2 + (1-q) 3 ] (p and q are, respectively, the occupancy probabilities of the topologically different bonds which are in a 1:2 ratio) for the 4- 8 lattice. (Author) [pt

  1. Nonequilibrium self-energy functional theory. Accessing the real-time dynamics of strongly correlated fermionic lattice systems

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Felix

    2016-07-05

    The self-energy functional theory (SFT) is extended to the nonequilibrium case and applied to the real-time dynamics of strongly correlated lattice-fermions. Exploiting the basic structure of the well established equilibrium theory the entire formalism is reformulated in the language of Keldysh-Matsubara Green's functions. To this end, a functional of general nonequilibrium self-energies is constructed which is stationary at the physical point where it moreover yields the physical grand potential of the initial thermal state. Nonperturbative approximations to the full self-energy can be constructed by reducing the original lattice problem to smaller reference systems and varying the functional on the space of the respective trial self-energies, which are parametrized by the reference system's one-particle parameters. Approximations constructed in this way can be shown to respect the macroscopic conservation laws related to the underlying symmetries of the original lattice model. Assuming thermal equilibrium, the original SFT is recovered from the extended formalism. However, in the general case, the nonequilibrium variational principle comprises functional derivatives off the physical parameter space. These can be carried out analytically to derive inherently causal conditional equations for the optimal physical parameters of the reference system and a computationally realizable propagation scheme is set up. As a benchmark for the numerical implementation the variational cluster approach is applied to the dynamics of a dimerized Hubbard model after fast ramps of its hopping parameters. Finally, the time-evolution of a homogeneous Hubbard model after sudden quenches and ramps of the interaction parameter is studied by means of a dynamical impurity approximation with a single bath site. Sharply separated by a critical interaction at which fast relaxation to a thermal final state is observed, two differing response regimes can be distinguished, where the

  2. Kondo lattice model: Unitary transformations, spin dynamics, strongly correlated charged modes, and vacuum instability

    OpenAIRE

    Prats, J. M.; Lopez-Aguilar, F.

    1996-01-01

    Using unitary transformations, we express the Kondo lattice Hamiltonian in terms of fermionic operators that annihilate the ground state of the interacting system and that represent the best possible approximations to the actual charged excitations. In this way, we obtain an effective Hamiltonian which, for small couplings, consists in a kinetic term for conduction electrons and holes, an RKKY-like term, and a renormalized Kondo interaction. The physical picture of the system implied by this ...

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

    KAUST Repository

    Neumann, Philipp; Neckel, Tobias

    2012-01-01

    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

  4. Lattice-Boltzmann Method with Dynamic Grid Refinement for Simulating Particle Deposition on a Single Fibre

    Directory of Open Access Journals (Sweden)

    Helmut Schomburg

    2013-03-01

    Full Text Available In this work a numerical approach to predict the deposition behaviour of nano-scale particles on the surface of a single fibre by resolving the resulting dendrite-like particle structures in detail is presented. The gas flow simulation is carried out by a two-dimensional Lattice-Boltzmann method, which is coupled with a Lagrangian approach for the particle motion. To decrease calculation time and system requirements the Lattice-Boltzmann model is extended to allow for local grid refinement. Because of the a priori unknown location of deposition, the simulation procedure starts on a coarse mesh which is then locally refined in a fully adaptive way in regions of accumulated particles. After each deposition the fluid flow is recalculated in order to resolve the coupling of the flow with the growing particle structures correctly. For the purpose of avoiding unphysical blocking of flow by growing particle dendrites the Lattice-Boltzmann method is extended to permeable cells in these regions using the Brinkmann equation. This extended deposition model is compared to simpler approaches, where the deposit has no retroaction on the flow or is treated as a solid structure. It is clear that the permeable model is most realistic and allows considering the particle deposition on a fibre as two-dimensional problem. Comprehensive simulations were conducted for analysing the importance of different parameters, i.e. free-stream velocity and particle diameter on the deposit structure. The results of this sensitivity analysis agree qualitatively well with former published numerical and experimental results. Finally the structure of the particle deposit was quantitatively characterised by using a modified fractal dimension.

  5. Tunneling dynamics of superfluid Fermi gases in an accelerating optical lattice

    International Nuclear Information System (INIS)

    Tie Lu; Xue Jukui

    2010-01-01

    The nonlinear Landau-Zener tunneling and the nonlinear Rabi oscillations of superfluid Fermi gases between Bloch bands in an accelerating optical lattice are discussed. Within the hydrodynamic theory and a two-level model, the tunneling probability of superfluid Fermi gases between Bloch bands is obtained. We find that, as the system crosses from the Bose-Einstein condensation (BEC) side to the BCS side, the tunneling rate is closely related to the particle density: when the density is smaller (larger) than a critical value, the tunneling rate at unitarity is larger (smaller) than that in the BEC limit. This is well explained in terms of an effective interaction and an effective potential. Furthermore, the nonlinear Rabi oscillations of superfluid Fermi gases between the bands are discussed by imposing a periodic modulation on the level bias and the strength of the lattice. Analytical expressions of the critical density for suppressing or enhancing the Rabi oscillations are obtained. It is shown that, as the system crosses from the BEC side to the BCS side, the critical density strongly depends on the modulation parameters (i.e., the modulation amplitude and the modulation frequency). For a fixed density, a high-frequency or low-frequency modulation can suppress or enhance the Rabi oscillations both at unitarity and in the BEC limit. For an intermediate modulation frequency, the Rabi oscillations are chaotic along the entire BEC-BCS crossover, especially, on the BCS side. Interestingly, we find that the modulation of the lattice strength only with an intermediate modulation frequency has significant effect on the Rabi oscillations both in the BEC limit and at unitarity; that is, an intermediate-frequency modulation can enhance the Rabi oscillations, especially on the BCS side.

  6. Coupled map lattice (CML) approach to power reactor dynamics (I) - preservation of normality

    International Nuclear Information System (INIS)

    Konno, H.

    1996-01-01

    An application of coupled map lattice (CML) model for simulating power fluctuations in nuclear power reactors is presented. (1) Preservation of Gaussianity in the point model is studied in a chaotic force driven Langevin equation in conjunction with the Gaussian-white noise driven Langevin equation. (2) Preservation of Guassianity is also studied in the space-dependent model with the use of a CML model near the onset of the Hopf bifurcation point. It is shown that the spatial dimensionality decreases as the maximum eigenvalue of the system increases. The result is consistent with the observation of neutron fluctuation in a BWR. (author)

  7. Lattice dynamics and central-mode phenomena in the dielectric response of ferroelectrics and related materials

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Kamba, Stanislav; Petzelt, Jan

    2004-01-01

    Roč. 308, - (2004), s. 131-192 ISSN 0015-0193 R&D Projects: GA ČR GA202/01/0612; GA AV ČR IAA1010213; GA MŠk OC 525.20 Institutional research plan: CEZ:AV0Z1010914 Keywords : phonons in crystal lattice * commensurate-incommensurate transitions * dielectric properties of solids and liquids * ferroelectricity and antiferroelectricity * niobates * tantantalates * PZT ceramics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.517, year: 2004

  8. Effect of a number of elements and thermochemical treatment on formation of colour centers in the corundum lattice

    International Nuclear Information System (INIS)

    Zhdanov, Eh.A.

    1985-01-01

    Effects of a number of elements (including the elements of the 2-nd grouo) on the formation of colour centres in the corundum lattice are studied by optical methods. It is shown that the introduction of a number of elements in the corundum lattice results in the formation of colour centrers (F + , F and other), different ions influencing (exciting) F + and F-centres energy structure in a fdifferent way which is apparently and primatiluy related to a difference in activator ion redius. Joint effect of activator and subsequet thermochemical treatment on corundum crystal optical properties is studied. Possibilities of a significant numerical increase of F + and F centres are revealed as well as the formation of new colour centres in α-Al 2 O 3 . The obtained results expand spectral characteristics of corundum-based crystals

  9. 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.

  10. Towards a coupled-cluster treatment of SU(N) lattice gauge field theory

    NARCIS (Netherlands)

    Bishop, Raymond F.; Ligterink, N.E.; Walet, Niels R.

    2006-01-01

    A consistent approach to Hamiltonian SU(N) lattice gauge field theory is developed using the maximal-tree gauge and an appropriately chosen set of angular variables. The various constraints are carefully discussed, as is a practical means for their implementation. A complete set of variables for the

  11. On the absence of pentaquark states from dynamics in strongly coupled lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Anjos, Petrus Henrique Ribeiro dos [Universidade Federal de Goias (UFG), Goiania, GO (Brazil); Veiga, Paulo Afonso Faria da; O' Carroll, Michael [Universidade de Sao Paulo (USP), SP (Brazil); Francisco Neto, Antonio [Universidade Federal de Ouro Preto (UFOP), MG (Brazil)

    2011-07-01

    Full text: We consider an imaginary time functional integral formulation of a two-flavor, 3 + 1 lattice QCD model with Wilson's action and in the strong coupling regime (with a small hopping parameter, {kappa}0, and a much smaller plaquette coupling, {beta} = 1/g{sub 0}{sup 2}, so that the quarks and glueballs are heavy). The model has local SU(3){sub c} gauge and global SU(2){sub f} flavor symmetries, and incorporates the corresponding part of the eightfold way particles: baryons (mesons) of asymptotic mass -3ln{kappa}(-2 ln {kappa}). We search for pentaquark states as meson-baryon bound states in the energy-momentum spectrum of the model, using a lattice Bethe-Salpeter equation. This equation is solved within a ladder approximation, given by the lowest nonvanishing order in {kappa} and {beta} of the Bethe-Salpeter kernel. It includes order 2 contributions with a q-barq exchange potential together with a contribution that is a local-in-space, energy-dependent potential. The attractive or repulsive nature of the exchange interaction depends on the spin of the meson-baryon states. The Bethe-Salpeter equation presents integrable singularities, forcing the couplings to be above a threshold value for the meson and the baryon to bind in a pentaquark. We analyzed all the total isospin sectors, I = 1/2/3/2/ 5/2, for the system. For all I, the net attraction resulting from the two sources of interaction is not strong enough for the meson and the baryon to bind. Thus, within our approximation, these pentaquark states are not present up to near the free meson-baryon energy threshold of - 5 ln{kappa}. This result is to be contrasted with the spinless case for which our method detects meson-baryon bound states, as well as for Yukawa effective baryon and meson field models. A physical interpretation of our results emerges from an approximate correspondence between meson-baryon bound states and negative energy states of a one-particle lattice Schroedinger Hamiltonian

  12. Computer code for the atomistic simulation of lattice defects and dynamics

    International Nuclear Information System (INIS)

    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

  13. 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.

  14. Thermodynamic Lattice Study for Preconformal Dynamics in Strongly Flavored Gauge Theory

    International Nuclear Information System (INIS)

    Miura, Kohtaroh

    2013-01-01

    By using the lattice Monte-Carlo simulation, we investigate the finite temperature chiral phase transition in color SU(3) gauge theories with various species of fundamental fermions, and discuss the signals of the (pre-)conformality at large N f (number of flavors) via their comparisons. With increasing N f , we confirm stronger fermion screening which results from a larger fermion multiplicity. We investigate a finite T step-scaling which is attributed to the uniqueness of the critical temperature (T c ) at each N f , then the vanishing step-scaling signals the emergence of the conformality around N* f ∼ 10−12. Further, motivated by the recent functional renormalization group analyses, we examine the N f dependence of T c , whose vanishing behavior indicates that the conformal phase sets in around N* f ∼ 9 − 10.

  15. Lattice calculation of heavy-light decay constants with two flavors of dynamical quarks

    International Nuclear Information System (INIS)

    Bernard, C.; Datta, S.; DeGrand, T.; DeTar, C.; Gottlieb, Steven; Heller, Urs M.; McNeile, C.; Orginos, K.; Sugar, R.; Toussaint, D.

    2002-01-01

    We present results for f B , f B s , f D , f D s and their ratios in the presence of two flavors of light sea quarks (N f =2). We use Wilson light valence quarks and Wilson and static heavy valence quarks; the sea quarks are simulated with staggered fermions. Additional quenched simulations with nonperturbatively improved clover fermions allow us to improve our control of the continuum extrapolation. For our central values the masses of the sea quarks are not extrapolated to the physical u, d masses; that is, the central values are ''partially quenched.'' A calculation using 'fat-link clover' valence fermions is also discussed but is not included in our final results. We find, for example, f B =190(7)( -17 +24 )( -2 +11 )( -0 +8 ) MeV, f B s /f B =1.16(1)(2)(2)( -0 +4 ), f D s =241(5)( -26 +27 )( -4 +9 )( -0 +5 ) MeV, and f B /f D s =0.79(2)( -4 +5 )(3)( -0 +5 ), where in each case the first error is statistical and the remaining three are systematic: the error within the partially quenched N f =2 approximation, the error due to the missing strange sea quark and to partial quenching, and an estimate of the effects of chiral logarithms at small quark mass. The last error, though quite significant in decay constant ratios, appears to be smaller than has been recently suggested by Kronfeld and Ryan, and Yamada. We emphasize, however, that as in other lattice computations to date, the lattice u,d quark masses are not very light and chiral log effects may not be fully under control

  16. Non-equilibrium lattice dynamics of one-dimensional In chains on Si(111 upon ultrafast optical excitation

    Directory of Open Access Journals (Sweden)

    T. Frigge

    2018-03-01

    Full Text Available The photoinduced structural dynamics of the atomic wire system on the Si(111-In surface has been studied by ultrafast electron diffraction in reflection geometry. Upon intense fs-laser excitation, this system can be driven in around 1 ps from the insulating (8×2 reconstructed low temperature phase to a metastable metallic (4×1 reconstructed high temperature phase. Subsequent to the structural transition, the surface heats up on a 6 times slower timescale as determined from a transient Debye-Waller analysis of the diffraction spots. From a comparison with the structural response of the high temperature (4×1 phase, we conclude that electron-phonon coupling is responsible for the slow energy transfer from the excited electron system to the lattice. The significant difference in timescales is evidence that the photoinduced structural transition is non-thermally driven.

  17. Dynamics and elastic interactions of the discrete multi-dark soliton solutions for the Kaup-Newell lattice equation

    Science.gov (United States)

    Liu, Nan; Wen, Xiao-Yong

    2018-03-01

    Under consideration in this paper is the Kaup-Newell (KN) lattice equation which is an integrable discretization of the KN equation. Infinitely, many conservation laws and discrete N-fold Darboux transformation (DT) for this system are constructed and established based on its Lax representation. Via the resulting N-fold DT, the discrete multi-dark soliton solutions in terms of determinants are derived from non-vanishing background. Propagation and elastic interaction structures of such solitons are shown graphically. Overtaking interaction phenomena between/among the two, three and four solitons are discussed. Numerical simulations are used to explore their dynamical behaviors of such multi-dark solitons. Numerical results show that their evolutions are stable against a small noise. Results in this paper might be helpful for understanding the propagation of nonlinear Alfvén waves in plasmas.

  18. Dynamic behaviour of Bose-Einstein condensates in optical lattices with two- and three-body interactions

    International Nuclear Information System (INIS)

    Chen Yan; Chen Yong; Zhang Kezhi

    2009-01-01

    We study the dynamic behaviour of Bose-Einstein condensates with two- and three-atom interactions in optical lattices with analytical and numerical methods. It is found that the steady-state relative population displays tuning-fork bifurcation when the system parameters are changed to certain critical values. In particular, the existence of the three-body interaction not only transforms the bifurcation point of the system but also greatly affects the macroscopic quantum self-trapping behaviours associated with the critically stable steady-state solution. In addition, we investigated the influence of the initial conditions, three-body interaction, and the energy bias on the macroscopic quantum self-trapping. Finally, by applying the periodic modulation on the energy bias, we observed that the relative population oscillation exhibits a process from order to chaos, via a series of period-doubling bifurcations.

  19. A Molecular Dynamics Study of the Epitaxial Growth of Metallic Nanoclusters Softly Deposited on Substrates with Very Different Lattice Parameter

    International Nuclear Information System (INIS)

    Jimenez-Saez, J C; Perez-MartIn, A M C; Jimenez-RodrIguez, J J

    2007-01-01

    The soft deposition of Cu and Au clusters on Au(001) and Cu(001) surfaces respectively is studied by constant-temperature molecular-dynamics simulations. The initial shape of the nanoclusters is icosahedral or truncated octahedral (Wulff type). Their number of atoms ranges between 12 and 1289 atoms. Bombardment energy is of the order of a few meV/atom. The atomic interactions are mimicked by a many-body potential based on the tightbinding model. The effect of the temperature as activation to get the complete epitaxy is analysed. We have found that Cu clusters manage to align their {002} planes with the substrate by increasing the temperature. However, there is not epitaxial growth in any case since the lattice becomes bcc or important stacking faults are generated. For Au clusters, the alignment of these planes is practically independent of the temperature

  20. Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

    International Nuclear Information System (INIS)

    Music, Denis; Ahuja, Rajeev; Schneider, Jochen M.

    2006-01-01

    Using first-principles methods, we have studied the electronic structure and lattice dynamics of CaPd 3 B and compared them to isostructural MgNi 3 C. CaPd 3 B possesses less electronic states at the Fermi level, but more phonon modes at low frequencies, than MgNi 3 C. According to the phonon density of states, low frequency acoustic modes are dominated by Pd states, corresponding to Ni in MgNi 3 C. Furthermore, these Pd modes show soft phonons, which may be significant for second-order phase transitions. Based on the comparison to MgNi 3 C, we suggest that the properties of these two compounds may be similar

  1. Lattice dynamics and vibration modes frequencies for substitutional impurities in InP, GaP and ZnS

    International Nuclear Information System (INIS)

    Vandevyver, Michel; Plumelle, Pierre.

    1977-01-01

    The model used is a rigid-ion model with an effective ionic charge including general interactions for nearest and next nearest neighbours and long range Coulomb interactions. It provides a good fit with available neutron data and with infrared absorption results for InP. In this model, no hypothesis is made a priori on the interatomic forces and the eleven parameters given by the model are used. A mathematical model which employs a Green's function technique in the mass defect and the nearest neighbour force constant defect approximation is used to calculate the lattice dynamics of the imperfect crystal. The frequencies of the local modes, the gap modes and the band modes, are given for isolated substitutional impurities. The same calculation is achieved for GaP and ZnS and the results are compared with infrared data [fr

  2. 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)

  3. Magneto-structural coupling and harmonic lattice dynamics in CaFe2As2 probed by Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Li Zhiwei; Ma Xiaoming; Pang Hua; Li Fashen

    2011-01-01

    In this paper we present a detailed Moessbauer spectroscopy study of the structural and magnetic properties of the undoped parent compound CaFe 2 As 2 single crystal. By fitting the temperature dependence of the hyperfine magnetic field we show that the magneto-structural phase transition is clearly first order in nature and we also deduce the compressibility of our sample to be 1.67 x 10 -2 GPa -1 . Within Landau's theory of phase transition, we further argue that the observed phase transition may stem from the strong magneto-structural coupling effect. The temperature dependence of the Lamb-Moessbauer factor shows that the paramagnetic phase and the antiferromagnetic phase exhibit similar lattice dynamics in high-frequency modes with very close Debye temperatures, Θ D ∼ 270 K.

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

    International Nuclear Information System (INIS)

    Dabhi, Shweta; Mankad, Venu; Jha, Prafulla K.

    2014-01-01

    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 3 law

  5. Lattice QCD

    International Nuclear Information System (INIS)

    Hasenfratz, P.

    1983-01-01

    The author presents a general introduction to lattice gauge theories and discusses non-perturbative methods in the gauge sector. He then shows how the lattice works in obtaining the string tension in SU(2). Lattice QCD at finite physical temperature is discussed. Universality tests in SU(2) lattice QCD are presented. SU(3) pure gauge theory is briefly dealt with. Finally, fermions on the lattice are considered. (Auth.)

  6. Polar lattice vibrations and phase transition dynamics in Pb(Zr.sub.1-x./sub.Ti.sub.x./sub.)O.sub.3./sub..

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Nuzhnyy, Dmitry; Petzelt, Jan; Jin, L.; Damjanović, D.

    2011-01-01

    Roč. 84, č. 18 (2011), 184302/1-184302/12 ISSN 1098-0121 R&D Projects: GA ČR GAP204/10/0616 Institutional research plan: CEZ:AV0Z10100520 Keywords : phonons * lattice dynamics * PZT * IR spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  7. 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.

  8. Computer code for the atomistic simulation of lattice defects and dynamics

    International Nuclear Information System (INIS)

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

    1980-04-01

    The computer code COMENT used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect properties, defect migration, and defect stability. This report documents Version IV of COMENT (models, methods, and implementation) and defines current code options. Version IV of COMENT generates only face-centered-cubic (fcc) crystal lattices. However, an effort was made to structure COMENT to allow addition of new options with a minimum of change in the existing version of the code. This document describes the calling program and thirty-two user-defined subroutines. Fourteen subroutines (ALOYORD, DASPKA, DFCT, DSLOAN, DSLOIN, EXPAND, POT1, POT2, POT3, POT4, POT5, POT6, POT7, and THRMAL) are associated with the selection of program options; only a few of these are used in any given analysis. Seven of the other subroutines (CRYSTL, IEAF, INCBOX, LABLE, MINILAT, SPEFORS, and SQUEZ are used to establish a variety of arrays and conditions required for each analysis; most of them are used once in a given calculation. The remaining eleven subroutines (DAMP, DIRECT, IDDEF, NEAF, INBIN, FILBIN, FTBIN, PAC3, UNPAC3, PACF, and UNPACF) are used many times in each calculation; the last eight of these are used many times in each time step during the integration and, therefore, are written in COMPASS (CDC assembly language). The COMPASS subroutines are described in sufficient detail to permit easy conversion to some other assembly language or to FORTRAN

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

    International Nuclear Information System (INIS)

    Dunne, Lawrence J; Manos, George

    2015-01-01

    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. (paper)

  10. Effects of iron on the lattice thermal conductivity of Earth's deep mantle and implications for mantle dynamics.

    Science.gov (United States)

    Hsieh, Wen-Pin; Deschamps, Frédéric; Okuchi, Takuo; Lin, Jung-Fu

    2018-04-17

    Iron may critically influence the physical properties and thermochemical structures of Earth's lower mantle. Its effects on thermal conductivity, with possible consequences on heat transfer and mantle dynamics, however, remain largely unknown. We measured the lattice thermal conductivity of lower-mantle ferropericlase to 120 GPa using the ultrafast optical pump-probe technique in a diamond anvil cell. The thermal conductivity of ferropericlase with 56% iron significantly drops by a factor of 1.8 across the spin transition around 53 GPa, while that with 8-10% iron increases monotonically with pressure, causing an enhanced iron substitution effect in the low-spin state. Combined with bridgmanite data, modeling of our results provides a self-consistent radial profile of lower-mantle thermal conductivity, which is dominated by pressure, temperature, and iron effects, and shows a twofold increase from top to bottom of the lower mantle. Such increase in thermal conductivity may delay the cooling of the core, while its decrease with iron content may enhance the dynamics of large low shear-wave velocity provinces. Our findings further show that, if hot and strongly enriched in iron, the seismic ultralow velocity zones have exceptionally low conductivity, thus delaying their cooling.

  11. 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

  12. Analytic treatment of nuclear spin-lattice relaxation for diffusion in a cone model

    Science.gov (United States)

    Sitnitsky, A. E.

    2011-12-01

    We consider nuclear spin-lattice relaxation rate resulted from a diffusion equation for rotational wobbling in a cone. We show that the widespread point of view that there are no analytical expressions for correlation functions for wobbling in a cone model is invalid and prove that nuclear spin-lattice relaxation in this model is exactly tractable and amenable to full analytical description. The mechanism of relaxation is assumed to be due to dipole-dipole interaction of nuclear spins and is treated within the framework of the standard Bloemberger, Purcell, Pound-Solomon scheme. We consider the general case of arbitrary orientation of the cone axis relative the magnetic field. The BPP-Solomon scheme is shown to remain valid for systems with the distribution of the cone axes depending only on the tilt relative the magnetic field but otherwise being isotropic. We consider the case of random isotropic orientation of cone axes relative the magnetic field taking place in powders. Also we consider the cases of their predominant orientation along or opposite the magnetic field and that of their predominant orientation transverse to the magnetic field which may be relevant for, e.g., liquid crystals. Besides we treat in details the model case of the cone axis directed along the magnetic field. The latter provides direct comparison of the limiting case of our formulas with the textbook formulas for free isotropic rotational diffusion. The dependence of the spin-lattice relaxation rate on the cone half-width yields results similar to those predicted by the model-free approach.

  13. A Cluster-Bethe lattice treatment for the F-center in alkali-halides

    International Nuclear Information System (INIS)

    Queiroz, S.L.A. de; Koiller, B.; Maffeo, B.; Brandi, H.S.

    1977-01-01

    The electronic structure of the F-center in alkali-halides with the NaCl structure has been studied using the Cluster-Bethe lattice method. The central cluster has been taken as constituted by the vacancy and the nearest- and second- neighbors to it, respectively, cations and anions. The optical transitions have been calculated and compared to experimental data on the location of the peak of the F-absorption band. The agreement obtained indicates that this method may be used to study properties of this defect in alkali halides [pt

  14. Local-field correction in the lattice dynamics of b.b.c. transition metals

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1984-01-01

    It is shown that the off-diagonal components of the inverse dielectric matrix which determine the local-field correction associated with s-d interactions, make contributions to the dynamical matrix for phonon dispersion in the body-centred cubic transition metals V, Nb and Ta which tend to cancel the Born-Mayer contribution, just as the diagonal components of the inverse dielectric matrix tend to cancel or screen the long-range (Coulombic) contribution. Numerical calculations show that the cancellation of the Born-Mayer contribution to the dynamical matrix by the local-field correction is such that the effective short-range interatomic potential turns out to be attractive rather than repulsive in these metals and accounts for some peculiar shapes of the major soft modes observed in these metals

  15. A rigorous treatment of the lattice renormalization problem of f$_{B}$

    CERN Document Server

    Boucaud, P; Micheli, J; Pène, O; Rossi, G C; Boucaud, Ph.

    1993-01-01

    The $B$-meson decay constant can be measured on the lattice using a $1/m_b$ expansion. To relate the physical quantity to Monte Carlo data one has to know the renormalization coefficient, $Z$, between the lattice operators and their continuum counterparts. We come back to this computation to resolve discrepancies found in previous calculations. We define and discuss in detail the renormalization procedure that allows the (perturbative) computation of $Z$. Comparing the one-loop calculations in the effective Lagrangian approach with the direct two-loop calculation of the two-point $B$-meson correlator in the limit of large $b$-quark mass, we prove that the two schemes give consistent results to order $\\alpha_s$. We show that there is, however, a renormalization prescription ambiguity that can have sizeable numerical consequences. This ambiguity can be resolved in the framework of an $O(a)$ improved calculation, and we describe the correct prescription in that case. Finally we give the numerical values of $Z$ t...

  16. Dynamic aperture calculation for 100 GeV Au-Au and 250 GeV pp lattices with near third order resonance working point

    International Nuclear Information System (INIS)

    Gu, X.; Luo, Y.; Fischer, W.

    2010-01-01

    In the preparation for the 2011 RHIC 250 GeV polarized proton (pp) run, both experiment and simulation were carried out to investigate the possibility to accelerate the proton beam with a vertical tune near 2/3. It had been found experimentally in Run-9 that accelerating the proton beam with a vertical tune close to 2/3 will greatly benefit the transmission of the proton polarization. In this note, we report the calculated dynamic apertures with the 100 GeV Au run and 250 GeV proton run lattices with vertical tunes close to the third order resonance. We will compare the third order resonance band width between the beam experiment and the simulation with the 100 GeV Au lattices. And we also will compare the calculated resonance band width between the 100 GeV Au and 250 GeV proton run lattices.

  17. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    International Nuclear Information System (INIS)

    Antipov, S.A.; Nagaitsev, S.; Valishev, A.

    2017-01-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R and 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 has both beneficial (improved Landau damping) and harmful properties, such as a resonant behavior and a reduction of the dynamic aperture. One of the research goals at the IOTA ring is to achieve a large betatron tune spread, while retaining a large dynamic aperture, using conventional octupole magnets in a special but realistic accelerator configuration. The configuration, although not integrable by design, approximates an autonomous 2D Hamiltonian system. In this paper, 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 enhancing Landau damping in high intensity machines.

  18. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    Science.gov (United States)

    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 has both beneficial (improved Landau damping) and harmful properties, such as a resonant behavior and a reduction of the dynamic aperture. One of the research goals at the IOTA ring is to achieve a large betatron tune spread, while retaining a large dynamic aperture, using conventional octupole magnets in a special but realistic accelerator configuration. The configuration, although not integrable by design, approximates an autonomous 2D Hamiltonian system. In this paper, 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 enhancing Landau damping in high intensity machines.

  19. 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.

  20. 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.

  1. Possible in-lattice confinement fusion (LCF). Dynamic application of atomic and nuclear data

    International Nuclear Information System (INIS)

    Kawarasaki, Yuuki

    1995-01-01

    New scheme of a nuclear fusion reactor system is proposed, the basic concept of which comes from ingenious combination of hitherto developed techniques and verified facts; 1) so-called cold fusion (CF), 2) plasma of both magnetic confinement fusion (MCF) and inertial confinement fusion (ICF), and 3) accelerator-based D-T(D) neutron source. Details of the LCF reactor physics require dynamics of atomic data as well as nuclear data; interaction of ions with matters in solid and the problems of radiation damage. (author)

  2. 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.

  3. Theory of spin and lattice wave dynamics excited by focused laser pulses

    Science.gov (United States)

    Shen, Ka; Bauer, Gerrit E. W.

    2018-06-01

    We develop a theory of spin wave dynamics excited by ultrafast focused laser pulses in a magnetic film. We take into account both the volume and surface spin wave modes in the presence of applied, dipolar and magnetic anisotropy fields and include the dependence on laser spot exposure size and magnetic damping. We show that the sound waves generated by local heating by an ultrafast focused laser pulse can excite a wide spectrum of spin waves (on top of a dominant magnon–phonon contribution). Good agreement with recent experiments supports the validity of the model.

  4. 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

  5. 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.

  6. Quantum dynamics of atoms in a resonator-generated optical lattice

    International Nuclear Information System (INIS)

    Maschler, C.; Ritsch, H.

    2005-01-01

    Full text: We investigate the quantum motion of coherently driven ultracold atoms in the field of a damped high-Q optical cavity mode. The laser field is chosen far detuned from the atomic transition but close to a cavity resonance, so that spontaneous emission is strongly suppressed but a coherent field builds up in the resonator by stimulated scattering. On one hand the shape of the atomic wave function determines the field dynamics via the magnitude of the scattering and the effective refractive index the atoms create for the mode. The mode intensity on the other hand determines the optical dipole force on the atoms.The system shows rich atom-field dynamics including self organization, self-trapping, cooling or heating. In the limit of deep trapping we are able to derive a system of closed, coupled equations for a finite set of atomic expectation values and the field. This allows us to determine the self-consistent ground state of the system as well as the eigenfrequencies and damping rates for excitations. To treat several atoms in more detail we introduce the Bose-Hubbard model. This allows us to investigate several aspects of the quantum motion of the atoms inside the cavity. (author)

  7. 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.

  8. Dynamic magnetic properties of the mixed spin-1 and spin-3/2 Ising system on a two-layer square lattice

    International Nuclear Information System (INIS)

    Temizer, Ümüt

    2014-01-01

    In this study, the dynamic critical behavior of the mixed spin-1 and spin-3/2 Ising system on a bilayer square lattice is studied by using the Glauber-type stochastic dynamics for both ferromagnetic/ferromagnetic (FM/FM) and antiferromagnetic/ferromagnetic (AFM/FM) interactions in the presence of a time-varying external magnetic field. The dynamic equations describing the time-dependencies of the average magnetizations are derived from the Master equation. The phases in the system are obtained by solving these dynamic equations. The temperature dependence of the dynamic magnetizations is investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions and to obtain the dynamic phase transition temperatures. The dynamic phase diagrams are constructed in seven different planes for both FM/FM and AFM/FM interactions and the effects of the related interaction parameters on the dynamic phase diagrams are examined. It is found that the dynamic phase diagrams display many dynamic critical points, such as tricritical point, triple point (TP), quadruple point (QP), double critical end point (B), multicritical point (A) and tetracritical point (M). Moreover, the reentrant behavior is observed for AFM/FM interaction in the system. - Highlights: • The mixed spin (1, 3/2) Ising system is studied on a two-layer square lattice. • The Glauber transition rates are employed to construct the dynamic equations. • The dynamic phase diagrams are presented in seven different planes. • The system displays many dynamic critical points. • The reentrant behavior is observed for AFM/FM interaction

  9. System dynamics in complex psychiatric treatment organizations.

    Science.gov (United States)

    Rosenheck, R

    1988-05-01

    One of the major challenges facing contemporary psychiatry is the coordination of diverse services through organizational integration. With increasing frequency, psychiatric treatment takes place in complex treatment systems composed of multiple inpatient and outpatient programs. Particularly in public health care systems serving the chronically ill, contemporary practice demands a broad spectrum of programs, often geographically dispersed, that include crisis intervention teams, day treatment programs, substance abuse units, social rehabilitation programs and halfway houses (Bachrach 1983; Turner and TenHoor 1978). Individualized treatment planning often requires that a particular patient participate in two or more specialized programs either simultaneously or in a specified sequence. As a consequence of this specialization, treatment fragmentation has emerged as a significant clinical problem, and continuity of care has been highlighted as a valuable but elusive ingredient of optimal treatment. This paper will describe the dynamic interactions that result when several such programs are united under a common organizational roof. Using a large VA Psychiatry Service as an example, I will outline the hierarchical structure characteristic of such an organization, as well as the persistent pulls toward both integration and fragmentation that influence its operation.

  10. First principles study on structural, lattice dynamical and thermal properties of BaCeO3

    Science.gov (United States)

    Zhang, Qingping; Ding, Jinwen; He, Min

    2017-09-01

    BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

  11. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela; Harb, Moussab; Del Gobbo, Silvano; Vashishta, Manish; Takanabe, Kazuhiro

    2015-01-01

    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.

  12. 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.

  13. Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite. alpha. -Mg sub 2 SiO sub 4

    Energy Technology Data Exchange (ETDEWEB)

    Pilati, T.; Bianchi, R. (Consiglio Nazionale delle Ricerche, Milan (Italy). Centro per lo Studio delle Relazioni tra Struttura e Reattivita' Chimica); Gramaccioli, C.M. (Milan Univ. (Italy). Dipt. di Scienze della Terra)

    1990-06-01

    As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg{sub 2}SiO{sub 4}, an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO{sub 4} group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.).

  14. Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite α-Mg2SiO4

    International Nuclear Information System (INIS)

    Pilati, T.; Bianchi, R.; Gramaccioli, C.M.

    1990-01-01

    As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg 2 SiO 4 , an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO 4 group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.)

  15. Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

    Science.gov (United States)

    Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

    Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

  16. Neutron scattering study on the spin dynamics of the two dimensional square lattice antiferromagnet, La2NiO4

    International Nuclear Information System (INIS)

    Nakajima, Kenji; Yamada, Kazuyoshi; Hosoya, Syoichi; Endoh, Yasuo; Omata, Tomoya; Arai, Masatoshi; Taylor, A.

    1993-01-01

    The spin dynamics of an S = 1, two dimensional (2D) square lattice antiferromagnet, La 2 NiO 4 was studied by neutron scattering experiments in wide energy (E N ), the spin wave excitations of La 2 NiO 4 are well described by a classical spin wave theory. The nearest-neighbor-exchange coupling constant, the in-plane and the out-of-plane anisotropy constants at 10 K were determined to be 28.7±0.7 meV, 0.10±0.02 meV and 1.26±0.12 meV, respectively. Above T N , the 2D spin fluctuation was observed over 600 K. The critical slowing down behavior of the fluctuation was observed in the enhancement of the low energy component toward T N . On the other hand, the high energy component is hardly affected by the three dimensional magnetic transition and still exists even at T N as observed in La 2 CuO 4 . The spin correlation length and the static structure factor at the 2D zone center were measured and compared with theoretical calculations for 2D Heisenberg antiferromagnets. (author)

  17. Lattice Dynamics of Magnesium; Dynamique de Reseau du Magnesium; Dinamika reshetki magniya; Dinamica Reticular del Magnesio

    Energy Technology Data Exchange (ETDEWEB)

    Iyengar, P. K.; Venkataraman, G.; Vuayaraghavan, P. R.; Roy, A. P. [Atomic Energy Establishment Trombay, Bombay (India)

    1965-04-15

    A group theoretical analysis of modes of vibrations in hexagonal close-packed lattices has been made. The results have been used to classify the phonons at some special points in the Brillouin zone and factorized the secular determinant. Dispersion relations for phonons in magnesium along the two symmetry directions [0001] and [0110] have been measured (at room temperature) more accurately than reported earlier. The measurements have been made using a triple-axis spectrometer and a ''window filter'' spectrometer, both operated in the ''constant-Q'' mode. The results are compared with calculations based on three- and four-neighbour axially symmetric models. It is observed that the four-neighbour model gives a reasonably good description of the data. Even better agreement is obtained with a four-neighbour tensor force model. The force constants derived from the experiment have been used to compute the frequency distribution. (author) [French] Les auteurs ont procede a une analyse theorique par groupe des niodes de vibration dans les reseaux a structure hexagonale compacte. Ils ont utilise les resultats pour classer les phonons en des points particuliers de la zone de Brillouin et analyser mathematiquement le determinant seculaire. Afin d'etablir les relations de dispersion pour les phonons du magnesium dans les deux directions de symetrie [0001] et [0110] (a la temperature ambiante), ils ont fait des mesures plus precises que celles qui ont ete signalees jusqu'a present. A cet effet, ils ont utilise un spectrometre triaxial et un spectrometre avec 'filtre a fenetre', l'un et l'autre dans le mode de 'Q constant'. Ils ont compare les resultats aux calculs fondes sur des modeles a symetrie axiale faisant intervenir les troisieme et quatrieme voisins. Ils ont constate que le deuxieme de ces modeles fournit une assez bonne description des donnees. Un modele de forces tensorielles englobant le quatrieme voisin assure une concordance encore meilleure. Les auteurs ont

  18. Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

    International Nuclear Information System (INIS)

    Malrieu, Jean-Paul

    2012-01-01

    Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.

  19. Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

    Science.gov (United States)

    Malrieu, Jean-Paul

    2012-06-01

    Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.

  20. 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

    2016-01-01

    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. PMID:26928396

  1. Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

    International Nuclear Information System (INIS)

    Temizer, Umuet; Keskin, Mustafa; Canko, Osman

    2009-01-01

    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 D 0 >3.8275, H 0 is the magnetic field amplitude, the compensation effect does not appear in the system.

  2. Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

    Energy Technology Data Exchange (ETDEWEB)

    Temizer, Umuet [Department of Physics, Bozok University, 66100 Yozgat (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

    2009-10-15

    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 {sigma}=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 D<2.835 and H{sub 0}>3.8275, H{sub 0} is the magnetic field amplitude, the compensation effect does not appear in the system.

  3. Rydberg dressing of atoms in optical lattices

    Science.gov (United States)

    Macrı, T.; Pohl, T.

    2014-01-01

    We study atoms in optical lattices whose electronic ground state is off-resonantly coupled to a highly excited state with strong binary interactions. We present a time-dependent treatment of the resulting quantum dynamics, which—contrary to recent predictions [36 Li, Ates, and Lesanovsky, Phys. Rev. Lett. 110, 213005 (2013), 10.1103/PhysRevLett.110.213005]—proves that the strong repulsion between the weakly admixed Rydberg states does not lead to atomic trap loss. This finding provides an important basis for creating and manipulating coherent long-range interactions in optical lattice experiments.

  4. He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

    International Nuclear Information System (INIS)

    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

  5. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    International Nuclear Information System (INIS)

    Halverson, Thomas; Poirier, Bill

    2012-01-01

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a “weylet” basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality—the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  6. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    Energy Technology Data Exchange (ETDEWEB)

    Halverson, Thomas; Poirier, Bill [Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States)

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality-the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  7. Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

    Science.gov (United States)

    Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

    2018-04-05

    Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

  8. Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu; Ohnuma, Toshiharu [Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196 (Japan)

    2016-08-14

    The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

  9. Lattice dynamics of cubic Cs2NaLnX6 and CsNaLn1-xLn'xX6 elpasolites

    International Nuclear Information System (INIS)

    Acevedo, R.; Poblete, V.; Alzamora, R.; Venegas, R.; Navarro, G.; Henriquez, C.

    1999-01-01

    Crystal lattice dynamics of stoichiometric Cs 2 NaLnX 6 and nonstoichiometric CsNaLn 1-x Ln' x X 6 , 0.01 ≤ x ≤ 0.10, Ln and Ln' are trivalent positive lanthanide ions and X is chlorine or bromine, were studied.. Phonon dispersion relations were computed for similar compound, Cs 2 UBr 6 , and vibronic absorption spectra with reduced number of required input parameters are considered on the basis of proposed model. (author)

  10. Computation of transitional flow past a circular cylinder using multiblock lattice Boltzmann method with a dynamic subgrid scale model

    International Nuclear Information System (INIS)

    Premnath, Kannan N; Pattison, Martin J; Banerjee, Sanjoy

    2013-01-01

    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)

  11. 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)

  12. 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.

  13. Inelastic neutron scattering and lattice dynamics of ZrO2, Y2O3 and ThSiO4

    International Nuclear Information System (INIS)

    Bose, Preyoshi P.; Mittal, R.; Choudhury, N.; Chaplot, S.L.

    2008-01-01

    Zirconia (ZrO 2 ), yttria (Y 2 O 3 ) and thorite (ThSiO 4 ) 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. (author)

  14. Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

    International Nuclear Information System (INIS)

    Deligoz, E.; Colakoglu, K.; Ciftci, Y. O.

    2012-01-01

    Structural and lattice dynamical properties of ReB 2 , RuB 2 , and OsB 2 in the ReB 2 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 presented. The obtained results are in good agreement with the available experimental and theoretical data

  15. QT dynamics during treatment with sertindole

    DEFF Research Database (Denmark)

    Nielsen, Jimmi; Wang, Fan; Graff, Claus

    2015-01-01

    be revealed by dynamic measures of the QT interval such as the ratio of QT variability to heart rate variability (variability ratio [VR]). The aim of this study was to investigate the effect of sertindole on QT dynamics. METHODS: QTc and the VR were assessed in an observational study using 24-hour Holter...... monitoring at baseline and after 3 weeks of treatment with sertindole 16 mg. The VR was calculated by dividing the standard deviation of QT intervals with the standard deviation of heart rates. Outcome measures were compared using paired t-test. RESULTS: A total of 18 patients participated in the study, two...... were excluded from further analysis due to low amplitude of the T-wave. When patients were shifted to sertindole, the VR increased from 0.192 (SD 0.045) to 0.223 (SD 0.061), p = 0.02. The QTcF interval increased from 388 (SD 16) to 403 ms (SD 14), p = 0.002. There was no difference in heart rate 78 bpm...

  16. Void lattices

    International Nuclear Information System (INIS)

    Chadderton, L.T.; Johnson, E.; Wohlenberg, T.

    1976-01-01

    Void lattices in metals apparently owe their stability to elastically anisotropic interactions. An ordered array of voids on the anion sublattice in fluorite does not fit so neatly into this scheme of things. Crowdions may play a part in the formation of the void lattice, and stability may derive from other sources. (Auth.)

  17. Lattice dynamics of terbium

    DEFF Research Database (Denmark)

    Houmann, Jens Christian Gylden; Nicklow, R.M.

    1970-01-01

    The frequency-wave-vector dispersion relation for the normal modes of vibration of terbium at room temperature has been measured by means of slow-neutron inelastic scattering techniques. The triple-axis spectrometer at the Oak Ridge high flux isotope reactor was used, mostly in the constant-Q mode...

  18. Lattice dynamics of terbium

    DEFF Research Database (Denmark)

    Houmann, Jens Christian Gylden; Nicklow, R.M.

    1969-01-01

    Abstract only given substantially as follows. Neutron diffraction results are presented for the phonon dispersion relation of terbium......Abstract only given substantially as follows. Neutron diffraction results are presented for the phonon dispersion relation of terbium...

  19. Lattice dynamics of BCCD

    Czech Academy of Sciences Publication Activity Database

    Hlinka, Jiří

    2000-01-01

    Roč. 236, - (2000), s. 145-155 ISSN 0015-0193 R&D Projects: GA ČR GA202/99/D066; GA AV ČR IAA1010828 Institutional research plan: CEZ:AV0Z1010914 Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.547, year: 2000

  20. Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K₈Si46 under High Pressure.

    Science.gov (United States)

    Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

    2016-07-25

    For a further understanding of the phase transitions mechanism in type-I silicon clathrates K₈Si 46 , 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 K₈Si 46 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 K₈Si 46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K₈Si 46 under different temperature and pressure were also predicted.

  1. 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.

  2. The Structural, Dielectric, Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX (X=S, Se, Te) from First-Principles Analysis

    International Nuclear Information System (INIS)

    Feng Shi-Quan; Li Jun-Yu; Cheng Xin-Lu

    2015-01-01

    The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX (X=S, Se, Te) are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the published experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal optical-transverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX (X=S, Se, Te) are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX (X=S, Se, Te) and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat C_v. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R. (paper)

  3. Lattice fermions

    International Nuclear Information System (INIS)

    Randjbar-Daemi, S.

    1995-12-01

    The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if Γ/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs

  4. Lattice fermions

    Energy Technology Data Exchange (ETDEWEB)

    Randjbar-Daemi, S

    1995-12-01

    The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if {Gamma}/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs.

  5. Wave-function analysis of dynamic cancellation of ac Stark shifts in optical lattice clocks by use of pulsed Raman and electromagnetically-induced-transparency techniques

    International Nuclear Information System (INIS)

    Yoon, Tai Hyun

    2007-01-01

    We study analytically the dynamic cancellation of ac Stark shift in the recently proposed pulsed electromagnetically-induced-transparency (EIT-)Raman optical lattice clock based on the wave-function formalism. An explicit expression for the time evolution operator corresponding to the effective two-level interaction Hamiltonian has been obtained in order to explain the atomic phase shift cancellation due to the ac Stark shift induced by the time-separated laser pulses. We present how to determine an optimum value of the common detuning of the driving fields at which the atomic phase shift cancels completely with the parameters for the practical realization of the EIT-Raman optical lattice clock with alkaline-earth-metal atoms

  6. Lattice strings

    International Nuclear Information System (INIS)

    Thorn, C.B.

    1988-01-01

    The possibility of studying non-perturbative effects in string theory using a world sheet lattice is discussed. The light-cone lattice string model of Giles and Thorn is studied numerically to assess the accuracy of ''coarse lattice'' approximations. For free strings a 5 by 15 lattice seems sufficient to obtain better than 10% accuracy for the bosonic string tachyon mass squared. In addition a crude lattice model simulating string like interactions is studied to find out how easily a coarse lattice calculation can pick out effects such as bound states which would qualitatively alter the spectrum of the free theory. The role of the critical dimension in obtaining a finite continuum limit is discussed. Instead of the ''gaussian'' lattice model one could use one of the vertex models, whose continuum limit is the same as a gaussian model on a torus of any radius. Indeed, any critical 2 dimensional statistical system will have a stringy continuum limit in the absence of string interactions. 8 refs., 1 fig. , 9 tabs

  7. 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

  8. Dynamics of attractively interacting Fermi atoms in one-dimensional optical lattices: Non-equilibrium simulations of fermion superfluidity

    Energy Technology Data Exchange (ETDEWEB)

    Okumura, M., E-mail: okumura.masahiko@jaea.go.j [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Onishi, H. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Yamada, S. [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Machida, M. [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan) and JST, TRIP, Sambancho Chiyoda-ku, Tokyo 102-0075 (Japan)

    2010-12-15

    We study center of mass (CoM) motions of attractively interacting fermionic atoms loaded on an one-dimensional optical lattice confined by a harmonic potential at zero temperature by using adaptive time-dependent density-matrix renormalization-group method. We find that the CoM motions in weak and strong attraction show underdamped and overdamped motions, respectively, which are consistent with the experimental results of the CoM motion in the three-dimensional optical lattice. In addition, we find spin-imbalance effects on the CoM motion, which slow the CoM motion down.

  9. Reactor lattice codes

    International Nuclear Information System (INIS)

    Kulikowska, T.

    2001-01-01

    The description of reactor lattice codes is carried out on the example of the WIMSD-5B code. The WIMS code in its various version is the most recognised lattice code. It is used in all parts of the world for calculations of research and power reactors. The version WIMSD-5B is distributed free of charge by NEA Data Bank. The description of its main features given in the present lecture follows the aspects defined previously for lattice calculations in the lecture on Reactor Lattice Transport Calculations. The spatial models are described, and the approach to the energy treatment is given. Finally the specific algorithm applied in fuel depletion calculations is outlined. (author)

  10. Water droplet dynamic behavior during removal from a proton exchange membrane fuel cell gas diffusion layer by Lattice-Boltzmann method

    Energy Technology Data Exchange (ETDEWEB)

    Molaeimanesh, Golamreza; Akbari, Mohammad Hadi [Shiraz University, Shiraz (Iran, Islamic Republic of)

    2014-04-15

    A major challenge in the application of proton exchange membrane fuel cells (PEMFCs) is water management, with the flooding of electrodes as the main issue. The Lattice-Boltzmann method (LBM) is a relatively new technique that is superior in modeling the dynamic interface of multiphase fluid flow in complex microstructures such as non-homogeneous and anisotropic porous media of PEMFC electrodes. In this study, the dynamic behavior of a water droplet during removal from gas diffusion layer (GDL) of a PEMFC electrode with interdigitated flow field is simulated using LBM. The effects of GDL wettability and its spanwise and transverse gradients on the removal process are investigated. The results demonstrate great influence of wettability and its spanwise and transverse gradients on the dynamic behavior of droplets during the removal process. Although increasing the hydrophobicity of GDL results in better droplet removal, its increase beyond a critical value does not show a significant effect.

  11. ISABELLE lattice

    International Nuclear Information System (INIS)

    Smith, L.

    1975-01-01

    An analysis is given of a number of variants of the basic lattice of the planned ISABELLE storage rings. The variants were formed by removing cells from the normal part of the lattice and juggling the lengths of magnets, cells, and insertions in order to maintain a rational relation of circumference to that of the AGS and approximately the same dispersion. Special insertions, correction windings, and the working line with nonlinear resonances are discussed

  12. Dynamic magnetic behavior of the mixed spin (2, 5/2) Ising system with antiferromagnetic/antiferromagnetic interactions on a bilayer square lattice

    International Nuclear Information System (INIS)

    Ertaş Mehmet; Keskin Mustafa

    2013-01-01

    Using the mean-field theory and Glauber-type stochastic dynamics, we study the dynamic magnetic properties of the mixed spin (2, 5/2) Ising system for the antiferromagnetic/antiferromagnetic (AFM/AFM) interactions on the bilayer square lattice under a time varying (sinusoidal) magnetic field. The time dependence of average magnetizations and the thermal variation of the dynamic magnetizations are examined to calculate the dynamic phase diagrams. The dynamic phase diagrams are presented in the reduced temperature and magnetic field amplitude plane and the effects of interlayer coupling interaction on the critical behavior of the system are investigated. We also investigate the influence of the frequency and find that the system displays richer dynamic critical behavior for higher values of frequency than that of the lower values of it. We perform a comparison with the ferromagnetic/ferromagnetic (FM/FM) and AFM/FM interactions in order to see the effects of AFM/AFM interaction and observe that the system displays richer and more interesting dynamic critical behaviors for the AFM/AFM interaction than those for the FM/FM and AFM/FM interactions. (general)

  13. 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

    2013-06-21

    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)]. 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.

  14. 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"

  15. Spatiotemporal complexity in coupled map lattices

    International Nuclear Information System (INIS)

    Kaneko, Kunihiko

    1986-01-01

    Some spatiotemporal patterns of couple map lattices are presented. The chaotic kink-like motions are shown for the phase motion of the coupled circle lattices. An extension of the couple map lattice approach to Hamiltonian dynamics is briefly reported. An attempt to characterize the high-dimensional attractor by the extension of the correlation dimension is discussed. (author)

  16. Magnetic field effects on ultrafast lattice compression dynamics of Si(111) crystal when excited by linearly-polarized femtosecond laser pulses

    Science.gov (United States)

    Hatanaka, Koji; Odaka, Hideho; Ono, Kimitoshi; Fukumura, Hiroshi

    2007-03-01

    Time-resolved X-ray diffraction measurements of Si (111) single crystal are performed when excited by linearly-polarized femtosecond laser pulses (780 nm, 260 fs, negatively-chirped, 1 kHz) under a magnetic field (0.47 T). Laser fluence on the sample surface is 40 mJ/cm^2, which is enough lower than the ablation threshold at 200 mJ/cm^2. Probing X-ray pulses of iron characteristic X-ray lines at 0.193604 and 0.193998 nm are generated by focusing femtosecond laser pulses onto audio-cassette tapes in air. Linearly-polarized femtosecond laser pulse irradiation onto Si(111) crystal surface induces transient lattice compression in the picosecond time range, which is confirmed by transient angle shift of X-ray diffraction to higher angles. Little difference of compression dynamics is observed when the laser polarization is changed from p to s-pol. without a magnetic field. On the other hand, under a magnetic field, the lattice compression dynamics changes when the laser is p-polarized which is vertical to the magnetic field vector. These results may be assigned to photo-carrier formation and energy-band distortion.

  17. Lattice dynamics approach to determine the dependence of the time-of-flight of transversal polarized acoustic waves on external stress

    Science.gov (United States)

    Tarar, K. S.; Pluta, M.; Amjad, U.; Grill, W.

    2011-04-01

    Based on the lattice dynamics approach the dependence of the time-of-flight (TOF) on stress has been modeled for transversal polarized acoustic waves. The relevant dispersion relation is derived from the appropriate mass-spring model together with the dependencies on the restoring forces including the effect of externally applied stress. The lattice dynamics approach can also be interpreted as a discrete and strictly periodic lumped circuit. In that case the modeling represents a finite element approach. In both cases the properties relevant for wavelengths large with respect to the periodic structure can be derived from the respective limit relating also to low frequencies. The model representing a linear chain with stiffness to shear and additional stiffness introduced by extensional stress is presented and compared to existing models, which so far represent each only one of the effects treated here in combination. For a string this effect is well known from musical instruments. The counteracting effects are discussed and compared to experimental results.

  18. Supersymmetric lattices

    International Nuclear Information System (INIS)

    Catterall, Simon

    2013-01-01

    Discretization of supersymmetric theories is an old problem in lattice field theory. It has resisted solution until quite recently when new ideas drawn from orbifold constructions and topological field theory have been brought to bear on the question. The result has been the creation of a new class of lattice gauge theory in which the lattice action is invariant under one or more supersymmetries. The resultant theories are local and free of doublers and in the case of Yang-Mills theories also possess exact gauge invariance. In principle they form the basis for a truly non-perturbative definition of the continuum supersymmetric field theory. In this talk these ideas are reviewed with particular emphasis being placed on N = 4 super Yang-Mills theory.

  19. Epistemological and Treatment Implications of Nonlinear Dynamics

    Science.gov (United States)

    Stein, A. H.

    The treatment implications of understanding mind as solely epiphenomenal to nonlinearly founded neurobiology are discussed. G. Klimovsky's epistemological understanding of psychoanalysis as a science is rejected and treatment approaches integrating W. R. Bion's and D. W. Winnicott's work are supported.

  20. Statistical hydrodynamics of lattice-gas automata

    OpenAIRE

    Grosfils, Patrick; Boon, Jean-Pierre; Brito López, Ricardo; Ernst, M. H.

    1993-01-01

    We investigate the space and time behavior of spontaneous thermohydrodynamic fluctuations in a simple fluid modeled by a lattice-gas automaton and develop the statistical-mechanical theory of thermal lattice gases to compute the dynamical structure factor, i.e., the power spectrum of the density correlation function. A comparative analysis of the theoretical predictions with our lattice gas simulations is presented. The main results are (i) the spectral function of the lattice-gas fluctuation...

  1. Unquenched lattice upsilon spectroscopy

    International Nuclear Information System (INIS)

    Marcantonio, L.M.

    2001-03-01

    A non-relativistic effective theory of QCD (NRQCD) is used in calculations of the upsilon spectrum. Simultaneous multi-correlation fitting routines are used to yield lattice channel energies and amplitudes. The lattice configurations used were both dynamical, with two flavours of sea quarks included in the action; and quenched, with no sea quarks. These configurations were generated by the UKQCD collaboration. The dynamical configurations used were ''matched'', having the same lattice spacing, but differing in the sea quark mass. Thus, it was possible to analyse trends of observables with sea quark mass, in the certainty that the trend isn't partially due to varying lattice spacing. The lattice spacing used for spectroscopy was derived from the lattice 1 1 P 1 - 1 3 S 1 splitting. On each set of configurations two lattice bare b quark masses were used, giving kinetic masses bracketing the physical Υ mass. The only quantity showing a strong dependence on these masses was the hyperfine splitting, so it was interpolated to the real Υ mass. The radial and orbital splittings gave good agreement with experiment. The hyperfine splitting results showed a clear signal for unquenching and the dynamical hyperfine splitting results were extrapolated to a physical sea quark mass. This result, combined with the quenched result yielded a value for the hyperfine splitting at n f = 3, predicting an η b mass of 9.517(4) GeV. The NRQCD technique for obtaining a value of the strong coupling constant in the M-barS-bar scheme was followed. Using quenched and dynamical results a value was extrapolated to n f = 3. Employing a three loop beta function to run the coupling, with suitable matching conditions at heavy quark thresholds, the final result was obtained for n f = 5 at a scale equal to the Z boson mass. This result was α(5)/MS(Mz)=0.110(4). Two methods for finding the mass of the b quark in the MS scheme were employed. The results of both methods agree within error but the

  2. Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

    Science.gov (United States)

    Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

    2018-01-01

    In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

  3. Upper and lower Higgs boson mass bounds from a lattice Higgs-Yukawa model with dynamical overlap fermions

    International Nuclear Information System (INIS)

    Gerhold, Philipp; Jansen, Karl

    2009-12-01

    We study a lattice Higgs-Yukawa model emulating the same Higgs-fermion coupling structure as in the Higgs sector of the electroweak Standard Model, in particular, obeying a Ginsparg- Wilson version of the underlying SU(2) L x U(1) Y symmetry, being a global symmetry here due to the neglection of gauge fields in this model. In this paper we present our results on the cutoffdependent upper Higgs boson mass bound at several selected values of the cutoff parameter Λ. (orig.)

  4. 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

    2015-10-05

    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.

  5. One- and two-dimensional gap solitons and dynamics in the PT-symmetric lattice potential and spatially-periodic momentum modulation

    Science.gov (United States)

    Chen, Yong; Yan, Zhenya; Li, Xin

    2018-02-01

    The influence of spatially-periodic momentum modulation on beam dynamics in parity-time (PT) symmetric optical lattice is systematically investigated in the one- and two-dimensional nonlinear Schrödinger equations. In the linear regime, we demonstrate that the momentum modulation can alter the first and second PT thresholds of the classical lattice, periodically or regularly change the shapes of the band structure, rotate and split the diffraction patterns of beams leading to multiple refraction and emissions. In the Kerr-nonlinear regime for one-dimension (1D) case, a large family of fundamental solitons within the semi-infinite gap can be found to be stable, even beyond the second PT threshold; it is shown that the momentum modulation can shrink the existing range of fundamental solitons and not change their stability. For two-dimension (2D) case, most solitons with higher intensities are relatively unstable in their existing regions which are narrower than those in 1D case, but we also find stable fundamental solitons corroborated by linear stability analysis and direct beam propagation. More importantly, the momentum modulation can also utterly change the direction of the transverse power flow and control the energy exchange among gain or loss regions.

  6. Lattice gas cellular automata and lattice Boltzmann models an introduction

    CERN Document Server

    Wolf-Gladrow, Dieter A

    2000-01-01

    Lattice-gas cellular automata (LGCA) and lattice Boltzmann models (LBM) are relatively new and promising methods for the numerical solution of nonlinear partial differential equations. The book provides an introduction for graduate students and researchers. Working knowledge of calculus is required and experience in PDEs and fluid dynamics is recommended. Some peculiarities of cellular automata are outlined in Chapter 2. The properties of various LGCA and special coding techniques are discussed in Chapter 3. Concepts from statistical mechanics (Chapter 4) provide the necessary theoretical background for LGCA and LBM. The properties of lattice Boltzmann models and a method for their construction are presented in Chapter 5.

  7. Matter-wave bright solitons in effective bichromatic lattice potentials

    Indian Academy of Sciences (India)

    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 ...

  8. Lattice calculation of the Isgur-Wise functions {tau}{sub 1/2} and {tau}{sub 3/2} with dynamical quarks

    Energy Technology Data Exchange (ETDEWEB)

    Blossier, Benoit [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Paris-Sud XI Univ., 91 - Orsay (France). Lab. de Physique Theorique; Wagner, Marc [Humboldt Univ. Berlin (Germany). Inst. fuer Physik; Pene, Olivier [Paris-Sud XI Univ., 91 - Orsay (France). Lab. de Physique Theorique

    2009-03-15

    We perform a dynamical lattice computation of the Isgur-Wise functions {tau}{sub 1/2} and {tau}{sub 3/2} at zero recoil. We consider three different light quark masses corresponding to 300 MeV

  9. Unconventional spin dynamics in the honeycomb-lattice material α -RuCl3 : High-field electron spin resonance studies

    Science.gov (United States)

    Ponomaryov, A. N.; Schulze, E.; Wosnitza, J.; Lampen-Kelley, P.; Banerjee, A.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Kolezhuk, A. K.; Zvyagin, S. A.

    2017-12-01

    We present high-field electron spin resonance (ESR) studies of the honeycomb-lattice material α -RuCl3 , a prime candidate to exhibit Kitaev physics. Two modes of antiferromagnetic resonance were detected in the zigzag ordered phase, with magnetic field applied in the a b plane. A very rich excitation spectrum was observed in the field-induced quantum paramagnetic phase. The obtained data are compared with the results of recent numerical calculations, strongly suggesting a very unconventional multiparticle character of the spin dynamics in α -RuCl3 . The frequency-field diagram of the lowest-energy ESR mode is found consistent with the behavior of the field-induced energy gap, revealed by thermodynamic measurements.

  10. Lattice QCD: Status and Prospect

    International Nuclear Information System (INIS)

    Ukawa, Akira

    2006-01-01

    A brief review is given of the current status and near-future prospect of lattice QCD studies of the Standard Model. After summarizing a bit of history, we describe current attempts toward inclusion of dynamical up, down and strange quarks. Recent results on the light hadron mass spectrum as well as those on the heavy quark quantities are described. Recent work on lattice pentaquark search is summarized. We touch upon the PACS-CS Project for building our next machine for lattice QCD, and conclude with a summary of computer situation and the physics possibilities over the next several years

  11. 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.

  12. Analytical evaluation on dynamical response characteristics of reduced-moderation water reactor with tight-lattice core under natural circulation core cooling

    International Nuclear Information System (INIS)

    Ishikawa, Nobuyuki; Okubo, Tsutomu

    2009-01-01

    The time-domain analyses with TRAC-BF1 code were performed for clarifying the dynamical response characteristics of the reduced-moderation water reactor (RMWR) with tight-lattice core configuration. The response characteristics were evaluated based on the step response basically utilized for dynamical system evaluation. As for the most fundamental dynamical characteristics, the channel flow response characteristics of single fuel assembly were evaluated. In the evaluation, the appropriate single-phase pressure drop setting at the inlet orifice was determined in terms of response stability from the design viewpoint. In addition, from the investigation on the relation of the response and transit time of coolant, it is confirmed that the channel flow response of RMWR is dominated by the transit time of vapor phase resulting from a high void fraction operation condition. As for a natural circulation flow response, it is clarified that the response is strongly influenced by the effect of two-phase pressure loss owing to a high void fraction condition. The reactor power response with reactivity feedback shows quite stable response characteristics on account of the small absolute value of void reactivity coefficient.

  13. 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.

  14. A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows

    International Nuclear Information System (INIS)

    Fakhari, Abbas; Geier, Martin; Lee, Taehun

    2016-01-01

    A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a

  15. A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows

    Energy Technology Data Exchange (ETDEWEB)

    Fakhari, Abbas, E-mail: afakhari@nd.edu [Department of Civil and Environmental Engineering and Earth Sciences, University of Notre Dame, Notre Dame, IN 46556 (United States); Geier, Martin [TU Braunschweig, Institute for Computational Modeling in Civil Engineering (iRMB), TU-Braunschweig, Pockelsstr. 3, 38106 Braunschweig (Germany); Lee, Taehun [Department of Mechanical Engineering, The City College of the City University of New York, New York, NY 10031 (United States)

    2016-06-15

    A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a

  16. 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. ...

  17. 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.

  18. A computer program for lattice-dynamical evaluation of Debye-Waller factors and thermodynamic functions for minerals, starting from empirical force fields

    International Nuclear Information System (INIS)

    Pilati, T.; Dermartin, F.; Gramaccioli, C.M.

    1993-01-01

    A wide-purpose computer program has been written (Fortran) for lattice dynamical evaluation of crystallographic and thermodynamic properties of solids, especially minerals or inorganic substances.The program essentially consists of a routine affording first and second derivatives of energy with respect to mass weighted coordinates, properly modulated by a wave vector algorithm, so that diagonalization can immediately follow and arrive at frequencies, density of states, and eventually to thermodynamic functions and Debye-Waller parameters thorough an automatic Brillouin-zone sampling procedure. The input consists of crystallographic data (unit-cell parameters, space group symmetry operations, atomic coordinates), plus atomic charge and empirical parameters, such as force constants or non-bonded atom-atom interaction energy functions in almost any form. It is also possible to obtain the structure corresponding to the energy minimum, or even to work with partial rigid bodies, in order to reduce the order of the dynamical matrices. The program provides for automatic symmetry labelling of the vibrational modes, in order to compare them with the experimental data; there is possibility of improving the empirical functions through a minimization routine. Examples of application and transferability of force fields to a series of minerals are provided. (author)

  19. Fermion determinants in lattice QCD

    International Nuclear Information System (INIS)

    Johnson, Christopher Andrew

    2001-01-01

    The main topic of this thesis concerns efficient algorithms for the calculation of determinants of the kind of matrix typically encountered in lattice QCD. In particular an efficient method for calculating the fermion determinant is described. Such a calculation is useful to illustrate the effects of light dynamical (virtual) quarks. The methods employed in this thesis are stochastic methods, based on the Lanczos algorithm, which is used for the solution of large, sparse matrix problems via a partial tridiagonalisation of the matrix. Here an implementation is explored which requires less exhaustive treatment of the matrix than previous Lanczos methods. This technique exploits the analogy between the Lanczos tridiagonalisation algorithm and Gaussian quadrature in order to calculate the fermion determinant. A technique for determining a number of the eigenvalues of the matrix is also presented. A demonstration is then given of how one can improve upon this estimate considerably using variance reduction techniques, reducing the variance by a factor of order 100 with a further, equal amount of work. The variance reduction method is a two-stage process, involving a Chebyshev approximation to the quantity in question and then the subtraction of traceless operators. The method is applied to the fermion determinant for non-perturbatively improved Wilson fermions on a 16 3 x 32 lattice. It is also applicable to a wider class of matrix operators. Finally we discuss how dynamical quark effects may be simulated in a Monte Carlo process with an effective partitioning of low and high eigenmodes. This may be done via selective updating of a trial configuration which highlights the physically relevant effects of light quark modes. (author)

  20. Area of Lattice Polygons

    Science.gov (United States)

    Scott, Paul

    2006-01-01

    A lattice is a (rectangular) grid of points, usually pictured as occurring at the intersections of two orthogonal sets of parallel, equally spaced lines. Polygons that have lattice points as vertices are called lattice polygons. It is clear that lattice polygons come in various shapes and sizes. A very small lattice triangle may cover just 3…

  1. 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.

  2. Novel spin dynamics in ferrimagnetic molecular chains from 1H NMR and μSR spin-lattice relaxation measurements

    International Nuclear Information System (INIS)

    Micotti, E.; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L.

    2004-01-01

    The spin dynamics in the helical chain Co(hfac) 2 NITPhOMe has been investigated by 1 H NMR and μSR relaxation. In the temperature range 15< T<60 K, the results are consistent with the relaxation of the homogeneous magnetization. For T≤15 K, NMR and μSR evidence a second spin relaxation mechanism, undetected by the magnetization measurements. From the analysis of these data, insights on this novel relaxation process are derived

  3. Novel spin dynamics in ferrimagnetic molecular chains from 1H NMR and μSR spin-lattice relaxation measurements

    Science.gov (United States)

    Micotti, E.; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L.

    2004-05-01

    The spin dynamics in the helical chain Co(hfac) 2NITPhOMe has been investigated by 1H NMR and μSR relaxation. In the temperature range 15

  4. Lattice vibrations in α-boron

    International Nuclear Information System (INIS)

    Richter, W.

    1976-01-01

    α-rhombohedral boron is the simplest boron modification, with only 12 atoms per unit cell. The boron atoms are arranged in B 12 icosahedra, which are centered at the lattice points of a primitive rhombohedral lattice. The icosahedra are slightly deformed, as the five-fold symmetry of the ideal icosahedron is incompatible with any crystal structure. The lattice dynamics of α-boron are discussed in terms of the model developed by Weber and Thorpe. (Auth.)

  5. 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.

  6. Lattice vibration spectra. 16

    International Nuclear Information System (INIS)

    Lutz, H.D.; Willich, P.

    1977-01-01

    The FIR absorption spectra of pyrite type compounds RuS 2 , RuSsub(2-x)Sesub(x), RuSe 2 , RuTe 2 , OsS 2 , OsSe 2 , and PtP 2 as well as loellingite type phosphides FeP 2 , RuP 2 , and OsP 2 are reported. For RuS 2 , RuSe 2 , RuTe 2 , OsS 2 , and PtP 2 all of the five infrared allowed modes (k = 0) are observed. As a first result of a numerical normal coordinate treatment vibration forms of pyrite structure are communicated. The spectra show that lattice forces of corresponding sulfides, tellurides, and phosphides are about the same strength, but increase strongly by substitution of iron by ruthenium and especially of ruthenium by osmium. The lattice constants of the RuSsub(2-x)Sesub(x) solid solution obey Vegard's rule. (author)

  7. Frustrated lattices of Ising chains

    International Nuclear Information System (INIS)

    Kudasov, Yurii B; Korshunov, Aleksei S; Pavlov, V N; Maslov, Dmitrii A

    2012-01-01

    The magnetic structure and magnetization dynamics of systems of plane frustrated Ising chain lattices are reviewed for three groups of compounds: Ca 3 Co 2 O 6 , CsCoCl 3 , and Sr 5 Rh 4 O 12 . The available experimental data are analyzed and compared in detail. It is shown that a high-temperature magnetic phase on a triangle lattice is normally and universally a partially disordered antiferromagnetic (PDA) structure. The diversity of low-temperature phases results from weak interactions that lift the degeneracy of a 2D antiferromagnetic Ising model on the triangle lattice. Mean-field models, Monte Carlo simulation results on the static magnetization curve, and results on slow magnetization dynamics obtained with Glauber's theory are discussed in detail. (reviews of topical problems)

  8. LATTICE: an interactive lattice computer code

    International Nuclear Information System (INIS)

    Staples, J.

    1976-10-01

    LATTICE is a computer code which enables an interactive user to calculate the functions of a synchrotron lattice. This program satisfies the requirements at LBL for a simple interactive lattice program by borrowing ideas from both TRANSPORT and SYNCH. A fitting routine is included

  9. Lattice Dynamics of Magnesium Stannide and Zinc Blende. An experimental study by means of inelastic neutron scattering. RCN Report

    International Nuclear Information System (INIS)

    Bergsma, J.

    1970-06-01

    Phonon dispersion relations in Mg 2 Sn and ZnS along the directions [001] , [110] and [111] are presented. Inelastic neutron scattering experiments were carried out by means of a triple-axis crystal spectrometer; for some optic branches the inverse beryllium-filter method was applied. A graphical method of focusing and calculations of inelastic structure factors were helpful in designing experiments. Group theory was employed for the block diagonalization of the dynamical matrices and the determination of eigenvectors. The dispersion relations are described by simple shell models allowing polarization of only one of the ions in each crystal. Zinc blende was found to be mainly covalent and magnesium stannide has an appreciable ionicity. (author)

  10. arXiv (3+1)-dimensional anisotropic fluid dynamics with a lattice QCD equation of state

    CERN Document Server

    McNelis, M.; Heinz, U.

    2018-06-01

    Anisotropic hydrodynamics improves upon standard dissipative fluid dynamics by treating certain large dissipative corrections non-perturbatively. Relativistic heavy-ion collisions feature two such large dissipative effects: (i) Strongly anisotropic expansion generates a large shear stress component which manifests itself in very different longitudinal and transverse pressures, especially at early times. (ii) Critical fluctuations near the quark-hadron phase transition lead to a large bulk viscous pressure on the conversion surface between hydrodynamics and a microscopic hadronic cascade description of the final collision stage. We present a new dissipative hydrodynamic formulation for non-conformal fluids where both of these effects are treated nonperturbatively. The evolution equations are derived from the Boltzmann equation in the 14-moment approximation, using an expansion around an anisotropic leading-order distribution function with two momentum-space deformation parameters, accounting for the longitudin...

  11. Vortices and vortex lattices in quantum ferrofluids

    International Nuclear Information System (INIS)

    Martin, A M; Marchant, N G; Parker, N G; O’Dell, D H J

    2017-01-01

    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. (topical review)

  12. 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.

  13. Compact lattice QED with Wilson fermions

    International Nuclear Information System (INIS)

    Hoferichter, A.

    1994-08-01

    We study the phase structure and the chiral limit of 4d compact lattice QED with Wilson fermions (both dynamical and quenched). We use the standard Wilson gauge action and also a modified one suppressing lattice artifacts. Different techniques and observables to locate the chiral limit are discussed. (orig.)

  14. CO(2) capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study.

    Science.gov (United States)

    Duan, Yuhua; Sorescu, Dan C

    2010-08-21

    By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO(2) absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH)(2) (where M=Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO(2) capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH)(2) systems were found to be better candidates for CO(2) sorbent applications due to their lower operating temperatures (600-700 K). In the presence of H(2)O, MgCO(3) can be regenerated into Mg(OH)(2) at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO(2) pressure but also on the H(2)O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO(2) sorbents.

  15. 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.

  16. A three-dimensional numerical study on dynamics behavior of a rising vapor bubble in uniformly superheated liquid by lattice Boltzmann method

    International Nuclear Information System (INIS)

    Sun, Tao; Sun, Jiangang; Ang, Xueye; Li, Shanshan; Su, Xin

    2016-01-01

    Highlights: • Dynamics of vapor bubble in uniformly superheated liquid is studied by a 3D LBM. • The growth rate reaches a maximum value and then decrease until a certain value. • The vapor bubble will take place a larger deformation at high ratio of Re/Eo. • The bubble wake has a great influence on motion and deformation of vapor bubble. • Ratio of Re/Eo has an important influence on evolution of temperature field. - Abstract: In this paper, dynamics behaviors of a rising vapor bubble in uniformly superheated liquid are firstly studied by a hybrid three-dimensional lattice Boltzmann model. In order to validate this model, two test cases regarding bubble rising in an isothermal system and vapor bubble growth in a superheated liquid are performed, respectively. The test results are consistent with existing results and indicate the feasibility of the hybrid model. The hybrid model is further applied to simulate growth and deformation of a rising vapor bubble in different physical conditions. Some physical parameters of vapor bubble such as equivalent diameter and growth rate are evaluated accurately by three-dimensional simulations. It is found that the growth rate of vapor bubble changes with time and temperature gradient. It reaches a maximum value at the initial stage and then decrease until a certain value. The growth and deformation of vapor bubble at different ratios of Re/Eo are discussed. The numerical results show the vapor bubble will take place a larger deformation at high ratio of Re/Eo at the middle and final stages. In addition, the hybrid model is also applied to predict the evolution of flow and temperature fields. The bubble wake has a great influence on the motion and deformation of vapor bubble during rising process. As far as the temperature field is concerned, a ratio of Re/Eo has an important influence on heat transfer and evolution of temperature field.

  17. Lattice fields and strong interactions

    International Nuclear Information System (INIS)

    Creutz, M.

    1989-06-01

    I review the lattice formulation of gauge theories and the use of numerical methods to investigate nonperturbative phenomena. These methods are directly applicable to studying hadronic matter at high temperatures. Considerable recent progress has been made in numerical algorithms for including dynamical fermions in such calculations. Dealing with a nonvanishing baryon density adds new unsolved challenges. 33 refs

  18. Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

    International Nuclear Information System (INIS)

    Apetrei, Alin Marian; Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru

    2010-01-01

    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.

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

    International Nuclear Information System (INIS)

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

    1982-01-01

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

  20. Facial dynamics and emotional expressions in facial aging treatments.

    Science.gov (United States)

    Michaud, Thierry; Gassia, Véronique; Belhaouari, Lakhdar

    2015-03-01

    Facial expressions convey emotions that form the foundation of interpersonal relationships, and many of these emotions promote and regulate our social linkages. Hence, the facial aging symptomatological analysis and the treatment plan must of necessity include knowledge of the facial dynamics and the emotional expressions of the face. This approach aims to more closely meet patients' expectations of natural-looking results, by correcting age-related negative expressions while observing the emotional language of the face. This article will successively describe patients' expectations, the role of facial expressions in relational dynamics, the relationship between facial structures and facial expressions, and the way facial aging mimics negative expressions. Eventually, therapeutic implications for facial aging treatment will be addressed. © 2015 Wiley Periodicals, Inc.

  1. Lattice gauge theory

    International Nuclear Information System (INIS)

    Mack, G.

    1982-01-01

    After a description of a pure Yang-Mills theory on a lattice, the author considers a three-dimensional pure U(1) lattice gauge theory. Thereafter he discusses the exact relation between lattice gauge theories with the gauge groups SU(2) and SO(3). Finally he presents Monte Carlo data on phase transitions in SU(2) and SO(3) lattice gauge models. (HSI)

  2. Design of the SPEAR 3 magnet lattice

    International Nuclear Information System (INIS)

    Corbett, J.; Limborg, C.; Nosochkov, Y.; Safranek, J.

    1998-01-01

    The SPEAR 3 Upgrade Project seeks to replace the present 160 nm-rad FODO lattice with an 18 nm-rad double bend achromat (DBA) lattice. The new lattice must conform to the layout of the SPEAR racetrack tunnel and service the existing photon beamlines. Working within these constraints, the authors designed a lattice with 18 achromatic cells and 3 GeV beam energy. This paper reports on design of the main DBA cells, design of the matching cells leading into the 6.5 m racetrack straights, and simulation of the dynamic aperture. The new lattice has gradient dipoles, conventional quadrupoles, and provides horizontal dynamic aperture to ± 20 mm with conservative magnetic multipole errors

  3. Lattices with unique complements

    CERN Document Server

    Saliĭ, V N

    1988-01-01

    The class of uniquely complemented lattices properly contains all Boolean lattices. However, no explicit example of a non-Boolean lattice of this class has been found. In addition, the question of whether this class contains any complete non-Boolean lattices remains unanswered. This book focuses on these classical problems of lattice theory and the various attempts to solve them. Requiring no specialized knowledge, the book is directed at researchers and students interested in general algebra and mathematical logic.

  4. The Lattice-Valued Turing Machines and the Lattice-Valued Type 0 Grammars

    Directory of Open Access Journals (Sweden)

    Juan Tang

    2014-01-01

    Full Text Available Purpose. The purpose of this paper is to study a class of the natural languages called the lattice-valued phrase structure languages, which can be generated by the lattice-valued type 0 grammars and recognized by the lattice-valued Turing machines. Design/Methodology/Approach. From the characteristic of natural language, this paper puts forward a new concept of the l-valued Turing machine. It can be used to characterize recognition, natural language processing, and dynamic characteristics. Findings. The mechanisms of both the generation of grammars for the lattice-valued type 0 grammar and the dynamic transformation of the lattice-valued Turing machines were given. Originality/Value. This paper gives a new approach to study a class of natural languages by using lattice-valued logic theory.

  5. Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3 -δ ceramics from spectral measurements and first-principles calculations

    Science.gov (United States)

    Li, Chuanqian; Wang, Fang; Sun, Yuyun; Jiang, Kai; Gong, Shijing; Hu, Zhigao; Zhou, Zhiyong; Dong, Xianlin; Chu, Junhao

    2018-03-01

    Ferroelectrics have long been recognized as one of the candidate class of materials for applications in photovoltaic devices. Recently, ferroelectric perovskite (K,Ba) (Ni,Nb) O3 -δ has been successfully synthesized and demonstrated to have a near-optimal band gap (1.39 eV), exhibiting good photovoltaic performance. However, the connection between the structural order-disorder transformation, electronic structure, bulk photovoltaic, and photocatalytic properties remains not well understood. Here, we investigate the phase transition evolutions of lead-free [KNbO3]1-x[BaNi1/2Nb1/2O3 -δ] x (KBNNO x , x =0 -0.5 ) ceramics via x-ray diffraction (XRD), Raman scattering, and computational evidences. The lattice dynamics and the origin of the successive rhombohedral→orthorhombic→tetragonal→cubic phase transitions have been systemically explored based on temperature-dependent XRD peak positions and phonon modes under different geometries. Moreover, the differences in the phase transition temperature and interior structure between the solid solution x =0.2 and the end member x =0 highlight local and nonlocal characteristics, which are helpful for understanding the photovoltaic mechanisms. Additionally, the robust photocatalytic decoloration effect on methylene blue can further confirm the photon-generated carrier behavior in the partly structural disordered orthorhombic phase. This identification of structural phases, combined with the ability to perform photocatalytic decoloration, give some insights on promising oxide applications as semiconducting ferroelectric absorbers and carrier-separating layers in photocatalytic or photovoltaic devices.

  6. Polarized-neutron investigation of magnetic ordering and spin dynamics in BaCo2(AsO4)2 frustrated honeycomb-lattice magnet.

    Science.gov (United States)

    Regnault, L-P; Boullier, C; Lorenzo, J E

    2018-01-01

    The magnetic properties of the cobaltite BaCo 2 (AsO 4 ) 2 , a good realization of the quasi two-dimensional frustrated honeycomb-lattice system with strong planar anisotropy, have been reinvestigated by means of spherical neutron polarimetry with CRYOPAD. From accurate measurements of polarization matrices both on elastic and inelastic contributions as a function of the scattering vector Q , we have been able to determine the low-temperature magnetic structure of BaCo 2 (AsO 4 ) 2 and reveal its puzzling in-plane spin dynamics. Surprisingly, the ground-state structure (described by an incommensurate propagation vector [Formula: see text], with [Formula: see text] and [Formula: see text]) appears to be a quasi-collinear structure, and not a simple helix, as previously determined. In addition, our results have revealed the existence of a non-negligible out-of-plane moment component [Formula: see text]/Co 2+ , representing about 10% of the in-plane component, as demonstrated by the presence of finite off-diagonal elements [Formula: see text] and [Formula: see text] of the polarization matrix, both on elastic and inelastic magnetic contributions. Despite a clear evidence of the existence of a slightly inelastic contribution of structural origin superimposed to the magnetic excitations at the scattering vectors [Formula: see text] and [Formula: see text] (energy transfer [Formula: see text] meV), no strong inelastic nuclear-magnetic interference terms could be detected so far, meaning that the nuclear and magnetic degrees of freedom have very weak cross-correlations. The strong inelastic [Formula: see text] and [Formula: see text] matrix elements can be understood by assuming that the magnetic excitations in BaCo 2 (AsO 4 ) 2 are spin waves associated with trivial anisotropic precessions of the magnetic moments involved in the canted incommensurate structure.

  7. Polarized-neutron investigation of magnetic ordering and spin dynamics in BaCo2(AsO42 frustrated honeycomb-lattice magnet

    Directory of Open Access Journals (Sweden)

    L.-P. Regnault

    2018-01-01

    Full Text Available The magnetic properties of the cobaltite BaCo2(AsO42, a good realization of the quasi two-dimensional frustrated honeycomb-lattice system with strong planar anisotropy, have been reinvestigated by means of spherical neutron polarimetry with CRYOPAD. From accurate measurements of polarization matrices both on elastic and inelastic contributions as a function of the scattering vector Q, we have been able to determine the low-temperature magnetic structure of BaCo2(AsO42 and reveal its puzzling in-plane spin dynamics. Surprisingly, the ground-state structure (described by an incommensurate propagation vector k1=(kx,0,kz, with kx=0.270±0.005 and kz≈−1.31 appears to be a quasi-collinear structure, and not a simple helix, as previously determined. In addition, our results have revealed the existence of a non-negligible out-of-plane moment component ≈0.25μB/Co2+, representing about 10% of the in-plane component, as demonstrated by the presence of finite off-diagonal elements Pyz and Pzy of the polarization matrix, both on elastic and inelastic magnetic contributions. Despite a clear evidence of the existence of a slightly inelastic contribution of structural origin superimposed to the magnetic excitations at the scattering vectors Q=(0.27,0,3.1 and Q=(0.73,0,0.8 (energy transfer ΔE≈2.3 meV, no strong inelastic nuclear-magnetic interference terms could be detected so far, meaning that the nuclear and magnetic degrees of freedom have very weak cross-correlations. The strong inelastic Pyz and Pzy matrix elements can be understood by assuming that the magnetic excitations in BaCo2(AsO42 are spin waves associated with trivial anisotropic precessions of the magnetic moments involved in the canted incommensurate structure.

  8. 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...

  9. Apparatus for dynamic and static measurements of mechanical properties of solids and of flux-lattice in type-II superconductors at low frequency (10 - 5-10 Hz) and temperature (4.7-500 K)

    Science.gov (United States)

    D'Anna, G.; Benoit, W.

    1990-12-01

    A forced torsional pendulum which permits us to examine anelastic mechanical properties of solids as well as for flux-lattice in type-II superconductors, has been built to explore the low frequency and low temperature range. It works on the principle of dynamic frequency response function measurement and appears to be a powerful instrument for studying structural defect motions as well as flux line dynamics. As an additional quantity, the magnetization or the plastic strain can be statically measured by the same apparatus.

  10. Cold collisions in dissipative optical lattices

    International Nuclear Information System (INIS)

    Piilo, J; Suominen, K-A

    2005-01-01

    The invention of laser cooling methods for neutral atoms allows optical and magnetic trapping of cold atomic clouds in the temperature regime below 1 mK. In the past, light-assisted cold collisions between laser cooled atoms have been widely studied in magneto-optical atom traps (MOTs). We describe here theoretical studies of dynamical interactions, specifically cold collisions, between atoms trapped in near-resonant, dissipative optical lattices. The extension of collision studies to the regime of optical lattices introduces several complicating factors. For the lattice studies, one has to account for the internal substates of atoms, position-dependent matter-light coupling, and position-dependent couplings between the atoms, in addition to the spontaneous decay of electronically excited atomic states. The developed one-dimensional quantum-mechanical model combines atomic cooling and collision dynamics in a single framework. The model is based on Monte Carlo wavefunction simulations and is applied when the lattice-creating lasers have frequencies both below (red-detuned lattice) and above (blue-detuned lattice) the atomic resonance frequency. It turns out that the radiative heating mechanism affects the dynamics of atomic cloud in a red-detuned lattice in a way that is not directly expected from the MOT studies. The optical lattice and position-dependent light-matter coupling introduces selectivity of collision partners. The atoms which are most mobile and energetic are strongly favoured to participate in collisions, and are more often ejected from the lattice, than the slow ones in the laser parameter region selected for study. Consequently, the atoms remaining in the lattice have a smaller average kinetic energy per atom than in the case of non-interacting atoms. For blue-detuned lattices, we study how optical shielding emerges as a natural part of the lattice and look for ways to optimize the effect. We find that the cooling and shielding dynamics do not mix

  11. Full quantum treatment of charge dynamics in amorphous molecular semiconductors

    Science.gov (United States)

    de Vries, Xander; Friederich, Pascal; Wenzel, Wolfgang; Coehoorn, Reinder; Bobbert, Peter A.

    2018-02-01

    We present a treatment of charge dynamics in amorphous molecular semiconductors that accounts for the coupling of charges to all intramolecular phonon modes in a fully quantum mechanical way. Based on ab initio calculations, we derive charge transfer rates that improve on the widely used semiclassical Marcus rate and obtain benchmark results for the mobility and energetic relaxation of electrons and holes in three semiconductors commonly applied in organic light-emitting diodes. Surprisingly, we find very similar results when using the simple Miller-Abrahams rate. We conclude that extracting the disorder strength from temperature-dependent charge transport studies is very possible but extracting the reorganization energy is not.

  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 re...... Score (ATRS) after one year. Secondary outcomes included heel-rise work, health-related quality of life, and the rerupture rate. Outcome assessors were blinded to the intervention. RESULTS: Thirty patients were randomized to each group; twenty-nine in the weight-bearing group and twenty......, the total heel-rise work performed by the injured limb relative to that by the uninjured limb was 53% in the weight-bearing group and 58% in the control group (p = 0.37). There were three reruptures in the weight-bearing group and two in the control group (p = 1.0). CONCLUSIONS: The ATRS and heel-rise work...

  13. [Lattice degeneration of the retina].

    Science.gov (United States)

    Boĭko, E V; Suetov, A A; Mal'tsev, D S

    2014-01-01

    Lattice degeneration of the retina is a clinically important type of peripheral retinal dystrophies due to its participation in the pathogenesis of rhegmatogenous retinal detachment. In spite of extensive epidemiological, morphological, and clinical data, the question on causes of this particular type of retinal dystrophies currently remains debatable. Existing hypotheses on pathogenesis of retinal structural changes in lattice degeneration explain it to a certain extent. In clinical ophthalmology it is necessary to pay close attention to this kind of degenerations and distinguish between cases requiring preventive treatment and those requiring monitoring.

  14. New integrable lattice hierarchies

    International Nuclear Information System (INIS)

    Pickering, Andrew; Zhu Zuonong

    2006-01-01

    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

  15. Ising antiferromagnet on the Archimedean lattices

    Science.gov (United States)

    Yu, Unjong

    2015-06-01

    Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

  16. Synthesizing lattice structures in phase space

    International Nuclear Information System (INIS)

    Guo, Lingzhen; Marthaler, Michael

    2016-01-01

    In one dimensional systems, it is possible to create periodic structures in phase space through driving, which is called phase space crystals (Guo et al 2013 Phys. Rev. Lett. 111 205303). This is possible even if for particles trapped in a potential without periodicity. In this paper we discuss ultracold atoms in a driven optical lattice, which is a realization of such a phase space crystals. The corresponding lattice structure in phase space is complex and contains rich physics. A phase space lattice differs fundamentally from a lattice in real space, because its coordinate system, i.e., phase space, has a noncommutative geometry, which naturally provides an artificial gauge (magnetic) field. We study the behavior of the quasienergy band structure and investigate the dissipative dynamics. Synthesizing lattice structures in phase space provides a new platform to simulate the condensed matter phenomena and study the intriguing phenomena of driven systems far away from equilibrium. (paper)

  17. 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.

  18. Cellular automata in cytoskeletal lattices

    Energy Technology Data Exchange (ETDEWEB)

    Smith, S A; Watt, R C; Hameroff, S R

    1984-01-01

    Cellular automata (CA) activities could mediate biological regulation and information processing via nonlinear electrodynamic effects in cytoskeletal lattice arrays. Frohlich coherent oscillations and other nonlinear mechanisms may effect discrete 10/sup -10/ to 10/sup -11/ s interval events which result in dynamic patterns in biolattices such as cylindrical protein polymers: microtubules (MT). Structural geometry and electrostatic forces of MT subunit dipole oscillations suggest neighbor rules among the hexagonally packed protein subunits. Computer simulations using these suggested rules and MT structural geometry demonstrate CA activities including dynamical and stable self-organizing patterns, oscillators, and traveling gliders. CA activities in MT and other cytoskeletal lattices may have important biological regulatory functions. 23 references, 6 figures, 1 table.

  19. 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.

  20. Nucleon structure from lattice QCD

    International Nuclear Information System (INIS)

    Dinter, Simon

    2012-01-01

    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 2 ) discretization effects.

  1. 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....

  2. Wave transmission in nonlinear lattices

    International Nuclear Information System (INIS)

    Hennig, D.; Tsironis, G.P.

    1999-01-01

    The interplay of nonlinearity with lattice discreteness leads to phenomena and propagation properties quite distinct from those appearing in continuous nonlinear systems. For a large variety of condensed matter and optics applications the continuous wave approximation is not appropriate. In the present review we discuss wave transmission properties in one dimensional nonlinear lattices. Our paradigmatic equations are discrete nonlinear Schroedinger equations and their study is done through a dynamical systems approach. We focus on stationary wave properties and utilize well known results from the theory of dynamical systems to investigate various aspects of wave transmission and wave localization. We analyze in detail the more general dynamical system corresponding to the equation that interpolates between the non-integrable discrete nonlinear Schroedinger equation and the integrable Albowitz-Ladik equation. We utilize this analysis in a nonlinear Kronig-Penney model and investigate transmission and band modification properties. We discuss the modifications that are effected through an electric field and the nonlinear Wannier-Stark localization effects that are induced. Several applications are described, such as polarons in one dimensional lattices, semiconductor superlattices and one dimensional nonlinear photonic band gap systems. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  3. The stochastic system approach for estimating dynamic treatments effect.

    Science.gov (United States)

    Commenges, Daniel; Gégout-Petit, Anne

    2015-10-01

    The problem of assessing the effect of a treatment on a marker in observational studies raises the difficulty that attribution of the treatment may depend on the observed marker values. As an example, we focus on the analysis of the effect of a HAART on CD4 counts, where attribution of the treatment may depend on the observed marker values. This problem has been treated using marginal structural models relying on the counterfactual/potential response formalism. Another approach to causality is based on dynamical models, and causal influence has been formalized in the framework of the Doob-Meyer decomposition of stochastic processes. Causal inference however needs assumptions that we detail in this paper and we call this approach to causality the "stochastic system" approach. First we treat this problem in discrete time, then in continuous time. This approach allows incorporating biological knowledge naturally. When working in continuous time, the mechanistic approach involves distinguishing the model for the system and the model for the observations. Indeed, biological systems live in continuous time, and mechanisms can be expressed in the form of a system of differential equations, while observations are taken at discrete times. Inference in mechanistic models is challenging, particularly from a numerical point of view, but these models can yield much richer and reliable results.

  4. Lattice Waves, Spin Waves, and Neutron Scattering

    Science.gov (United States)

    Brockhouse, Bertram N.

    1962-03-01

    Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)

  5. Long range personalized cancer treatment strategies incorporating evolutionary dynamics.

    Science.gov (United States)

    Yeang, Chen-Hsiang; Beckman, Robert A

    2016-10-22

    Current cancer precision medicine strategies match therapies to static consensus molecular properties of an individual's cancer, thus determining the next therapeutic maneuver. These strategies typically maintain a constant treatment while the cancer is not worsening. However, cancers feature complicated sub-clonal structure and dynamic evolution. We have recently shown, in a comprehensive simulation of two non-cross resistant therapies across a broad parameter space representing realistic tumors, that substantial improvement in cure rates and median survival can be obtained utilizing dynamic precision medicine strategies. These dynamic strategies explicitly consider intratumoral heterogeneity and evolutionary dynamics, including predicted future drug resistance states, and reevaluate optimal therapy every 45 days. However, the optimization is performed in single 45 day steps ("single-step optimization"). Herein we evaluate analogous strategies that think multiple therapeutic maneuvers ahead, considering potential outcomes at 5 steps ahead ("multi-step optimization") or 40 steps ahead ("adaptive long term optimization (ALTO)") when recommending the optimal therapy in each 45 day block, in simulations involving both 2 and 3 non-cross resistant therapies. We also evaluate an ALTO approach for situations where simultaneous combination therapy is not feasible ("Adaptive long term optimization: serial monotherapy only (ALTO-SMO)"). Simulations utilize populations of 764,000 and 1,700,000 virtual patients for 2 and 3 drug cases, respectively. Each virtual patient represents a unique clinical presentation including sizes of major and minor tumor subclones, growth rates, evolution rates, and drug sensitivities. While multi-step optimization and ALTO provide no significant average survival benefit, cure rates are significantly increased by ALTO. Furthermore, in the subset of individual virtual patients demonstrating clinically significant difference in outcome between

  6. Generalized isothermic lattices

    International Nuclear Information System (INIS)

    Doliwa, Adam

    2007-01-01

    We study multi-dimensional quadrilateral lattices satisfying simultaneously two integrable constraints: a quadratic constraint and the projective Moutard constraint. When the lattice is two dimensional and the quadric under consideration is the Moebius sphere one obtains, after the stereographic projection, the discrete isothermic surfaces defined by Bobenko and Pinkall by an algebraic constraint imposed on the (complex) cross-ratio of the circular lattice. We derive the analogous condition for our generalized isothermic lattices using Steiner's projective structure of conics, and we present basic geometric constructions which encode integrability of the lattice. In particular, we introduce the Darboux transformation of the generalized isothermic lattice and we derive the corresponding Bianchi permutability principle. Finally, we study two-dimensional generalized isothermic lattices, in particular geometry of their initial boundary value problem

  7. Study of the OCS6 Lattice Using Frequency Maps

    International Nuclear Information System (INIS)

    Reichel, Ina

    2007-01-01

    Frequency maps are employed to study the baseline damping ring lattice. The study is aimed at understanding the reduced dynamic aperture in the lattice with four short straight sections compared to the one with eight short straight sections. Measures to increase the dynamic aperture based on results of this study are suggested

  8. 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.)

  9. Lattice quantum chromodynamics with approximately chiral fermions

    International Nuclear Information System (INIS)

    Hierl, Dieter

    2008-05-01

    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 Θ + 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.)

  10. Probabilistic representation of fermionic lattice systems

    International Nuclear Information System (INIS)

    Beccaria, Matteo; Presilla, Carlo; De Angelis, Gian Fabrizio; Jona-Lasinio, Giovanni

    2000-01-01

    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

  11. Nucleon deformation from lattice QCD

    International Nuclear Information System (INIS)

    Tsapalis, A.

    2008-01-01

    The issue of nucleon and Delta(1232) deformation is discussed through the evaluation of the N to Delta electromagnetic transition and Delta electromagnetic form factors in Lattice QCD. The momentum dependence of the form factors is studied using 2+1 staggered dynamical flavors at pion masses as low as 350 MeV and compared to results obtained in the Wilson quenched and two-flavor dynamical theory at similar pion masses. The measurement of small non-zero quadrupole amplitudes, in agreement to recent experiments, establishes the existence of deformation in the N and Delta states. (author)

  12. Lattice theory for nonspecialists

    International Nuclear Information System (INIS)

    Hari Dass, N.D.

    1984-01-01

    These lectures were delivered as part of the academic training programme at the NIKHEF-H. These lectures were intended primarily for experimentalists, and theorists not specializing in lattice methods. The goal was to present the essential spirit behind the lattice approach and consequently the author has concentrated mostly on issues of principle rather than on presenting a large amount of detail. In particular, the author emphasizes the deep theoretical infra-structure that has made lattice studies meaningful. At the same time, he has avoided the use of heavy formalisms as they tend to obscure the basic issues for people trying to approach this subject for the first time. The essential ideas are illustrated with elementary soluble examples not involving complicated mathematics. The following subjects are discussed: three ways of solving the harmonic oscillator problem; latticization; gauge fields on a lattice; QCD observables; how to solve lattice theories. (Auth.)

  13. Lattice gauge theories

    International Nuclear Information System (INIS)

    Creutz, M.

    1983-04-01

    In the last few years lattice gauge theory has become the primary tool for the study of nonperturbative phenomena in gauge theories. The lattice serves as an ultraviolet cutoff, rendering the theory well defined and amenable to numerical and analytical work. Of course, as with any cutoff, at the end of a calculation one must consider the limit of vanishing lattice spacing in order to draw conclusions on the physical continuum limit theory. The lattice has the advantage over other regulators that it is not tied to the Feynman expansion. This opens the possibility of other approximation schemes than conventional perturbation theory. Thus Wilson used a high temperature expansion to demonstrate confinement in the strong coupling limit. Monte Carlo simulations have dominated the research in lattice gauge theory for the last four years, giving first principle calculations of nonperturbative parameters characterizing the continuum limit. Some of the recent results with lattice calculations are reviewed

  14. 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.

  15. Entropy favours open colloidal lattices

    Science.gov (United States)

    Mao, Xiaoming; Chen, Qian; Granick, Steve

    2013-03-01

    Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.

  16. Baryon structure from lattice QCD

    International Nuclear Information System (INIS)

    Alexandrou, C.

    2009-01-01

    We present recent lattice results on the baryon spectrum, nucleon electromagnetic and axial form factors, nucleon to Δ transition form factors as well as the Δ electromagnetic form factors. The masses of the low lying baryons and the nucleon form factors are calculated using two degenerate flavors of twisted mass fermions down to pion mass of about 270 MeV. We compare to the results of other collaborations. The nucleon to Δ transition and Δ form factors are calculated in a hybrid scheme, which uses staggered sea quarks and domain wall valence quarks. The dominant magnetic dipole nucleon to Δ transition form factor is also evaluated using dynamical domain wall fermions. The transverse density distributions of the Δ in the infinite momentum frame are extracted using the form factors determined from lattice QCD. (author)

  17. Lattice degeneracies of fermions

    International Nuclear Information System (INIS)

    Raszillier, H.

    1983-10-01

    We present a detailed description of the minimal degeneracies of geometric (Kaehler) fermions on all the lattices of maximal symmetries in n = 1, ..., 4 dimensions. We also determine the isolated orbits of the maximal symmetry groups, which are related to the minimal numbers of ''naive'' fermions on the reciprocals of these lattices. It turns out that on the self-reciprocal lattices the minimal numbers of naive fermions are equal to the minimal numbers of degrees of freedom of geometric fermions. The description we give relies on the close connection of the maximal lattice symmetry groups with (affine) Weyl groups of root systems of (semi-) simple Lie algebras. (orig.)

  18. Twisted mass lattice QCD

    International Nuclear Information System (INIS)

    Shindler, A.

    2007-07-01

    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.)

  19. 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.)

  20. Quantum diffusion in a dynamically disordered medium

    International Nuclear Information System (INIS)

    Jayannavar, A.M.

    1983-07-01

    For a particle moving in a dynamically disordered continuum it is found that the exact quantum mechanical mean squared displacement 2 (t)> is proportional to t 3 , for t→infinity. The result differs qualitatively from the diffusive behaviour well known for the one-band lattice Hamiltonian, and is understandable in terms of momentum cut-off inherent in the lattice. Finally treatment for incorporating the friction in a quantum transport is given. (author)

  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. Status and future of lattice gauge theory

    International Nuclear Information System (INIS)

    Hoek, J.

    1989-07-01

    The current status of lattice Quantum Chromo Dynamics (QCD) calculations, the computer requirements to obtain physical results and the direction computing is taking are described. First of all, there is a lot of evidence that QCD is the correct theory of strong interactions. Since it is an asymptotically free theory we can use perturbation theory to solve it in the regime of very hard collisions. However even in the case of very hard parton collisions the end-results of the collisions are bound states of quarks and perturbation theory is not sufficient to calculate these final stages. The way to solve the theory in this regime was opened by Wilson. He contemplated replacing the space-time continuum by a discrete lattice, with a lattice spacing a. Continuum physics is then recovered in the limit where the correlation length of the theory, say ξ. is large with respect to the lattice spacing. This will be true if the lattice spacing becomes very small, which for asymptotically free theories also implies that the coupling g becomes small. The lattice approach to QCD is in many respects analogous to the use of finite element methods to solve classical field theories. These finite element methods are easy to apply in 2-dimensional simulations but are computationally demanding in the 3-dimensional case. Therefore it is not unexpected that the 4-dimensional simulations needed for lattice gauge theories have led to an explosion in demand for computing power by theorists. (author)

  3. 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 ...

  4. 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).

  5. Topology optimization and lattice Boltzmann methods

    DEFF Research Database (Denmark)

    Nørgaard, Sebastian Arlund

    This thesis demonstrates the application of the lattice Boltzmann method for topology optimization problems. Specifically, the focus is on problems in which time-dependent flow dynamics have significant impact on the performance of the devices to be optimized. The thesis introduces new topology...... a discrete adjoint approach. To handle the complexity of the discrete adjoint approach more easily, a method for computing it based on automatic differentiation is introduced, which can be adapted to any lattice Boltzmann type method. For example, while it is derived in the context of an isothermal lattice...... Boltzmann model, it is shown that the method can be easily extended to a thermal model as well. Finally, the predicted behavior of an optimized design is compared to the equiva-lent prediction from a commercial finite element solver. It is found that the weakly compressible nature of the lattice Boltzmann...

  6. Nucleon electromagnetic form factors from lattice QCD

    International Nuclear Information System (INIS)

    Alexandrou, C.; Koutsou, G.; Negele, J. W.; Tsapalis, A.

    2006-01-01

    We evaluate the isovector nucleon electromagnetic form factors in quenched and unquenched QCD on the lattice using Wilson fermions. In the quenched theory we use a lattice of spatial size 3 fm at β=6.0 enabling us to reach low momentum transfers and a lowest pion mass of about 400 MeV. In the unquenched theory we use two degenerate flavors of dynamical Wilson fermions on a lattice of spatial size 1.9 fm at β=5.6 and lowest pion mass of about 380 MeV enabling comparison with the results obtained in the quenched theory. that unquenching effects are small for the pion masses considered in this work. We compare our lattice results to the isovector part of the experimentally measured form factors

  7. Bottomonium above Deconfinement in Lattice Nonrelativistic QCD

    International Nuclear Information System (INIS)

    Aarts, G.; Kim, S.; Lombardo, M. P.; Oktay, M. B.; Ryan, S. M.; Sinclair, D. K.; Skullerud, J.-I.

    2011-01-01

    We study the temperature dependence of bottomonium for temperatures in the range 0.4T c c , using nonrelativistic dynamics for the bottom quark and full relativistic lattice QCD simulations for N f =2 light flavors on a highly anisotropic lattice. We find that the Υ is insensitive to the temperature in this range, while the χ b propagators show a crossover from the exponential decay characterizing the hadronic phase to a power-law behavior consistent with nearly free dynamics at T≅2T c .

  8. A system for EPID-based real-time treatment delivery verification during dynamic IMRT treatment.

    Science.gov (United States)

    Fuangrod, Todsaporn; Woodruff, Henry C; van Uytven, Eric; McCurdy, Boyd M C; Kuncic, Zdenka; O'Connor, Daryl J; Greer, Peter B

    2013-09-01

    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. 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. 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). A real-time radiation delivery verification system for dynamic IMRT has been demonstrated that is designed to prevent major mistreatments in modern radiation therapy.

  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. A system for EPID-based real-time treatment delivery verification during dynamic IMRT treatment

    International Nuclear Information System (INIS)

    Fuangrod, Todsaporn; Woodruff, Henry C.; O’Connor, Daryl J.; Uytven, Eric van; McCurdy, Boyd M. C.; Kuncic, Zdenka; Greer, Peter B.

    2013-01-01

    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

  11. Nuclear lattice simulations

    Directory of Open Access Journals (Sweden)

    Epelbaum E.

    2010-04-01

    Full Text Available We review recent progress on nuclear lattice simulations using chiral effective field theory. We discuss lattice results for dilute neutron matter at next-to-leading order, three-body forces at next-to-next-toleading order, isospin-breaking and Coulomb effects, and the binding energy of light nuclei.

  12. Lattice Higgs models

    International Nuclear Information System (INIS)

    Jersak, J.

    1986-01-01

    This year has brought a sudden interest in lattice Higgs models. After five years of only modest activity we now have many new results obtained both by analytic and Monte Carlo methods. This talk is a review of the present state of lattice Higgs models with particular emphasis on the recent development

  13. On singularities of lattice varieties

    OpenAIRE

    Mukherjee, Himadri

    2013-01-01

    Toric varieties associated with distributive lattices arise as a fibre of a flat degeneration of a Schubert variety in a minuscule. The singular locus of these varieties has been studied by various authors. In this article we prove that the number of diamonds incident on a lattice point $\\a$ in a product of chain lattices is more than or equal to the codimension of the lattice. Using this we also show that the lattice varieties associated with product of chain lattices is smooth.

  14. Novel elastic, lattice dynamics and thermodynamic properties of metallic single-layer transition metal phosphides: 2H-M 2P (Mo2P, W2P, Nb2P and Ta2P)

    Science.gov (United States)

    Yin, Jiuren; Wu, Bozhao; Wang, Yanggang; Li, Zhimi; Yao, Yuanpeng; Jiang, Yong; Ding, Yanhuai; Xu, Fu; Zhang, Ping

    2018-04-01

    Recently, there has been a surge of interest in the research of two-dimensional (2D) phosphides due to their unique physical properties and wide applications. Transition metal phosphides 2H-M 2Ps (Mo2P, W2P, Nb2P and Ta2P) show considerable catalytic activity and energy storage potential. However, the electronic structure and mechanical properties of 2D 2H-M 2Ps are still unrevealed. Here, first-principles calculations are employed to investigate the lattice dynamics, elasticity and thermodynamic properties of 2H-M 2Ps. Results show that M 2Ps with lower stiffness exhibit remarkable lateral deformation under unidirectional loads. Due to the largest average Grüneisen parameter, single-layer Nb2P has the strongest anharmonic vibrations, resulting in the highest thermal expansion coefficient. The lattice thermal conductivities of Ta2P, W2P and Nb2P contradict classical theory, which would predict a smaller thermal conductivity due to the much heavier atom mass. Moreover, the calculations also demonstrate that the thermal conductivity of Ta2P is the highest as well as the lowest thermal expansion, owing to its weak anharmonic phonon scattering and the lowest average Grüneisen parameter. The insight provided by this study may be useful for future experimental and theoretical studies concerning 2D transition metal phosphide materials.

  15. Condensate oscillations in a Penrose tiling lattice

    Science.gov (United States)

    Akdeniz, Z.; Vignolo, P.

    2017-07-01

    We study the dynamics of a Bose-Einstein condensate subject to a particular Penrose tiling lattice. In such a lattice, the potential energy at each site depends on the neighbour sites, accordingly to the model introduced by Sutherland [16]. The Bose-Einstein wavepacket, initially at rest at the lattice symmetry center, is released. We observe a very complex time-evolution that strongly depends on the symmetry center (two choices are possible), on the potential energy landscape dispersion, and on the interaction strength. The condensate-width oscillates at different frequencies and we can identify large-frequency reshaping oscillations and low-frequency rescaling oscillations. We discuss in which conditions these oscillations are spatially bounded, denoting a self-trapping dynamics.

  16. Anaerobic dynamic membrane bioreactors for high strength wastewater treatment

    NARCIS (Netherlands)

    Ersahin, M.E.; Gimenez Garcia, J.B.; Ozgun, H.; Tao, Y.; Van Lier, J.B.

    2013-01-01

    A laboratory scale external anaerobic dynamic membrane bioreactor (AnDMBR) treating high strength wastewater was operated to assess the effect of gas sparging velocity and organic loading rate on removal efficiency and dynamic membrane (DM) filtration characteristics. An increase in gas sparging

  17. Recognizing Family Dynamics in the Treatment of Chronic Fatigue Syndrome

    Science.gov (United States)

    Sperry, Len

    2012-01-01

    Chronic fatigue syndrome (CFS) is an increasingly common chronic medical condition that affects not only patients but also their families. Because family dynamics, particularly the family life cycle, can and does influence the disease process, those providing counseling to CFS patients and their families would do well to recognize these dynamics.…

  18. Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment

    International Nuclear Information System (INIS)

    Jiang, Bin; Song, Hongwei; Yang, Minghui; Guo, Hua

    2016-01-01

    The quantum dynamics of water dissociative chemisorption on the rigid Ni(111) surface is investigated using a recently developed nine-dimensional potential energy surface. The quantum dynamical model includes explicitly seven degrees of freedom of D 2 O at fixed surface sites, and the final results were obtained with a site-averaging model. The mode specificity in the site-specific results is reported and analyzed. Finally, the approximate sticking probabilities for various vibrationally excited states of D 2 O are obtained considering surface lattice effects and formally all nine degrees of freedom. The comparison with experiment reveals the inaccuracy of the density functional theory and suggests the need to improve the potential energy surface.

  19. Quantum degenerate atomic gases in controlled optical lattice potentials

    Science.gov (United States)

    Gemelke, Nathan D.

    2007-12-01

    Since the achievement of Bose Einstein condensation in cold atomic gases, mean-field treatments of the condensed phase have provided an excellent description for the static and dynamic properties observed in experiments. Recent experimental efforts have focused on studying deviations from mean-field behavior. I will describe work on two experiments which introduce controlled single particle degeneracies with time-dependent optical potentials, aiming to induce correlated motion and nontrivial statistics in the gas. In the first experiment, an optical lattice with locally rotating site potentials is produced to investigate fractional quantum Hall effects (FQHE) in rotating Bose gases. Here, the necessary gauge potential is provided by the rotating reference frame of the gas, which, in direct analogy to the electronic system, organizes single particle states into degenerate Landau levels. At low temperatures the repulsive interaction provided by elastic scattering is expected to produce ground states with structure nearly identical to those in the FQHE. I will discuss how these effects are made experimentally feasible by working at small particle numbers in the tight trapping potentials of an optical lattice, and present first results on the use of photoassociation to probe correlation in this system. In the second experiment, a vibrated optical lattice potential alters the single-particle dispersion underlying a condensed Bose gas and offers tailored phase-matching for nonlinear atom optical processes. I will demonstrate how this leads to parametric instability in the condensed gas, and draw analogy to an optical parametric oscillator operating above threshold.

  20. Thermal equation of state for lattice Boltzmann gases

    International Nuclear Information System (INIS)

    Zheng, Ran

    2009-01-01

    The Galilean invariance and the induced thermo-hydrodynamics of the lattice Boltzmann Bhatnagar–Gross–Krook model are proposed together with their rigorous theoretical background. From the viewpoint of group invariance, recovering the Galilean invariance for the isothermal lattice Boltzmann Bhatnagar–Gross–Krook equation (LBGKE) induces a new natural thermal-dynamical system, which is compatible with the elementary statistical thermodynamics

  1. Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

    Science.gov (United States)

    Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

    2016-08-10

    A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

  2. Dynamics of the lattice and spins in the phase-separated manganite (Eu{sub 1−x}Gd{sub x}){sub 0.6}Sr{sub 0.4}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Taniguchi, Haruka, E-mail: tanig@iwate-u.ac.jp [Department of Physical Science and Materials Engineering, Iwate University, Morioka 020-8551 (Japan); Kimura, Daichi; Matsukawa, Michiaki; Inomata, Tasuku; Kobayashi, Satoru [Department of Physical Science and Materials Engineering, Iwate University, Morioka 020-8551 (Japan); Nimori, Shigeki [National Institute for Materials Science, Tsukuba 305-0047 (Japan); Suryanarayanan, Ramanathaan [Laboratoire de Physico-Chimie de l’Etat Solide, CNRS, UMR8182, Université Paris-Sud, 91405 Orsay (France)

    2017-06-15

    We investigated slow relaxations of the magnetostriction and residual magnetostriction of the phase-separated system (Eu{sub 1−x}Gd{sub x}){sub 0.6}Sr{sub 0.4}MnO{sub 3}, in which the metamagnetic transition from a paramagnetic insulating state to a ferromagnetic metallic state is accompanied by a lattice shrinkage. The relaxations are well fitted by a stretched exponential function, suggesting the strong frustration between the double exchange interaction and Jahn-Teller effect. We have revealed that the Gd substitution suppresses the frozen phase-separated phase at low temperatures and stabilizes the paramagnetic insulating state in the dynamic phase-separated phase at intermediate temperatures. The former origin would be the randomness effect and the latter would be the suppression of the double exchange interaction.

  3. Lattice QCD simulation of meson exchange forces

    International Nuclear Information System (INIS)

    Richards, D.G.; Sinclair, D.K.; Sivers, D.

    1990-01-01

    We present the formalism for investigating the bar Qq bar Qq system in lattice QCD. This system serves as a model for describing exchange forces between heavy, static hadrons. We use this formalism to calculate the exchange potential from gauge configurations which incorporate the effects of dynamical quarks. Our data can be interpreted as giving preliminary results on the range of the nuclear force

  4. Determining the scale in lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bornyakov, V.G. [Institute for High Energy Physics, Protvino (Russian Federation); Institute of Theoretical and Experimental Physics, Moscow (Russian Federation); Far Eastern Federal Univ., Vladivostok (Russian Federation). School of Biomedicine; Horsley, R. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Hudspith, R. [York Univ., Toronto, ON (Canada). Dept. of Physics and Astronomy; and others

    2015-12-15

    We discuss scale setting in the context of 2+1 dynamical fermion simulations where we approach the physical point in the quark mass plane keeping the average quark mass constant. We have simulations at four beta values, and after determining the paths and lattice spacings, we give an estimation of the phenomenological values of various Wilson flow scales.

  5. Phase transitions: the lattice QCD approach

    International Nuclear Information System (INIS)

    Gavai, R.V.

    1986-01-01

    Recent results in the field of finite temperature lattice quantum chromodynamics (QCD) are presented with special emphasis on comparison of the different methods used to incorporate the dynamical fermions. Attempts to obtain a nonperturbative estimate of the velocity of sound in both the hadronic and quark-gluon phase are summarized along with the results. 15 refs., 7 figs

  6. MEETING: Lattice 88

    International Nuclear Information System (INIS)

    Mackenzie, Paul

    1989-01-01

    The forty-year dream of understanding the properties of the strongly interacting particles from first principles is now approaching reality. Quantum chromodynamics (QCD - the field theory of the quark and gluon constituents of strongly interacting particles) was initially handicapped by the severe limitations of the conventional (perturbation) approach in this picture, but Ken Wilson's inventions of lattice gauge theory and renormalization group methods opened new doors, making calculations of masses and other particle properties possible. Lattice gauge theory became a major industry around 1980, when Monte Carlo methods were introduced, and the first prototype calculations yielded qualitatively reasonable results. The promising developments over the past year were highlighted at the 1988 Symposium on Lattice Field Theory - Lattice 88 - held at Fermilab

  7. Angles in hyperbolic lattices

    DEFF Research Database (Denmark)

    Risager, Morten S.; Södergren, Carl Anders

    2017-01-01

    It is well known that the angles in a lattice acting on hyperbolic n -space become equidistributed. In this paper we determine a formula for the pair correlation density for angles in such hyperbolic lattices. Using this formula we determine, among other things, the asymptotic behavior of the den......It is well known that the angles in a lattice acting on hyperbolic n -space become equidistributed. In this paper we determine a formula for the pair correlation density for angles in such hyperbolic lattices. Using this formula we determine, among other things, the asymptotic behavior...... of the density function in both the small and large variable limits. This extends earlier results by Boca, Pasol, Popa and Zaharescu and Kelmer and Kontorovich in dimension 2 to general dimension n . Our proofs use the decay of matrix coefficients together with a number of careful estimates, and lead...

  8. Reactor lattice codes

    International Nuclear Information System (INIS)

    Kulikowska, T.

    1999-01-01

    The present lecture has a main goal to show how the transport lattice calculations are realised in a standard computer code. This is illustrated on the example of the WIMSD code, belonging to the most popular tools for reactor calculations. Most of the approaches discussed here can be easily modified to any other lattice code. The description of the code assumes the basic knowledge of reactor lattice, on the level given in the lecture on 'Reactor lattice transport calculations'. For more advanced explanation of the WIMSD code the reader is directed to the detailed descriptions of the code cited in References. The discussion of the methods and models included in the code is followed by the generally used homogenisation procedure and several numerical examples of discrepancies in calculated multiplication factors based on different sources of library data. (author)

  9. MEETING: Lattice 88

    Energy Technology Data Exchange (ETDEWEB)

    Mackenzie, Paul

    1989-03-15

    The forty-year dream of understanding the properties of the strongly interacting particles from first principles is now approaching reality. Quantum chromodynamics (QCD - the field theory of the quark and gluon constituents of strongly interacting particles) was initially handicapped by the severe limitations of the conventional (perturbation) approach in this picture, but Ken Wilson's inventions of lattice gauge theory and renormalization group methods opened new doors, making calculations of masses and other particle properties possible. Lattice gauge theory became a major industry around 1980, when Monte Carlo methods were introduced, and the first prototype calculations yielded qualitatively reasonable results. The promising developments over the past year were highlighted at the 1988 Symposium on Lattice Field Theory - Lattice 88 - held at Fermilab.

  10. Computers for Lattice QCD

    International Nuclear Information System (INIS)

    Christ, Norman H

    2000-01-01

    The architecture and capabilities of the computers currently in use for large-scale lattice QCD calculations are described and compared. Based on this present experience, possible future directions are discussed

  11. Fractional quantum Hall states of atoms in optical lattices

    International Nuclear Information System (INIS)

    Soerensen, Anders S.; Demler, Eugene; Lukin, Mikhail D.

    2005-01-01

    We describe a method to create fractional quantum Hall states of atoms confined in optical lattices. We show that the dynamics of the atoms in the lattice is analogous to the motion of a charged particle in a magnetic field if an oscillating quadrupole potential is applied together with a periodic modulation of the tunneling between lattice sites. In a suitable parameter regime the ground state in the lattice is of the fractional quantum Hall type, and we show how these states can be reached by melting a Mott-insulator state in a superlattice potential. Finally, we discuss techniques to observe these strongly correlated states

  12. Lattice gauge theories

    International Nuclear Information System (INIS)

    Petronzio, R.

    1992-01-01

    Lattice gauge theories are about fifteen years old and I will report on the present status of the field without making the elementary introduction that can be found in the proceedings of the last two conferences. The talk covers briefly the following subjects: the determination of α s , the status of spectroscopy, heavy quark physics and in particular the calculation of their hadronic weak matrix elements, high temperature QCD, non perturbative Higgs bounds, chiral theories on the lattice and induced theories

  13. Permutohedral Lattice CNNs

    OpenAIRE

    Kiefel, Martin; Jampani, Varun; Gehler, Peter V.

    2014-01-01

    This paper presents a convolutional layer that is able to process sparse input features. As an example, for image recognition problems this allows an efficient filtering of signals that do not lie on a dense grid (like pixel position), but of more general features (such as color values). The presented algorithm makes use of the permutohedral lattice data structure. The permutohedral lattice was introduced to efficiently implement a bilateral filter, a commonly used image processing operation....

  14. Renormalization of quark propagator, vertex functions, and twist-2 operators from twisted-mass lattice QCD at Nf=4

    Science.gov (United States)

    Blossier, Benoît.; Brinet, Mariane; Guichon, Pierre; Morénas, Vincent; Pène, Olivier; Rodríguez-Quintero, Jose; Zafeiropoulos, Savvas

    2015-06-01

    We present a precise nonperturbative determination of the renormalization constants in the mass independent RI'-MOM scheme. The lattice implementation uses the Iwasaki gauge action and four degenerate dynamical twisted-mass fermions. The gauge configurations are provided by the ETM Collaboration. Renormalization constants for scalar, pseudoscalar, vector and axial operators, as well as the quark propagator renormalization, are computed at three different values of the lattice spacing, two volumes and several twisted-mass parameters. The method we developed allows for a precise cross-check of the running, thanks to the particular proper treatment of hypercubic artifacts. Results for the twist-2 operator O44 are also presented.

  15. Additive lattice kirigami.

    Science.gov (United States)

    Castle, Toen; Sussman, Daniel M; Tanis, Michael; Kamien, Randall D

    2016-09-01

    Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes.

  16. Pregeometric quantum lattice: A general discussion

    International Nuclear Information System (INIS)

    Lehto, M.; Ninomiya, M.

    1985-05-01

    We put forward an idea that the fundamental, i.e. pregeometric, structure of spacetime is given by an abstract set, so called abstract simplicial complex ASC. Thus, at the pregeometric level there is no (smooth) spacetime manifold. However, we argue that the structure described by an abstract simplicial complex is dynamical. This dynamics is then assumed to ensure that ASC can be realized as a lattice on a four-dimensional manifold with the simplest topologies dominating. (orig.)

  17. Lattice regularized chiral perturbation theory

    International Nuclear Information System (INIS)

    Borasoy, Bugra; Lewis, Randy; Ouimet, Pierre-Philippe A.

    2004-01-01

    Chiral perturbation theory can be defined and regularized on a spacetime lattice. A few motivations are discussed here, and an explicit lattice Lagrangian is reviewed. A particular aspect of the connection between lattice chiral perturbation theory and lattice QCD is explored through a study of the Wess-Zumino-Witten term

  18. Vortex lattices in layered superconductors

    International Nuclear Information System (INIS)

    Prokic, V.; Davidovic, D.; Dobrosavljevic-Grujic, L.

    1995-01-01

    We study vortex lattices in a superconductor--normal-metal superlattice in a parallel magnetic field. Distorted lattices, resulting from the shear deformations along the layers, are found to be unstable. Under field variation, nonequilibrium configurations undergo an infinite sequence of continuous transitions, typical for soft lattices. The equilibrium vortex arrangement is always a lattice of isocell triangles, without shear

  19. Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings

    International Nuclear Information System (INIS)

    Halverson, Jonathan D; Kremer, Kurt; Grosberg, Alexander Y

    2013-01-01

    To study the conformational properties of unknotted and nonconcatenated ring polymers in the melt, we present a detailed qualitative and quantitative comparison of simulation data obtained by molecular dynamics simulation using an off-lattice bead-spring model and by Monte Carlo simulation using a lattice model. We observe excellent, and sometimes even unexpectedly good, agreement between the off-lattice and lattice results for many quantities measured including the gyration radii of the ring polymers, gyration radii of their subchains, contact probabilities, surface characteristics, number of contacts between subchains, and the static structure factors of the rings and their subchains. These results are, in part, put in contrast to Moore curves, and the open, linear polymer counterparts. While our analysis is extensive, our understanding of the ring melt conformations is still rather preliminary. (paper)

  20. The Dirac-Kaehler equation and fermions on the lattice

    International Nuclear Information System (INIS)

    Becher, P.

    1982-05-01

    The geometrical description of spinor fields by E. Kaehler is used to formulate a consistent lattice approximation of fermions. The relation to free simple Dirac fields as well as to Susskind's description of lattice fermions is clarified. The first steps towards a quantized interacting theory are given. The correspondence between the calculus of differential forms and concepts of algebraic topology is shown to be a useful method for a completely analogous treatment of the problems in the continuum and on the lattice. (orig.)

  1. Late complications following cryotherapy of lattice degeneration.

    Science.gov (United States)

    Benson, W E; Morse, P H; Nantawan, P

    1977-10-01

    We observed 341 patients who had received cryotherapy for lattice degeneration in order to identify possible late complications. Sequelae such as retinal tears posterior to an operculum or flap tears within treated areas showed that treatment did not necessarily prevent subsequent vitreous traction. Moreover, the newly created flap tears may extend beyond the treated area and can cause retinal detachment. Even scleral buckling did not necesserily prevent further traction. Therefore, we concluded that when cryotherapy is used to treat lattice degeneration, an adequate margin of surrounding retina should be treated and the treatment should extend to the ora serrata.

  2. Lattice degeneration of the retina.

    Science.gov (United States)

    Byer, N E

    1979-01-01

    Lattice degeneration of the retina is the most important of all clinically distinct entities that effect the peripheral fundus and are related to retinal detachment. The purpose of this review is to survey the extensive literature, to evaluate the many diverse opinions on this subject, and to correlate and summarize all the known facts regarding this disease entity. The disease is fully defined and described, both clinically and histologically. Some aspects of the disease are still poorly understood, and some remain controversial, especially in the area of management. For this reason, the indications for treatment are discussed under eight subsections, with a view toward providing practical guidelines for recommendations in management.

  3. A lattice model for influenza spreading.

    Directory of Open Access Journals (Sweden)

    Antonella Liccardo

    Full Text Available We construct a stochastic SIR model for influenza spreading on a D-dimensional lattice, which represents the dynamic contact network of individuals. An age distributed population is placed on the lattice and moves on it. The displacement from a site to a nearest neighbor empty site, allows individuals to change the number and identities of their contacts. The dynamics on the lattice is governed by an attractive interaction between individuals belonging to the same age-class. The parameters, which regulate the pattern dynamics, are fixed fitting the data on the age-dependent daily contact numbers, furnished by the Polymod survey. A simple SIR transmission model with a nearest neighbors interaction and some very basic adaptive mobility restrictions complete the model. The model is validated against the age-distributed Italian epidemiological data for the influenza A(H1N1 during the [Formula: see text] season, with sensible predictions for the epidemiological parameters. For an appropriate topology of the lattice, we find that, whenever the accordance between the contact patterns of the model and the Polymod data is satisfactory, there is a good agreement between the numerical and the experimental epidemiological data. This result shows how rich is the information encoded in the average contact patterns of individuals, with respect to the analysis of the epidemic spreading of an infectious disease.

  4. Checks for quality control of wedge dynamics in treatment units and the planning system

    International Nuclear Information System (INIS)

    Mateos Salvador, P.; Rodriguez Lopez, B.; Font Gelabert, J.; Hernandez Rodriguez, J.; Arino Gil, A.

    2013-01-01

    The objective of this study is to verify the implementation of enhanced dynamic wedge (EDW) vary in the Eclipse planning system and the experimental determination of the parameters that define the dosimetry characteristics of enhanced dynamic wedge of our treatment units. (Author)

  5. Lattice Gauge Theories Have Gravitational Duals

    International Nuclear Information System (INIS)

    Hellerman, Simeon

    2002-01-01

    In this paper we examine a certain threebrane solution of type IIB string theory whose long-wavelength dynamics are those of a supersymmetric gauge theory in 2+1 continuous and 1 discrete dimension, all of infinite extent. Low-energy processes in this background are described by dimensional deconstruction, a strict limit in which gravity decouples but the lattice spacing stays finite. Relating this limit to the near-horizon limit of our solution we obtain an exact, continuum gravitational dual of a lattice gauge theory with nonzero lattice spacing. H-flux in this translationally invariant background encodes the spatial discreteness of the gauge theory, and we relate the cutoff on allowed momenta to a giant graviton effect in the bulk

  6. Lattice Boltzmann model for numerical relativity.

    Science.gov (United States)

    Ilseven, E; Mendoza, M

    2016-02-01

    In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.

  7. Dynamics

    CERN Document Server

    Goodman, Lawrence E

    2001-01-01

    Beginning text presents complete theoretical treatment of mechanical model systems and deals with technological applications. Topics include introduction to calculus of vectors, particle motion, dynamics of particle systems and plane rigid bodies, technical applications in plane motions, theory of mechanical vibrations, and more. Exercises and answers appear in each chapter.

  8. Graphene antidot lattice waveguides

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor; Gunst, Tue; Markussen, Troels

    2012-01-01

    We introduce graphene antidot lattice waveguides: nanostructured graphene where a region of pristine graphene is sandwiched between regions of graphene antidot lattices. The band gaps in the surrounding antidot lattices enable localized states to emerge in the central waveguide region. We model...... the waveguides via a position-dependent mass term in the Dirac approximation of graphene and arrive at analytical results for the dispersion relation and spinor eigenstates of the localized waveguide modes. To include atomistic details we also use a tight-binding model, which is in excellent agreement...... with the analytical results. The waveguides resemble graphene nanoribbons, but without the particular properties of ribbons that emerge due to the details of the edge. We show that electrons can be guided through kinks without additional resistance and that transport through the waveguides is robust against...

  9. Techniques for transparent lattice measurement and correction

    Science.gov (United States)

    Cheng, Weixing; Li, Yongjun; Ha, Kiman

    2017-07-01

    A novel method has been successfully demonstrated at NSLS-II to characterize the lattice parameters with gated BPM turn-by-turn (TbT) capability. This method can be used at high current operation. Conventional lattice characterization and tuning are carried out at low current in dedicated machine studies which include beam-based measurement/correction of orbit, tune, dispersion, beta-beat, phase advance, coupling etc. At the NSLS-II storage ring, we observed lattice drifting during beam accumulation in user operation. Coupling and lifetime change while insertion device (ID) gaps are moved. With the new method, dynamical lattice correction is possible to achieve reliable and productive operations. A bunch-by-bunch feedback system excites a small fraction (∼1%) of bunches and gated BPMs are aligned to see those bunch motions. The gated TbT position data are used to characterize the lattice hence correction can be applied. As there are ∼1% of total charges disturbed for a short period of time (several ms), this method is transparent to general user operation. We demonstrated the effectiveness of these tools during high current user operation.

  10. Exact Lattice Supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-03-31

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

  11. Novel spin dynamics in ferrimagnetic molecular chains from {sup 1}H NMR and {mu}SR spin-lattice relaxation measurements

    Energy Technology Data Exchange (ETDEWEB)

    Micotti, E. E-mail: micotti@fisicavolta.unipv.it; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L

    2004-05-01

    The spin dynamics in the helical chain Co(hfac){sub 2}NITPhOMe has been investigated by {sup 1}H NMR and {mu}SR relaxation. In the temperature range 15

  12. Doubly Robust Estimation of Optimal Dynamic Treatment Regimes

    DEFF Research Database (Denmark)

    Barrett, Jessica K; Henderson, Robin; Rosthøj, Susanne

    2014-01-01

    We compare methods for estimating optimal dynamic decision rules from observational data, with particular focus on estimating the regret functions defined by Murphy (in J. R. Stat. Soc., Ser. B, Stat. Methodol. 65:331-355, 2003). We formulate a doubly robust version of the regret-regression appro......We compare methods for estimating optimal dynamic decision rules from observational data, with particular focus on estimating the regret functions defined by Murphy (in J. R. Stat. Soc., Ser. B, Stat. Methodol. 65:331-355, 2003). We formulate a doubly robust version of the regret......-regression approach of Almirall et al. (in Biometrics 66:131-139, 2010) and Henderson et al. (in Biometrics 66:1192-1201, 2010) and demonstrate that it is equivalent to a reduced form of Robins' efficient g-estimation procedure (Robins, in Proceedings of the Second Symposium on Biostatistics. Springer, New York, pp....... 189-326, 2004). Simulation studies suggest that while the regret-regression approach is most efficient when there is no model misspecification, in the presence of misspecification the efficient g-estimation procedure is more robust. The g-estimation method can be difficult to apply in complex...

  13. Dispersed droplet dynamics during produced water treatment in oil industry

    NARCIS (Netherlands)

    van Eijkeren, D.F.

    2016-01-01

    For Lagrangian particle tracking applied to swirling flow produced water treatment the influence of the history force is investigated. In the expression for the history force an existing Reynolds number dependent kernel is adapted and validated for a range of experimental data for settling spheres.

  14. Quarks, gluons and lattices

    International Nuclear Information System (INIS)

    Krojts, M.

    1987-01-01

    The book by the known american physicist-theoretist M.Kreuts represents the first monography in world literature, where a new perspective direction in elementary particle physics and quantum field theory - lattice formulation of gauge theories is stated systematically. Practically all main ideas of this direction are given. Material is stated in systematic and understandable form

  15. Phenomenology Using Lattice QCD

    Science.gov (United States)

    Gupta, R.

    2005-08-01

    This talk provides a brief summary of the status of lattice QCD calculations of the light quark masses and the kaon bag parameter BK. Precise estimates of these four fundamental parameters of the standard model, i.e., mu, md, ms and the CP violating parameter η, help constrain grand unified models and could provide a window to new physics.

  16. Baryons on the lattice

    International Nuclear Information System (INIS)

    Bali, G.S.

    2005-01-01

    I comment on progress of lattice QCD techniques and calculations. Recent results on pentaquark masses as well as of the spectrum of excited baryons are summarized and interpreted. The present state of calculations of quantities related to the nucleon structure and of electromagnetic transition form factors is surveyed

  17. Finite lattice extrapolation algorithms

    International Nuclear Information System (INIS)

    Henkel, M.; Schuetz, G.

    1987-08-01

    Two algorithms for sequence extrapolation, due to von den Broeck and Schwartz and Bulirsch and Stoer are reviewed and critically compared. Applications to three states and six states quantum chains and to the (2+1)D Ising model show that the algorithm of Bulirsch and Stoer is superior, in particular if only very few finite lattice data are available. (orig.)

  18. Lattice Multiverse Models

    OpenAIRE

    Williamson, S. Gill

    2010-01-01

    Will the cosmological multiverse, when described mathematically, have easily stated properties that are impossible to prove or disprove using mathematical physics? We explore this question by constructing lattice multiverses which exhibit such behavior even though they are much simpler mathematically than any likely cosmological multiverse.

  19. Quantum lattice problems

    NARCIS (Netherlands)

    de Raedt, Hans; von der Linden, W.; Binder, K

    1995-01-01

    In this chapter we review methods currently used to perform Monte Carlo calculations for quantum lattice models. A detailed exposition is given of the formalism underlying the construction of the simulation algorithms. We discuss the fundamental and technical difficulties that are encountered and

  20. Convex Lattice Polygons

    Science.gov (United States)

    Scott, Paul

    2006-01-01

    A "convex" polygon is one with no re-entrant angles. Alternatively one can use the standard convexity definition, asserting that for any two points of the convex polygon, the line segment joining them is contained completely within the polygon. In this article, the author provides a solution to a problem involving convex lattice polygons.

  1. Lattices for antiproton rings

    International Nuclear Information System (INIS)

    Autin, B.

    1984-01-01

    After a description of the constraints imposed by the cooling of Antiprotons on the lattice of the rings, the reasons which motivate the shape and the structure of these machines are surveyed. Linear and non-linear beam optics properties are treated with a special amplification to the Antiproton Accumulator. (orig.)

  2. Pion structure from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Javadi Motaghi, Narjes

    2015-05-12

    In this thesis we use lattice QCD to compute the second Mellin moments of pion generalized parton distributions and pion electromagnetic form factors. For our calculations we are able to analyze a large set of gauge configurations with 2 dynamical flavours using non-perturbatively the improved Wilson-Sheikholeslami-Wohlert fermionic action pion masses ranging down to 151 MeV. By employing improved smearing we were able to suppress excited state contamination. However, our data in the physical quark mass limit show that some excited state contamination remains. We show the non-zero sink momentum is optimal for the computation of the electromagnetic form factors and generalized form factors at finite momenta.

  3. Electron-impact ionization of atomic hydrogen: dynamical variational treatment

    Energy Technology Data Exchange (ETDEWEB)

    Defrance, P.; Lecointre, J. [Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Kereselidze, T.; Machavariani, Z.S. [Department of Exact and Natural Sciences, Tbilissi State University, Tbilissi (Georgia)

    2011-10-15

    A simple and straightforward calculating scheme is proposed for electron-impact single and multiple ionization of atoms. The method is based on the application of the Hulthen-Kohn dynamical variational principle. An effective charge seen by the scattered electron is determined for a certain type of trial wave functions mathematically in a rigorous way excluding any empirical assumptions. Validity of the elaborated approach is assessed by calculating triply differential cross section (TDCS) for electron-impact ionization of hydrogen. It is shown that, inclusion of the effective charge into the calculation reduces height of a 'binary peak' in comparison with the first Born approximation result. The height of a 'recoil peak' depends on the sign of the effective charge. The calculated TDCS are compared with the available experimental data and with the results of sophisticated theories and agreement is found. (authors)

  4. Two-dimensional exactly and completely integrable dynamic systems (Monopoles, instantons, dual models, relativistic strings, Lund-Regge model, generalized Toda lattice, etc)

    International Nuclear Information System (INIS)

    Leznov, A.N.; Saveliev, M.V.

    1982-01-01

    An investigation of two-dimensional exactly and completely integrable dynamical systems associated with the local part of an arbitrary Lie algebra g whose grading is consistent with an arbitrary integral embedding of 3d-subalgebra in g has been carried out. The corresponding systems of nonlinear partial differential equations of the second order h been constructed in an explicit form and their genral solutions in the sense of a Goursat problem have been obtained. A method for the construction of a wide class of infinite-dimensional Lie algebras of finite growth has been proposed

  5. [Alcohol withdrawal syndrome dynamics during treatment with nooclerin (deanoli aceglumas)].

    Science.gov (United States)

    Agibalova, T V; Buzik, O Zh; Rychkova, O V; Smyshlyaev, A V; Rumbesht, V V

    2018-01-01

    To study the efficacy of nooclerin (deanoli aceglumas) in alcohol withdrawal syndrome assessed by clinical and biochemical characteristics. A multicenter, open, randomized, comparative study of nooclerin in the complex treatment of alcohol withdrawal syndrome included 90 patients. The patients were randomized into nooclerin group (n=55) and control group (n=35). Nooclerin reduced alcohol withdrawal symptoms more significantly throughout the whole study period. There were significant between-group differences on the Clinical Institute Withdrawal Assessment of Alcohol Scale (CIWA-Ar) and the Multidimensional Fatigue Inventory (МFI-20). However, patients exhibited no excessive activity. No adverse side-effects were observed.

  6. Optimization of multi-stage dynamic treatment regimes utilizing accumulated data.

    Science.gov (United States)

    Huang, Xuelin; Choi, Sangbum; Wang, Lu; Thall, Peter F

    2015-11-20

    In medical therapies involving multiple stages, a physician's choice of a subject's treatment at each stage depends on the subject's history of previous treatments and outcomes. The sequence of decisions is known as a dynamic treatment regime or treatment policy. We consider dynamic treatment regimes in settings where each subject's final outcome can be defined as the sum of longitudinally observed values, each corresponding to a stage of the regime. Q-learning, which is a backward induction method, is used to first optimize the last stage treatment then sequentially optimize each previous stage treatment until the first stage treatment is optimized. During this process, model-based expectations of outcomes of late stages are used in the optimization of earlier stages. When the outcome models are misspecified, bias can accumulate from stage to stage and become severe, especially when the number of treatment stages is large. We demonstrate that a modification of standard Q-learning can help reduce the accumulated bias. We provide a computational algorithm, estimators, and closed-form variance formulas. Simulation studies show that the modified Q-learning method has a higher probability of identifying the optimal treatment regime even in settings with misspecified models for outcomes. It is applied to identify optimal treatment regimes in a study for advanced prostate cancer and to estimate and compare the final mean rewards of all the possible discrete two-stage treatment sequences. Copyright © 2015 John Wiley & Sons, Ltd.

  7. Superspace approach to lattice supersymmetry

    International Nuclear Information System (INIS)

    Kostelecky, V.A.; Rabin, J.M.

    1984-01-01

    We construct a cubic lattice of discrete points in superspace, as well as a discrete subgroup of the supersymmetry group which maps this ''superlattice'' into itself. We discuss the connection between this structure and previous versions of lattice supersymmetry. Our approach clarifies the mathematical problems of formulating supersymmetric lattice field theories and suggests new methods for attacking them

  8. Basis reduction for layered lattices

    NARCIS (Netherlands)

    Torreão Dassen, Erwin

    2011-01-01

    We develop the theory of layered Euclidean spaces and layered lattices. We present algorithms to compute both Gram-Schmidt and reduced bases in this generalized setting. A layered lattice can be seen as lattices where certain directions have infinite weight. It can also be

  9. An overview of lattice QCD

    International Nuclear Information System (INIS)

    Woloshyn, R.M.

    1988-03-01

    The basic concepts of the Lagrangian formulation of lattice field theory are discussed. The Wilson and staggered schemes for dealing with fermions on the lattice are described. Some recent results for hadron masses and vector and axial vector current matrix elements in lattice QCD are reviewed. (Author) (118 refs., 16 figs.)

  10. Basis reduction for layered lattices

    NARCIS (Netherlands)

    E.L. Torreão Dassen (Erwin)

    2011-01-01

    htmlabstractWe develop the theory of layered Euclidean spaces and layered lattices. With this new theory certain problems that usually are solved by using classical lattices with a "weighting" gain a new, more natural form. Using the layered lattice basis reduction algorithms introduced here these

  11. Quantum treatment of the Ar-HI photodissociation dynamics

    International Nuclear Information System (INIS)

    Lopez-Lopez, Sergio; Prosmiti, Rita; Garcia-Vela, Alberto

    2004-01-01

    A wave packet simulation of the ultraviolet photolysis dynamics of Ar-HI(v=0) is reported. Cluster photodissociation is started from two different initial states, namely, the ground van der Waals (vdW) and the first excited vdW bending state, associated with the Ar-I-H and Ar-H-I isomeric forms of the system, respectively. Formation of Ar-I radical products is investigated over the energy range of the cluster absorption spectrum. It is found that the yield of bound Ar-I radical complexes is typically 90%-100% and 70%-80% for the initial states associated with the Ar-I-H and Ar-H-I isomers, respectively. This result is in agreement with the experimentally observed time-of-flight spectrum of the hydrogen fragment produced after Ar-HI photodissociation. The high Ar-I yield is explained mainly by the small amount of energy available for the radical that is converted into internal energy in the photofragmentation process, which enhances the Ar-I survival probability. Quantum interference effects manifest themselves in structures in the angular distribution of the hydrogen fragment, and in pronounced rainbow patterns in the rotational distributions of the Ar-I radical

  12. Lattice-Boltzmann simulations of droplet evaporation

    KAUST Repository

    Ledesma-Aguilar, Rodrigo; Vella, Dominic; Yeomans, Julia M.

    2014-01-01

    © the Partner Organisations 2014. We study the utility and validity of lattice-Boltzmann (LB) simulations to explore droplet evaporation driven by a concentration gradient. Using a binary-fluid lattice-Boltzmann algorithm based on Cahn-Hilliard dynamics, we study the evaporation of planar films and 3D sessile droplets from smooth solid surfaces. Our results show that LB simulations accurately reproduce the classical regime of quasi-static dynamics. Beyond this limit, we show that the algorithm can be used to explore regimes where the evaporative and diffusive timescales are not widely separated, and to include the effect of boundaries of prescribed driving concentration. We illustrate the method by considering the evaporation of a droplet from a solid surface that is chemically patterned with hydrophilic and hydrophobic stripes. This journal is

  13. Lattice-Boltzmann simulations of droplet evaporation

    KAUST Repository

    Ledesma-Aguilar, Rodrigo

    2014-09-04

    © the Partner Organisations 2014. We study the utility and validity of lattice-Boltzmann (LB) simulations to explore droplet evaporation driven by a concentration gradient. Using a binary-fluid lattice-Boltzmann algorithm based on Cahn-Hilliard dynamics, we study the evaporation of planar films and 3D sessile droplets from smooth solid surfaces. Our results show that LB simulations accurately reproduce the classical regime of quasi-static dynamics. Beyond this limit, we show that the algorithm can be used to explore regimes where the evaporative and diffusive timescales are not widely separated, and to include the effect of boundaries of prescribed driving concentration. We illustrate the method by considering the evaporation of a droplet from a solid surface that is chemically patterned with hydrophilic and hydrophobic stripes. This journal is

  14. Few quantum particles on one dimensional lattices

    International Nuclear Information System (INIS)

    Valiente Cifuentes, Manuel

    2010-01-01

    There is currently a great interest in the physics of degenerate quantum gases and low-energy few-body scattering due to the recent experimental advances in manipulation of ultracold atoms by light. In particular, almost perfect periodic potentials, called optical lattices, can be generated. The lattice spacing is fixed by the wavelength of the laser field employed and the angle betwen the pair of laser beams; the lattice depth, defining the magnitude of the different band gaps, is tunable within a large interval of values. This flexibility permits the exploration of different regimes, ranging from the ''free-electron'' picture, modified by the effective mass for shallow optical lattices, to the tight-binding regime of a very deep periodic potential. In the latter case, effective single-band theories, widely used in condensed matter physics, can be implemented with unprecedent accuracy. The tunability of the lattice depth is nowadays complemented by the use of magnetic Feshbach resonances which, at very low temperatures, can vary the relevant atom-atom scattering properties at will. Moreover, optical lattices loaded with gases of effectively reduced dimensionality are experimentally accessible. This is especially important for one spatial dimension, since most of the exactly solvable models in many-body quantum mechanics deal with particles on a line; therefore, experiments with one-dimensional gases serve as a testing ground for many old and new theories which were regarded as purely academic not so long ago. The physics of few quantum particles on a one-dimensional lattice is the topic of this thesis. Most of the results are obtained in the tight-binding approximation, which is amenable to exact numerical or analytical treatment. For the two-body problem, theoretical methods for calculating the stationary scattering and bound states are developed. These are used to obtain, in closed form, the two-particle solutions of both the Hubbard and extended Hubbard models

  15. Few quantum particles on one dimensional lattices

    Energy Technology Data Exchange (ETDEWEB)

    Valiente Cifuentes, Manuel

    2010-06-18

    There is currently a great interest in the physics of degenerate quantum gases and low-energy few-body scattering due to the recent experimental advances in manipulation of ultracold atoms by light. In particular, almost perfect periodic potentials, called optical lattices, can be generated. The lattice spacing is fixed by the wavelength of the laser field employed and the angle betwen the pair of laser beams; the lattice depth, defining the magnitude of the different band gaps, is tunable within a large interval of values. This flexibility permits the exploration of different regimes, ranging from the ''free-electron'' picture, modified by the effective mass for shallow optical lattices, to the tight-binding regime of a very deep periodic potential. In the latter case, effective single-band theories, widely used in condensed matter physics, can be implemented with unprecedent accuracy. The tunability of the lattice depth is nowadays complemented by the use of magnetic Feshbach resonances which, at very low temperatures, can vary the relevant atom-atom scattering properties at will. Moreover, optical lattices loaded with gases of effectively reduced dimensionality are experimentally accessible. This is especially important for one spatial dimension, since most of the exactly solvable models in many-body quantum mechanics deal with particles on a line; therefore, experiments with one-dimensional gases serve as a testing ground for many old and new theories which were regarded as purely academic not so long ago. The physics of few quantum particles on a one-dimensional lattice is the topic of this thesis. Most of the results are obtained in the tight-binding approximation, which is amenable to exact numerical or analytical treatment. For the two-body problem, theoretical methods for calculating the stationary scattering and bound states are developed. These are used to obtain, in closed form, the two-particle solutions of both the Hubbard and

  16. Topological Properties and the Dynamical Crossover from Mixed-Valence to Kondo-Lattice Behavior in the Golden Phase of SmS.

    Science.gov (United States)

    Kang, Chang-Jong; Choi, Hong Chul; Kim, Kyoo; Min, B I

    2015-04-24

    We have investigated temperature-dependent behaviors of electronic structure and resistivity in a mixed-valent golden phase of SmS, based on the dynamical mean-field-theory band-structure calculations. Upon cooling, the coherent Sm 4f bands are formed to produce the hybridization-induced pseudogap near the Fermi level, and accordingly the topology of the Fermi surface is changed to exhibit a Lifshitz-like transition. The surface states emerging in the bulk gap region are found to be not topologically protected states but just typical Rashba spin-polarized states, indicating that SmS is not a topological Kondo semimetal. From the analysis of anomalous resistivity behavior in SmS, we have identified universal energy scales, which characterize the Kondo-mixed-valent semimetallic systems.

  17. Lattice gauge theory approach to quantum chromodynamics

    International Nuclear Information System (INIS)

    Kogut, J.B.

    1983-01-01

    The author reviews in a pedagogical fashion some of the recent developments in lattice quantum chromodynamics. This review emphasizes explicit examples and illustrations rather than general proofs and analyses. It begins with a discussion of the heavy-quark potential in continuum quantum chromodynamics. Asymptotic freedom and renormalization-group improved perturbation theory are discussed. A simple dielectric model of confinement is considered as an intuitive guide to the vacuum of non-Abelian gauge theories. Next, the Euclidean form of lattice gauge theory is introduced, and an assortment of calculational methods are reviewed. These include high-temperature expansions, duality, Monte Carlo computer simulations, and weak coupling expansions. A #betta#-parameter calculation for asymptotically free-spin models is presented. The Hamiltonian formulation of lattice gauge theory is presented and is illustrated in the context of flux tube dynamics. Roughening transitions, Casimir forces, and the restoration of rotational symmetry are discussed. Mechanisms of confinement in lattice theories are illustrated in the two-dimensional electrodynamics of the planar model and the U(1) gauge theory in four dimensions. Generalized actions for SU(2) gauge theories and the relevance of monopoles and strings to crossover phenomena are considered. A brief discussion of the continuity of fields and topologial charge in asymptotically free lattice models is presented. The final major topic of this review concerns lattice fermions. The species doubling problem and its relation to chiral symmetry are illustrated. Staggered Euclidean fermion methods are discussed in detail, with an emphasis on species counting, remnants of chiral symmetry, Block spin variables, and the axial anomaly. Numerical methods for including fermions in computer simulations are considered. Jacobi and Gauss-Siedel inversion methods to obtain the fermion propagator in a background gauge field are reviewed

  18. A comparison of the lattice discrete particle method to the finite-element method and the K&C material model for simulating the static and dynamic response of concrete.

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Jovanca J.; Bishop, Joseph E.

    2013-11-01

    This report summarizes the work performed by the graduate student Jovanca Smith during a summer internship in the summer of 2012 with the aid of mentor Joe Bishop. The projects were a two-part endeavor that focused on the use of the numerical model called the Lattice Discrete Particle Model (LDPM). The LDPM is a discrete meso-scale model currently used at Northwestern University and the ERDC to model the heterogeneous quasi-brittle material, concrete. In the first part of the project, LDPM was compared to the Karagozian and Case Concrete Model (K&C) used in Presto, an explicit dynamics finite-element code, developed at Sandia National Laboratories. In order to make this comparison, a series of quasi-static numerical experiments were performed, namely unconfined uniaxial compression tests on four varied cube specimen sizes, three-point bending notched experiments on three proportional specimen sizes, and six triaxial compression tests on a cylindrical specimen. The second part of this project focused on the application of LDPM to simulate projectile perforation on an ultra high performance concrete called CORTUF. This application illustrates the strengths of LDPM over traditional continuum models.

  19. Datagrids for lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Buechner, O. [Zentralinstitut fuer Angewandte Mathematik ZAM, 52425 Juelich (Germany); Ernst, M. [Deutsches Elektronen-Synchrotron DESY, 22603 Hamburg (Germany); Jansen, K. [John von Neumann-Institut fuer Computing NIC/DESY, 15738 Zeuthen (Germany); Lippert, Th. [Zentralinstitut fuer Angewandte Mathematik ZAM, 52425 Juelich (Germany); Melkumyan, D. [Deutsches Elektronen-Synchrotron DESY, 15738 Zeuthen (Germany); Orth, B. [Zentralinstitut fuer Angewandte Mathematik ZAM, 52425 Juelich (Germany); Pleiter, D. [John von Neumann-Institut fuer Computing NIC/DESY, 15738 Zeuthen (Germany)]. E-mail: dirk.pleiter@desy.de; Stueben, H. [Konrad-Zuse-Institut fuer Informationstechnik ZIB, 14195 Berlin (Germany); Wegner, P. [Deutsches Elektronen-Synchrotron DESY, 15738 Zeuthen (Germany); Wollny, S. [Konrad-Zuse-Institut fuer Informationstechnik ZIB, 14195 Berlin (Germany)

    2006-04-01

    As the need for computing resources to carry out numerical simulations of Quantum Chromodynamics (QCD) formulated on a lattice has increased significantly, efficient use of the generated data has become a major concern. To improve on this, groups plan to share their configurations on a worldwide level within the International Lattice DataGrid (ILDG). Doing so requires standardized description of the configurations, standards on binary file formats and common middleware interfaces. We describe the requirements and problems, and discuss solutions. Furthermore, an overview is given on the implementation of the LatFor DataGrid [http://www-zeuthen.desy.de/latfor/ldg], a France/German/Italian grid that will be one of the regional grids within the ILDG grid-of-grids concept.

  20. Lattice QCD for cosmology

    International Nuclear Information System (INIS)

    Borsanyi, Sz.; Kampert, K.H.; Fodor, Z.; Forschungszentrum Juelich; Eoetvoes Univ., Budapest

    2016-06-01

    We present a full result for the equation of state (EoS) in 2+1+1 (up/down, strange and charm quarks are present) flavour lattice QCD. We extend this analysis and give the equation of state in 2+1+1+1 flavour QCD. In order to describe the evolution of the universe from temperatures several hundreds of GeV to the MeV scale we also include the known effects of the electroweak theory and give the effective degree of freedoms. As another application of lattice QCD we calculate the topological susceptibility (χ) up to the few GeV temperature region. These two results, EoS and χ, can be used to predict the dark matter axion's mass in the post-inflation scenario and/or give the relationship between the axion's mass and the universal axionic angle, which acts as a initial condition of our universe.