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Sample records for dynamical anisotropic lattices

  1. Vortex dynamics in anisotropic traps

    SciTech Connect

    McEndoo, S.; Busch, Th.

    2010-07-15

    We investigate the dynamics of linear vortex lattices in anisotropic traps in two dimensions and show that the interplay between the rotation and the anisotropy leads to a rich but highly regular dynamics.

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

    PubMed Central

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

    2015-01-01

    Recent advances in the four-dimensional ultrafast transmission electron microscope (4D-UTEM) with combined spatial and temporal resolutions have made it possible to directly visualize structural dynamics of materials at the atomic level. Herein, we report on our development on a 4D-UTEM which can be operated properly on either the photo-emission or the thermionic mode. We demonstrate its ability to obtain sequences of snapshots with high spatial and temporal resolutions in the study of lattice dynamics of the multi-walled carbon nanotubes (MWCNTs). This investigation provides an atomic level description of remarkable anisotropic lattice dynamics at the picosecond timescales. Moreover, our UTEM measurements clearly reveal that distinguishable lattice relaxations appear in intra-tubular sheets on an ultrafast timescale of a few picoseconds and after then an evident lattice expansion along the radial direction. These anisotropic behaviors in the MWCNTs are considered arising from the variety of chemical bonding, i.e. the weak van der Waals bonding between the tubular planes and the strong covalent sp2-hybridized bonds in the tubular sheets. PMID:25672762

  3. Dynamics of Anisotropic Universes

    NASA Astrophysics Data System (ADS)

    Perez, Jérôme

    2006-11-01

    We present a general study of the dynamical properties of Anisotropic Bianchi Universes in the context of Einstein General Relativity. Integrability results using Kovalevskaya exponents are reported and connected to general knowledge about Bianchi dynamics. Finally, dynamics toward singularity in Bianchi type VIII and IX universes are showed to be equivalent in some precise sence.

  4. First results from $2+1$ dynamical quark flavors on an anisotropic lattice: light-hadron spectroscopy and setting the strange-quark mass

    SciTech Connect

    Lin, Huey-Wen; Cohen, Saul; Dudek, Jozef; Edwards, Robert; Joo, Balint; Richards, David; Bulava, John; Foley, Justin; Morningstar, Colin; Engelson, Eric; Wallace, Stephen; Juge, Jimmy; Mathur, Nilmani; Peardon, Michael; Ryan, Sinead

    2009-02-01

    We present the first light-hadron spectroscopy on a set of $N_f=2+1$ dynamical, anisotropic lattices. A convenient set of coordinates that parameterize the two-dimensional plane of light and strange-quark masses is introduced. These coordinates are used to extrapolate data obtained at the simulated values of the quark masses to the physical light and strange-quark point. A measurement of the Sommer scale on these ensembles is made and the performance of the hybrid Monte Carlo algorithm used for generating the ensembles is estimated.

  5. Relativistic heavy quark spectrum on anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Liao, Xiaodong

    We report a fully relativistic quenched calculation of the heavy quark spectrum, including both charmonium and bottomonium, using anisotropic lattice QCD. We demonstrate that a fully relativistic treatment of a heavy quark system is well-suited to address the large systematic errors in non-relativistic calculations. In addition, the anisotropic lattice formulation is a very efficient framework for calculations requiring high temporal resolutions. A detailed excited charmonium spectrum is obtained, including both the exotic hybrids (with JPC = 1-+ , 0+-, 2+-) and orbitally excited mesons (with orbital angular momentum up to 3). Using three different lattice spacings (0.197, 0.131, and 0.092 fm), we perform a continuum extrapolation of the spectrum. The lowest lying exotic hybrid 1-+ lies at 4.428(41) GeV, slightly above the D**D (S + P wave) threshold of 4.287 GeV. Another two exotic hybrids 0+- and 2 +- are determined to be 4.70(17) GeV and 4.895(88) GeV, respectively. Our finite volume analysis confirms that our lattices are large enough to accommodate all the excited states reported here. We did the first relativistic calculation of the quenched bottomonium spectrum from anisotropic lattices. Using a very fine discretization in the temporal direction we were able to go beyond the non-relativistic approximation and perform a continuum extrapolation of our results from five different lattice spacings (0.04--0.17 fm) and two anisotropies (4 and 5). We investigate several systematic errors within the quenched approximation and compare our results with those from non-relativistic simulations.

  6. Spin liquids on an anisotropic kagome lattice

    NASA Astrophysics Data System (ADS)

    Schaffer, Robert; Hwang, Kyusung; Huh, Yejin; Kim, Yong Baek

    Much recent theoretical and experimental effort has been devoted to the search for quantum spin liquids, which arise in the presence of strong frustration of magnetic interactions. Motivated by recent experiments on the vanadium oxyfluoride material DQVOF, we examine possible spin liquid phases on an anisotropic kagome lattice of S = 1 / 2 spins, in which the C6 symmetry is broken to C3. Using the projective symmetry group analysis, we determine the possible phases for both bosonic and fermionic Z2 spin liquids on this lattice. Using VMC, we study the Heisenberg model on this lattice, and show that a Z2 spin liquid emerges as the ground state in the presence of this anisotropy.

  7. Glueball spectrum from an anisotropic lattice study

    SciTech Connect

    Morningstar, C.J.; Peardon, M.

    1999-08-01

    The spectrum of glueballs below 4 GeV in the SU(3) pure-gauge theory is investigated using Monte Carlo simulations of gluons on several anisotropic lattices with spatial grid separations ranging from 0.1 to 0.4 fm. Systematic errors from discretization and finite volume are studied, and the continuum spin quantum numbers are identified. Care is taken to distinguish single glueball states from two-glueball and torelon-pair states. Our determination of the spectrum significantly improves upon previous Wilson action calculations. {copyright} {ital 1999} {ital The American Physical Society}

  8. Lattice dynamical calculations of anisotropic temperature factors of atoms in quartz, and the structure of β-quartz

    NASA Astrophysics Data System (ADS)

    Kihara, Kuniaki

    1993-02-01

    Temperature factors for oxygen and silicon atoms in β-quartz were calculated on a Born-von Karman lattice dynamical model of an ordered structure. The calculated thermal ellipsoids were in excellent agreements with those of the previous structure refinements of the order model, for both magnitudes and orientations of the principal axes. The temperature factors are contributed mainly by the soft optic modes in Γ-M and the lowest-lying acoustic modes along Γ-A, which are also strongly temperature-dependent. The cusp-shaped temperature dependence of mean square displacements, , of oxygen atom, observed previously around the α- β transition, are resulted from the softening of these modes. The temperature-dependent modes in Γ-A were also found to cause diffuse scattering extending along ±c* of the fourth hexagon of the hk0 reciprocal lattice plane. The negative expansion known in β-quartz were interpreted in terms of asymmetrical forces exerting on oxygen atoms in Si-O-Si bending modes. In β-quartz, librational motions of oxygen atoms around Si-Si lines with large amplitudes, whose center is just on the β-position of high symmetry, must be possible under the condition that bending tetrahedral O-Si-O angles is energetically more favourable than compressing or stretching Si-O bonds.

  9. Coarsening dynamics in elastically anisotropic alloys

    SciTech Connect

    Pfau, B.; Stadler, L.-M.; Sepiol, B.; Vogl, G.; Weinkamer, R.; Kantelhardt, J. W.; Zontone, F.

    2006-05-01

    We study in situ the coarsening dynamics in elastically anisotropic phase-separating alloys, taking advantage of coherent x rays. Temporally fluctuating speckle intensities are analyzed for two different Ni-Al-Mo samples with different lattice misfits between precipitates and matrix. The detected long-term correlations depend not only on the norm but strongly on the direction of the scattering vector--an unambiguous proof of direction-dependent coarsening dynamics. For strong lattice misfits, our results indicate coalescence of precipitates in the {l_brace}100{r_brace} planes.

  10. Effective Dirac Hamiltonian for anisotropic honeycomb lattices: Optical properties

    NASA Astrophysics Data System (ADS)

    Oliva-Leyva, M.; Naumis, Gerardo G.

    2016-01-01

    We derive the low-energy Hamiltonian for a honeycomb lattice with anisotropy in the hopping parameters. Taking the reported Dirac Hamiltonian for the anisotropic honeycomb lattice, we obtain its optical conductivity tensor and its transmittance for normal incidence of linearly polarized light. Also, we characterize its dichroic character due to the anisotropic optical absorption. As an application of our general findings, which reproduce the previous case of uniformly strained graphene, we study the optical properties of graphene under a nonmechanical distortion.

  11. Lattice study of anisotropic quantum electrodynamics in three dimensions

    NASA Astrophysics Data System (ADS)

    Hands, Simon; Thomas, Iorwerth Owain

    2005-08-01

    We present results from a Monte Carlo simulation of noncompact lattice QED in three dimensions on a 163 lattice in which an explicit anisotropy between x and y hopping terms has been introduced into the action. This formulation is inspired by recent formulations of anisotropic QED3 as an effective theory of the non-superconducting portion of the cuprate phase diagram, with relativistic fermion degrees of freedom defined near the nodes of the gap function on the Fermi surface, the anisotropy encapsulating the different Fermi and Gap velocities at the node, and the massless photon degrees of freedom reproducing the dynamics of the phase disorder of the superconducting order parameter. Using a parameter set corresponding in the isotropic limit to broken chiral symmetry (in field theory language) or a spin density wave (in condensed matter physics language), our results show that the renormalized anisotropy, defined in terms of the ratio of correlation lengths of gauge invariant bound states in the x and y directions, exceeds the explicit anisotropy κ introduced in the lattice action, implying in contrast to recent analytic results that anisotropy is a relevant deformation of QED3 . There also appears to be a chiral symmetry restoring phase transition at κc≃4.5 , implying that the pseudogap phase persists down to T=0 in the cuprate phase diagram.

  12. Dynamical analysis of anisotropic inflation

    NASA Astrophysics Data System (ADS)

    Karčiauskas, Mindaugas

    2016-06-01

    The inflaton coupling to a vector field via the f(φ)2F μνFμν term is used in several contexts in the literature, such as to generate primordial magnetic fields, to produce statistically anisotropic curvature perturbation, to support anisotropic inflation, and to circumvent the η-problem. In this work, I perform dynamical analysis of this system allowing for the most general Bianchi I initial conditions. I also confirm the stability of attractor fixed points along phase-space directions that had not been investigated before.

  13. Quark-gluon plasma phenomenology from anisotropic lattice QCD

    NASA Astrophysics Data System (ADS)

    Skullerud, Jon-Ivar; Aarts, Gert; Allton, Chris; Amato, Alessandro; Burnier, Yannis; Evans, P. Wynne M.; Giudice, Pietro; Hands, Simon; Harris, Tim; Kelly, Aoife; Kim, Seyong; Lombardo, Maria Paola; Oktay, Mehmet B.; Rothkopf, Alexander; Ryan, Sinéad M.

    2016-01-01

    The FASTSUM collaboration has been carrying out simulations of Nf = 2 + 1 QCD at nonzero temperature in the fixed-scale approach using anisotropic lattices. Here we present the status of these studies, including recent results for electrical conductivity and charge diffusion, and heavy quarkonium (charm and beauty) physics.

  14. Heavy quarks on anisotropic lattices: The charmonium spectrum

    NASA Astrophysics Data System (ADS)

    Chen, Ping

    2000-10-01

    We present results for the mass spectrum of cc¯ mesons simulated on anisotropic lattices where the temporal spacing is only half of the spatial spacing. The lattice QCD action is the Wilson gauge action plus the clover-improved Wilson fermion action. The two clover coefficients on an anisotropic lattice are estimated using mean links in Landau gauge. The bare velocity of light νt has been tuned to keep the anisotropic, heavy-quark Wilson action relativistic. Local meson operators and three box sources are used in obtaining clear statistics for the lowest lying and first excited charmonium states of 1 S0, 3S1, 1P1, 3P 0 and 3P1. The continuum limit is discussed by extrapolating from quenched simulations at four lattice spacings in the range 0.1-0.3 fm. Results are compared with the observed values in nature and other lattice approaches. Finite volume effects and dispersion relations are checked.

  15. Lattice Boltzmann Stokesian dynamics.

    PubMed

    Ding, E J

    2015-11-01

    Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape. PMID:26651812

  16. Lattice Boltzmann Stokesian dynamics

    NASA Astrophysics Data System (ADS)

    Ding, E. J.

    2015-11-01

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

  17. Anisotropic opinion dynamics

    NASA Astrophysics Data System (ADS)

    Neirotti, Juan

    2016-07-01

    We consider the process of opinion formation in a society of interacting agents, where there is a set B of socially accepted rules. In this scenario, we observed that agents, represented by simple feed-forward, adaptive neural networks, may have a conservative attitude (mostly in agreement with B ) or liberal attitude (mostly in agreement with neighboring agents) depending on how much their opinions are influenced by their peers. The topology of the network representing the interaction of the society's members is determined by a graph, where the agents' properties are defined over the vertexes and the interagent interactions are defined over the bonds. The adaptability of the agents allows us to model the formation of opinions as an online learning process, where agents learn continuously as new information becomes available to the whole society (online learning). Through the application of statistical mechanics techniques we deduced a set of differential equations describing the dynamics of the system. We observed that by slowly varying the average peer influence in such a way that the agents attitude changes from conservative to liberal and back, the average social opinion develops a hysteresis cycle. Such hysteretic behavior disappears when the variance of the social influence distribution is large enough. In all the cases studied, the change from conservative to liberal behavior is characterized by the emergence of conservative clusters, i.e., a closed knitted set of society members that follow a leader who agrees with the social status quo when the rule B is challenged.

  18. Anisotropic opinion dynamics.

    PubMed

    Neirotti, Juan

    2016-07-01

    We consider the process of opinion formation in a society of interacting agents, where there is a set B of socially accepted rules. In this scenario, we observed that agents, represented by simple feed-forward, adaptive neural networks, may have a conservative attitude (mostly in agreement with B) or liberal attitude (mostly in agreement with neighboring agents) depending on how much their opinions are influenced by their peers. The topology of the network representing the interaction of the society's members is determined by a graph, where the agents' properties are defined over the vertexes and the interagent interactions are defined over the bonds. The adaptability of the agents allows us to model the formation of opinions as an online learning process, where agents learn continuously as new information becomes available to the whole society (online learning). Through the application of statistical mechanics techniques we deduced a set of differential equations describing the dynamics of the system. We observed that by slowly varying the average peer influence in such a way that the agents attitude changes from conservative to liberal and back, the average social opinion develops a hysteresis cycle. Such hysteretic behavior disappears when the variance of the social influence distribution is large enough. In all the cases studied, the change from conservative to liberal behavior is characterized by the emergence of conservative clusters, i.e., a closed knitted set of society members that follow a leader who agrees with the social status quo when the rule B is challenged. PMID:27575150

  19. Glueball Spectrum and Matrix Elements on Anisotropic Lattices

    SciTech Connect

    Y. Chen; A. Alexandru; S.J. Dong; T. Draper; I. Horvath; F.X. Lee; K.F. Liu; N. Mathur; C. Morningstar; M. Peardon; S. Tamhankar; B.L. Young; J.B. Zhang

    2006-01-01

    The glueball-to-vacuum matrix elements of local gluonic operators in scalar, tensor, and pseudoscalar channels are investigated numerically on several anisotropic lattices with the spatial lattice spacing ranging from 0.1fm - 0.2fm. These matrix elements are needed to predict the glueball branching ratios in J/{psi} radiative decays which will help identify the glueball states in experiments. Two types of improved local gluonic operators are constructed for a self-consistent check and the finite volume effects are studied. We find that lattice spacing dependence of our results is very weak and the continuum limits are reliably extrapolated, as a result of improvement of the lattice gauge action and local operators. We also give updated glueball masses with various quantum numbers.

  20. Dipolar matter-wave solitons in two-dimensional anisotropic discrete lattices

    NASA Astrophysics Data System (ADS)

    Chen, Huaiyu; Liu, Yan; Zhang, Qiang; Shi, Yuhan; Pang, Wei; Li, Yongyao

    2016-05-01

    We numerically demonstrate two-dimensional (2D) matter-wave solitons in the disk-shaped dipolar Bose-Einstein condensates (BECs) trapped in strongly anisotropic optical lattices (OLs) in a disk's plane. The considered OLs are square lattices which can be formed by interfering two pairs of plane waves with different intensities. The hopping rates of the condensates between two adjacent lattices in the orthogonal directions are different, which gives rise to a linearly anisotropic system. We find that when the polarized orientation of the dipoles is parallel to disk's plane with the same direction, the combined effects of the linearly anisotropy and the nonlocal nonlinear anisotropy strongly influence the formations, as well as the dynamics of the lattice solitons. Particularly, the isotropy-pattern solitons (IPSs) are found when these combined effects reach a balance. Motion, collision, and rotation of the IPSs are also studied in detail by means of systematic simulations. We further find that these IPSs can move freely in the 2D anisotropic discrete system, hence giving rise to an anisotropic effective mass. Four types of collisions between the IPSs are identified. By rotating an external magnetic field up to a critical angular velocity, the IPSs can still remain localized and play as a breather. Finally, the influences from the combined effects between the linear and the nonlocal nonlinear anisotropy with consideration of the contact and/or local nonlinearity are discussed too.

  1. Multiple anisotropic collisions for advection-diffusion Lattice Boltzmann schemes

    NASA Astrophysics Data System (ADS)

    Ginzburg, Irina

    2013-01-01

    This paper develops a symmetrized framework for the analysis of the anisotropic advection-diffusion Lattice Boltzmann schemes. Two main approaches build the anisotropic diffusion coefficients either from the anisotropic anti-symmetric collision matrix or from the anisotropic symmetric equilibrium distribution. We combine and extend existing approaches for all commonly used velocity sets, prescribe most general equilibrium and build the diffusion and numerical-diffusion forms, then derive and compare solvability conditions, examine available anisotropy and stable velocity magnitudes in the presence of advection. Besides the deterioration of accuracy, the numerical diffusion dictates the stable velocity range. Three techniques are proposed for its elimination: (i) velocity-dependent relaxation entries; (ii) their combination with the coordinate-link equilibrium correction; and (iii) equilibrium correction for all links. Two first techniques are also available for the minimal (coordinate) velocity sets. Even then, the two-relaxation-times model with the isotropic rates often gains in effective stability and accuracy. The key point is that the symmetric collision mode does not modify the modeled diffusion tensor but it controls the effective accuracy and stability, via eigenvalue combinations of the opposite parity eigenmodes. We propose to reduce the eigenvalue spectrum by properly combining different anisotropic collision elements. The stability role of the symmetric, multiple-relaxation-times component, is further investigated with the exact von Neumann stability analysis developed in diffusion-dominant limit.

  2. Lattice-Boltzmann hydrodynamics of anisotropic active matter.

    PubMed

    de Graaf, Joost; Menke, Henri; Mathijssen, Arnold J T M; Fabritius, Marc; Holm, Christian; Shendruk, Tyler N

    2016-04-01

    A plethora of active matter models exist that describe the behavior of self-propelled particles (or swimmers), both with and without hydrodynamics. However, there are few studies that consider shape-anisotropic swimmers and include hydrodynamic interactions. Here, we introduce a simple method to simulate self-propelled colloids interacting hydrodynamically in a viscous medium using the lattice-Boltzmann technique. Our model is based on raspberry-type viscous coupling and a force/counter-force formalism, which ensures that the system is force free. We consider several anisotropic shapes and characterize their hydrodynamic multipolar flow field. We demonstrate that shape-anisotropy can lead to the presence of a strong quadrupole and octupole moments, in addition to the principle dipole moment. The ability to simulate and characterize these higher-order moments will prove crucial for understanding the behavior of model swimmers in confining geometries. PMID:27059561

  3. Lattice-Boltzmann hydrodynamics of anisotropic active matter

    NASA Astrophysics Data System (ADS)

    de Graaf, Joost; Menke, Henri; Mathijssen, Arnold J. T. M.; Fabritius, Marc; Holm, Christian; Shendruk, Tyler N.

    2016-04-01

    A plethora of active matter models exist that describe the behavior of self-propelled particles (or swimmers), both with and without hydrodynamics. However, there are few studies that consider shape-anisotropic swimmers and include hydrodynamic interactions. Here, we introduce a simple method to simulate self-propelled colloids interacting hydrodynamically in a viscous medium using the lattice-Boltzmann technique. Our model is based on raspberry-type viscous coupling and a force/counter-force formalism, which ensures that the system is force free. We consider several anisotropic shapes and characterize their hydrodynamic multipolar flow field. We demonstrate that shape-anisotropy can lead to the presence of a strong quadrupole and octupole moments, in addition to the principle dipole moment. The ability to simulate and characterize these higher-order moments will prove crucial for understanding the behavior of model swimmers in confining geometries.

  4. Effects of anisotropic dynamics on cosmic strings

    SciTech Connect

    Kunze, Kerstin E.

    2011-08-01

    The dynamics of cosmic strings is considered in anisotropic backgrounds. In particular, the behaviour of infinitely long straight cosmic strings and of cosmic string loops is determined. Small perturbations of a straight cosmic string are calculated. The relevance of these results is discussed with respect to the possible observational imprints of an anisotropic phase on the behaviour of a cosmic string network.

  5. Measuring the aspect ratio renormalization of anisotropic-lattice gluons

    SciTech Connect

    Alford, M.; Drummond, I. T.; Horgan, R. R.; Shanahan, H.; Peardon, M.

    2001-04-01

    Using tadpole-improved actions we investigate the consistency between different methods of measuring the aspect ratio renormalization of anisotropic-lattice gluons for bare aspect ratios {chi}{sub 0}=4,6,10 and inverse lattice spacing in the range a{sub s}{sup -1}=660--840 MeV. The tadpole corrections to the action, which are established self-consistently, are defined for two cases, mean link tadpoles in the Landau gauge and gauge invariant mean plaquette tadpoles. Parameters in the latter case exhibited no dependence on the spatial lattice size L, while in the former, parameters showed only a weak dependence on L easily extrapolated to L={infinity}. The renormalized anisotropy {chi}{sub R} was measured using both the torelon dispersion relation and the sideways potential method. There is general agreement between these approaches, but there are discrepancies which are evidence for the presence of lattice artifact contributions. For the torelon these are estimated to be O({alpha}{sub S}a{sub s}{sup 2}/R{sup 2}), where R is the flux-tube radius. We also present some new data that suggest that rotational invariance is established more accurately for the mean-link action than the plaquette action.

  6. Lattice models of directed and semiflexible polymers in anisotropic environment

    NASA Astrophysics Data System (ADS)

    Haydukivska, K.; Blavatska, V.

    2015-10-01

    We study the conformational properties of polymers in presence of extended columnar defects of parallel orientation. Two classes of macromolecules are considered: the so-called partially directed polymers with preferred orientation along direction of the external stretching field and semiflexible polymers. We are working within the frames of lattice models: partially directed self-avoiding walks (PDSAWs) and biased self-avoiding walks (BSAWs). Our numerical analysis of PDSAWs reveals, that competition between the stretching field and anisotropy caused by presence of extended defects leads to existing of three characteristic length scales in the system. At each fixed concentration of disorder we found a transition point, where the influence of extended defects is exactly counterbalanced by the stretching field. Numerical simulations of BSAWs in anisotropic environment reveal an increase of polymer stiffness. In particular, the persistence length of semiflexible polymers increases in presence of disorder.

  7. An anisotropic preconditioning for the Wilson fermion matrix on the lattice

    SciTech Connect

    Balint Joo, Robert G. Edwards, Michael J. Peardon

    2010-01-01

    A preconditioning for the Wilson fermion matrix on the lattice is defined which is particularly suited to the case when the temporal lattice spacing is much smaller than the spatial one. Details on the implementation of the scheme are given. The method is tested in numerical studies of QCD on anisotropic lattices.

  8. Surface Diffusion Directed Growth of Anisotropic Graphene Domains on Different Copper Lattices

    PubMed Central

    Jung, Da Hee; Kang, Cheong; Nam, Ji Eun; Jeong, Heekyung; Lee, Jin Seok

    2016-01-01

    Anisotropic graphene domains are of significant interest since the electronic properties of pristine graphene strongly depend on its size, shape, and edge structures. In this work, considering that the growth of graphene domains is governable by the dynamics of the graphene-substrate interface during growth, we investigated the shape and defects of graphene domains grown on copper lattices with different indices by chemical vapor deposition of methane at either low pressure or atmospheric pressure. Computational modeling identified that the crystallographic orientation of copper strongly influences the shape of the graphene at low pressure, yet does not play a critical role at atmospheric pressure. Moreover, the defects that have been previously observed in the center of four-lobed graphene domains grown under low pressure conditions were demonstrated for the first time to be caused by a lattice mismatch between graphene and the copper substrate. PMID:26883174

  9. Spin transport in the frustrated anisotropic two-dimensional ferromagnet in the square lattice

    NASA Astrophysics Data System (ADS)

    Lima, L. S.

    2016-08-01

    We use the SU(3) Schwinger boson formalism together with the Kubo theory of the linear response to study the spin transport in the two-dimensional S=1 frustrated anisotropic Heisenberg ferromagnet in a square lattice with easy-plane single-ion anisotropy and considering the second-neighbor interaction in the diagonal and the third-neighbor interaction (J1-J2-J3 model). The AC spin conductivity σreg(ω) is determined for several values of the critical single-ion parameter D, and the frustration parameters J2 and J3. We have calculated the dynamic structure factor too, S(q → , ω), for this model and obtained a behaviour exponentially decreasing for the damping Γq with the decreasing of q = | q → | towards q → 0.

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

    SciTech Connect

    Jozef Dudek, Robert Edwards, David Richards, Christopher Thomas

    2009-12-01

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

  11. Lattice-mismatch-induced twinning for seeded growth of anisotropic nanostructures.

    PubMed

    Wang, Zhenni; Chen, Zhengzheng; Zhang, Hui; Zhang, Zhaorui; Wu, Haijun; Jin, Mingshang; Wu, Chao; Yang, Deren; Yin, Yadong

    2015-03-24

    Synthesis of anisotropic nanostructures from materials with isotropic crystal structures often requires the use of seeds containing twin planes to break the crystalline symmetry and promote the preferential anisotropic growth. Controlling twinning in seeds is therefore critically important for high-yield synthesis of many anisotropic nanostructures. Here, we demonstrate a unique strategy to induce twinning in metal nanostructures for anisotropic growth by taking advantage of the large lattice mismatch between two metals. By using Au-Cu as an example, we show, both theoretically and experimentally, that deposition of Cu to the surface of single-crystalline Au seeds can build up strain energy, which effectively induces the formation of twin planes. Subsequent seeded growth allows the production of Cu nanorods with high shape anisotropy that is unachievable without the use of Au seeds. This work provides an effective strategy for the preparation of anisotropic metal nanostructures. PMID:25744113

  12. Applications of anisotropic slipline theory with non-uniform lattice rotation

    NASA Astrophysics Data System (ADS)

    Pandey, Animesh; Gupta, Anurag

    2016-06-01

    Anisotropic slipline theory, with non-uniform lattice rotation field, is used to discuss new slipline solutions for the plane strain problems of punch indentation and mode 1 stationary crack in a ductile single crystal with piecewise linear yield locus. The proposed solution allows for both linear dislocation arrays and sectors with bulk dislocation density. Such features provide considerable latitude in the number of allowable stress discontinuities, and their orientation, when compared to the solutions which assume uniform lattice rotation.

  13. Spin Relaxation in Kondo Lattice Systems with Anisotropic Kondo Interaction

    NASA Astrophysics Data System (ADS)

    Belov, S. I.; Kutuzov, A. S.

    2016-04-01

    We study the influence of the Kondo effect on the spin relaxation in systems with anisotropic Kondo interaction at temperatures both high and low as compared with the static magnetic field. In the absence of the Kondo effect, the electron spin resonance linewidth is not narrowed in the whole temperature range due to the high anisotropy of the Kondo interaction. The Kondo effect leads to the universal energy scale, which regulates the temperature and magnetic field dependence of different kinetic coefficients and results in a mutual cancelation of their singular parts in a collective spin mode.

  14. Melting of the Abrikosov flux lattice in anisotropic superconductors

    NASA Technical Reports Server (NTRS)

    Beck, R. G.; Farrell, D. E.; Rice, J. P.; Ginsberg, D. M.; Kogan, V. G.

    1992-01-01

    It has been proposed that the Abrikosov flux lattice in high-Tc superconductors is melted over a significant fraction of the phase diagram. A thermodynamic argument is provided which establishes that the angular dependence of the melting temperature is controlled by the superconducting mass anisotropy. Using a low-frequency torsional-oscillator technique, this relationship has been tested in untwinned single-crystal YBa2Cu3O(7-delta). The results offer decisive support for the melting proposal.

  15. Modeling dynamical geometry with lattice gas automata

    SciTech Connect

    Hasslacher, B.; Meyer, D.A.

    1998-06-27

    Conventional lattice gas automata consist of particles moving discretely on a fixed lattice. While such models have been quite successful for a variety of fluid flow problems, there are other systems, e.g., flow in a flexible membrane or chemical self-assembly, in which the geometry is dynamical and coupled to the particle flow. Systems of this type seem to call for lattice gas models with dynamical geometry. The authors construct such a model on one dimensional (periodic) lattices and describe some simulations illustrating its nonequilibrium dynamics.

  16. Dynamic wetting on anisotropic patterned surfaces

    NASA Astrophysics Data System (ADS)

    Do-Quang, Minh; Wang, Jiayu; Nita, Satoshi; Shiomi, Junichiro; Amberg, Gustav; Physiochemical fluid mechanics Team; Maruyama-Chiashi Laboratory Team

    2014-11-01

    Dynamic wetting, as occurs when a droplet of a wetting liquid is brought in contact with a dry solid, is important in various engineering processes, such as printing, coating, and lubrication. Our overall aim is to investigate if and how the detailed properties of the solid surface influence the dynamics of wetting. We have recently quantified the hindering effect of fairly isotropic micron-sized patterns on the substrate. Here we will study highly anisotropic surfaces, such as parallel grooves, either perpendicular or parallel to an advancing contact line. This is done by detailed phase field simulations and experiments on structured silicon surfaces. The dynamic wetting behavior of drops on the grooved surfaces is governed by the combined interplay of the wetting line friction and the internal viscous dissipation. Influence of roughness is quantified in terms of the energy dissipation rate at the contact line using the experiment-simulation combined analysis. The energy dissipation of the contact line at the different part of the groove will be discussed. The performance of the model is assessed by comparing its predictions with the experimental data. This work was financially supported in part by, the Japan Society for the Promotion of Science (J.W., S.N., and J.S) and Swedish Governmental Agency for Innovation Systems (M.D.-Q. and G.A).

  17. Quantum phase transition in the frustrated anisotropic honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Pires, A. S. T.

    2015-12-01

    We study the spin -1 Heisenberg antiferromagnet on the two dimensional honeycomb lattice at zero temperature, with nearest-neighbor J1 and next-to-nearest neighbor J2 exchange interactions and single-ion easy plane anisotropy, using the SU(3) Schwinger boson formalism. A disordered spin-liquid phase may appear in a narrow regime of intermediate frustration, in between an ordered antiferromagnetic phase and a collinear one. This quantum paramagnetic state is characterized by a finite gap in the excitation spectrum.

  18. High Statistics Analysis using Anisotropic Clover Lattices: (I) Single Hadron Correlation Functions

    SciTech Connect

    Will Detmold,Konstantinos Orginos,Silas R. Beane,Will Detmold,William Detmold,Thomas C. Luu,Konstantinos Orginos,Assumpta Parreno,Martin J. Savage,Aaron Torok,Andre Walker-Loud

    2009-06-01

    We present the results of high-statistics calculations of correlation functions generated with single-baryon interpolating operators on an ensemble of dynamical anisotropic gauge-field configurations generated by the Hadron Spectrum Collaboration using a tadpole-improved clover fermion action and Symanzik-improved gauge action. A total of 292,500 sets of measurements are made using 1194 gauge configurations of size 20^3 x 128 with an anisotropy parameter \\xi= b_s/b_t = 3.5, a spatial lattice spacing of b_s=0.1227\\pm 0.0008 fm, and pion mass of m_\\pi ~ 390 MeV. Ground state baryon masses are extracted with fully quantified uncertainties that are at or below the ~0.2%-level in lattice units. The lowest-lying negative-parity states are also extracted albeit with a somewhat lower level of precision. In the case of the nucleon, this negative-parity state is above the N\\pi threshold and, therefore, the isospin-1/2 \\pi N s-wave scattering phase-shift can be extracted using Luescher's method. The disconnected contributions to this process are included indirectly in the gauge-field configurations and do not require additional calculations. The signal-to-noise ratio in the various correlation functions is explored and is found to degrade exponentially faster than naive expectations on many time-slices. This is due to backward propagating states arising from the anti-periodic boundary conditions imposed on the quark-propagators in the time-direction. We explore how best to distribute computational resources between configuration generation and propagator measurements in order to optimize the extraction of single baryon observables.

  19. High Statistics Analysis using Anisotropic Clover Lattices: (I) Single Hadron Correlation Functions

    SciTech Connect

    Beane, S; Detmold, W; Luu, T; Orginos, K; Parreno, A; Savage, M; Torok, A; Walker-Loud, A

    2009-03-23

    We present the results of high-statistics calculations of correlation functions generated with single-baryon interpolating operators on an ensemble of dynamical anisotropic gauge-field configurations generated by the Hadron Spectrum Collaboration using a tadpole-improved clover fermion action and Symanzik-improved gauge action. A total of 292, 500 sets of measurements are made using 1194 gauge configurations of size 20{sup 3} x 128 with an anisotropy parameter {zeta} = b{sub s}/b{sub t} = 3.5, a spatial lattice spacing of b{sub s} = 0.1227 {+-} 0.0008 fm, and pion mass of M{sub {pi}} {approx} 390 MeV. Ground state baryons masses are extracted with fully quantified uncertainties that are at or below the {approx} 0.2%-level in lattice units. The lowest-lying negative-parity states are also extracted albeit with a somewhat lower level of precision. In the case of the nucleon, this negative-parity state is above the N{pi} threshold and, therefore, the isospin-1/2 {pi}N s-wave scattering phase-shift can be extracted using Luescher's method. The disconnected contributions to this process are included indirectly in the gauge-field configurations and do not require additional calculations. The signal-to-noise ratio in the various correlation functions is explored and is found to degrade exponentially faster than naive expectations on many time-slices. This is due to backward propagating states arising from the anti-periodic boundary conditions imposed on the quark-propagators in the time-direction. We explore how best to distribute computational resources between configuration generation and propagator measurements in order to optimize the extraction of single baryon observables.

  20. Dislocation dynamics in an anisotropic stripe pattern.

    PubMed

    Kamaga, Carina; Ibrahim, Fatima; Dennin, Michael

    2004-06-01

    The dynamics of dislocations confined to grain boundaries in a striped system are studied using electroconvection in the nematic liquid crystal N4. In electroconvection, a striped pattern of convection rolls forms for sufficiently high driving voltages. We consider the case of a rapid change in the voltage that takes the system from a uniform state to a state consisting of striped domains with two different wave vectors. The domains are separated by domain walls along one axis and a grain boundary of dislocations in the perpendicular direction. The pattern evolves through dislocation motion parallel to the domain walls. We report on features of the dislocation dynamics. The kinetics of the domain motion is quantified using three measures: dislocation density, average domain wall length, and total domain wall length per area. All three quantities exhibit behavior consistent with power-law evolution in time, with the defect density decaying as t(-1/3), the average domain wall length growing as t(1/3), and the total domain wall length decaying as t(-1/5). The two different exponents are indicative of the anisotropic growth of domains in the system. PMID:15244714

  1. Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

    NASA Astrophysics Data System (ADS)

    Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

    2016-02-01

    In the present work, we consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. We quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilities to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. For weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.

  2. Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

    DOE PAGESBeta

    Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

    2016-01-14

    We consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. Furthermore, we quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilitiesmore » to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.« less

  3. Anisotropic lattice thermal conductivity in chiral tellurium from first principles

    NASA Astrophysics Data System (ADS)

    Peng, Hua; Kioussis, Nicholas; Stewart, Derek A.

    2015-12-01

    Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that results in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.

  4. Anisotropic lattice thermal conductivity in chiral tellurium from first principles

    SciTech Connect

    Peng, Hua; Kioussis, Nicholas; Stewart, Derek A.

    2015-12-21

    Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that results in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.

  5. Nonlocal elastic properties of flux-line lattices in anisotropic superconductors in an arbitrarily oriented field

    SciTech Connect

    Sudbo, A.; Brandt, E.H. )

    1991-05-01

    The real-space anisotropic interaction between arbitrarily curved London vortices is calculated for a uniaxially anisotropic superconductor. From this we derive the elastic energy of a distorted flux-line lattice (FLL) in a uniaxially anisotropic superconductor for inductions {ital B}{much lt}{ital B}{sub {ital c}2} and arbitrary field direction. Avoiding the continuum description of the FLL, we obtain the exact elastic matrix, which is periodic in Fourier space and from which all elastic moduli of the FLL may be extracted. In the continuum limit, we give explicit expressions for the various nonlocal tilt and bulk moduli for the two cases {bold B}{perpendicular}{bold {cflx c}} and {bold B}-{bold {cflx c}}; here {bold {cflx c}} is the symmetry axis of the uniaxial crystal perpendicular to the basal plane. These results complement previous local theories and extend previous nonlocal treatments.

  6. Formation of Bragg band gaps in anisotropic phononic crystals analyzed with the empty lattice model

    DOE PAGESBeta

    Wang, Yan -Feng; Maznev, Alexei; Laude, Vincent

    2016-05-11

    Bragg band gaps of phononic crystals generally, but not always, open at Brillouin zone boundaries. The commonly accepted explanation stems from the empty lattice model: assuming a small material contrast between the constituents of the unit cell, avoided crossings in the phononic band structure appear at frequencies and wavenumbers corresponding to band intersections; for scalar waves the lowest intersections coincide with boundaries of the first Brillouin zone. However, if a phononic crystal contains elastically anisotropic materials, its overall symmetry is not dictated solely by the lattice symmetry. We construct an empty lattice model for phononic crystals made of isotropic andmore » anisotropic materials, based on their slowness curves. We find that, in the anisotropic case, avoided crossings generally do not appear at the boundaries of traditionally defined Brillouin zones. Furthermore, the Bragg "planes" which give rise to phononic band gaps, are generally not flat planes but curved surfaces. Lastly, the same is found to be the case for avoided crossings between shear (transverse) and longitudinal bands in the isotropic case.« less

  7. Observing dynamical SUSY breaking with lattice simulation

    SciTech Connect

    Kanamori, Issaku

    2008-11-23

    On the basis of the recently developed lattice formulation of supersymmetric theories which keeps a part of the supersymmetry, we propose a method of observing dynamical SUSY breaking with lattice simulation. We use Hamiltonian as an order parameter and measure the ground state energy as a zero temperature limit of the finite temperature simulation. Our method provides a way of obtaining a physical result from the lattice simulation for supersymmetric theories.

  8. Polarization dynamics in nonlinear anisotropic fibers

    SciTech Connect

    Komarov, Andrey; Komarov, Konstantin; Meshcheriakov, Dmitry; Amrani, Foued; Sanchez, Francois

    2010-07-15

    We give an extensive study of polarization dynamics in anisotropic fibers exhibiting a third-order index nonlinearity. The study is performed in the framework of the Stokes parameters with the help of the Poincare sphere. Stationary states are determined, and their stability is investigated. The number of fixed points and their stability depend on the respective magnitude of the linear and nonlinear birefringence. A conservation relation analogous to the energy conservation in mechanics allows evidencing a close analogy between the movement of the polarization in the Poincare sphere and the motion of a particle in a potential well. Two distinct potentials are found, leading to the existence of two families of solutions, according to the sign of the total energy of the equivalent mechanical system. The mechanical analogy allows us to fully characterize the solutions and also to determine analytically the associated beat lengths. General analytical solutions are given for the two families in terms of Jacobi's functions. The intensity-dependent transmission of a fiber placed between two crossed polarizers is calculated. Optimal conditions for efficient nonlinear switching compatible with mode-locking applications are determined. The general case of a nonlinear fiber ring with an intracavity polarizer placed between two polarization controllers is also considered.

  9. LHC Phenomenology and Lattice Strong Dynamics

    NASA Astrophysics Data System (ADS)

    Fleming, G. T.

    2013-03-01

    While the LHC experimentalists work to find evidence of physics beyond the standard model, lattice gauge theorists are working as well to characterize the range of possible phenomena in strongly-coupled models of electroweak symmetry breaking. I will summarize the current progress of the Lattice Strong Dynamics (LSD) collaboration on the flavor dependence of SU(3) gauge theories.

  10. Anisotropic lattice response induced by a linearly-polarized femtosecond optical pulse excitation in interfacial phase change memory material

    PubMed Central

    Makino, Kotaro; Saito, Yuta; Fons, Paul; Kolobov, Alexander V.; Nakano, Takashi; Tominaga, Junji; Hase, Muneaki

    2016-01-01

    Optical excitation of matter with linearly-polarized femtosecond pulses creates a transient non-equilibrium lattice displacement along a certain direction. Here, the pump and probe pulse polarization dependence of the photo-induced ultrafast lattice dynamics in (GeTe)2/(Sb2Te3)4 interfacial phase change memory material is investigated under obliquely incident conditions. Drastic pump polarization dependence of the coherent phonon amplitude is observed when the probe polarization angle is parallel to the c–axis of the sample, while the pump polarization dependence is negligible when the probe polarization angle is perpendicular to the c–axis. The enhancement of phonon oscillation amplitude due to pump polarization rotation for a specific probe polarization angle is only found in the early time stage (≤2 ps). These results indicate that the origin of the pump and probe polarization dependence is dominantly attributable to the anisotropically-formed photo-excited carriers which cause the directional lattice dynamics. PMID:26805401

  11. Anisotropic lattice response induced by a linearly-polarized femtosecond optical pulse excitation in interfacial phase change memory material.

    PubMed

    Makino, Kotaro; Saito, Yuta; Fons, Paul; Kolobov, Alexander V; Nakano, Takashi; Tominaga, Junji; Hase, Muneaki

    2016-01-01

    Optical excitation of matter with linearly-polarized femtosecond pulses creates a transient non-equilibrium lattice displacement along a certain direction. Here, the pump and probe pulse polarization dependence of the photo-induced ultrafast lattice dynamics in (GeTe)2/(Sb2Te3)4 interfacial phase change memory material is investigated under obliquely incident conditions. Drastic pump polarization dependence of the coherent phonon amplitude is observed when the probe polarization angle is parallel to the c-axis of the sample, while the pump polarization dependence is negligible when the probe polarization angle is perpendicular to the c-axis. The enhancement of phonon oscillation amplitude due to pump polarization rotation for a specific probe polarization angle is only found in the early time stage (≤2 ps). These results indicate that the origin of the pump and probe polarization dependence is dominantly attributable to the anisotropically-formed photo-excited carriers which cause the directional lattice dynamics. PMID:26805401

  12. Anisotropic lattice response induced by a linearly-polarized femtosecond optical pulse excitation in interfacial phase change memory material

    NASA Astrophysics Data System (ADS)

    Makino, Kotaro; Saito, Yuta; Fons, Paul; Kolobov, Alexander V.; Nakano, Takashi; Tominaga, Junji; Hase, Muneaki

    2016-01-01

    Optical excitation of matter with linearly-polarized femtosecond pulses creates a transient non-equilibrium lattice displacement along a certain direction. Here, the pump and probe pulse polarization dependence of the photo-induced ultrafast lattice dynamics in (GeTe)2/(Sb2Te3)4 interfacial phase change memory material is investigated under obliquely incident conditions. Drastic pump polarization dependence of the coherent phonon amplitude is observed when the probe polarization angle is parallel to the c-axis of the sample, while the pump polarization dependence is negligible when the probe polarization angle is perpendicular to the c-axis. The enhancement of phonon oscillation amplitude due to pump polarization rotation for a specific probe polarization angle is only found in the early time stage (≤2 ps). These results indicate that the origin of the pump and probe polarization dependence is dominantly attributable to the anisotropically-formed photo-excited carriers which cause the directional lattice dynamics.

  13. Dynamic Behavior of Engineered Lattice Materials

    NASA Astrophysics Data System (ADS)

    Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

    2016-06-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations.

  14. Dynamic Behavior of Engineered Lattice Materials

    PubMed Central

    Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

    2016-01-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

  15. Dynamic Behavior of Engineered Lattice Materials.

    PubMed

    Hawreliak, J A; Lind, J; Maddox, B; Barham, M; Messner, M; Barton, N; Jensen, B J; Kumar, M

    2016-01-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

  16. Strong dynamics and lattice gauge theory

    NASA Astrophysics Data System (ADS)

    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

  17. Effect of anisotropic lattice deformation on the Kerr coefficient of polymer-stabilized blue-phase liquid crystals.

    PubMed

    Tone, Hiroki; Yoshida, Hiroyuki; Yabu, Shuhei; Ozaki, Masanori; Kikuchi, Hirotsugu

    2014-01-01

    We investigate the effect of anisotropic lattice deformation on the Kerr coefficient of polymer-stabilized blue-phase liquid crystals (PSBP-LCs). PSBPs with orthorhombic and tetragonal symmetry were prepared by polymer-stabilizing a blue-phase liquid crystal under electrostriction. Both orthorhombic and tetragonal PSBPs showed smaller Kerr coefficients than the cubic PSBP, despite an increase in the unit cell volume caused by the elongation of the lattice along the direction of light propagation. Our results indicate that the Kerr coefficient of PSBPs is not determined simply by the volume of the unit lattice but by the lattice size perpendicular to the direction of light propagation. PMID:24580245

  18. Cluster Mott insulators and two Curie-Weiss regimes on an anisotropic kagome lattice

    NASA Astrophysics Data System (ADS)

    Chen, Gang; Kee, Hae-Young; Kim, Yong Baek

    2016-06-01

    Motivated by recent experiments on the quantum-spin-liquid candidate material LiZn2Mo3O8 , we study a single-band extended Hubbard model on an anisotropic kagome lattice with the 1/6 electron filling. Due to the partial filling of the lattice, the intersite repulsive interaction is necessary to generate Mott insulators, where electrons are localized in clusters rather than at lattice sites. It is shown that these cluster Mott insulators are generally U(1) quantum spin liquids with spinon Fermi surfaces. The nature of charge excitations in cluster Mott insulators can be quite different from conventional Mott insulator and we show that there exists a cluster Mott insulator where charge fluctuations around the hexagonal cluster induce a plaquette charge order (PCO). The spinon excitation spectrum in this spin-liquid cluster Mott insulator is reconstructed due to the PCO so that only 1/3 of the total spinon excitations are magnetically active. Based on these results, we propose that the two Curie-Weiss regimes of the spin susceptibility in LiZn2Mo3O8 may be explained by finite-temperature properties of the cluster Mott insulator with the PCO as well as fractionalized spinon excitations. Existing and possible future experiments on LiZn2Mo3O8 , and other Mo-based cluster magnets are discussed in light of these theoretical predictions.

  19. Soliton dynamics in modulated Bessel photonic lattices

    SciTech Connect

    Ruelas, Adrian; Lopez-Aguayo, Servando; Gutierrez-Vega, Julio C.

    2010-12-15

    We address the existence and the controlled stability of two-dimensional solitons in modulated Bessel lattices (MBL) induced by a superposition of nondiffracting Bessel beams. We show that variation of the modulation parameter of the lattice and the initial transverse momentum of the soliton significantly modify the behavior of the solitons. We find that, under suitable and well-identified conditions, solitons propagating in the MBL exhibit six regimes of transverse mobility: stationary, oscillatory, rotating, unbounded or escape, transitional, and unstable. These results report propagating solitons that can develop these dynamics of transverse motion.

  20. Nonlinear dynamic analysis of quasi-symmetric anisotropic structures

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K.; Peters, Jeanne M.

    1987-01-01

    An efficient computational method for the nonlinear dynamic analysis of quasi-symmetric anisotropic structures is proposed. The application of mixed models simplifies the analytical development and improves the accuracy of the response predictions, and operator splitting allows the reduction of the analysis model of the quasi-symmetric structure to that of the corresponding symmetric structure. The preconditoned conjugate gradient provides a stable and effective technique for generating the unsymmetric response of the structure as the sum of a symmetrized response plus correction modes. The effectiveness of the strategy is demonstrated with the example of a laminated anisotropic shallow shell of quadrilateral planform subjected to uniform normal loading.

  1. Fast Dynamics for Atoms in Optical Lattices

    NASA Astrophysics Data System (ADS)

    Łącki, Mateusz; Zakrzewski, Jakub

    2013-02-01

    Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is frequently quite incompletely described by standard applications of tight-binding models (such as, e.g., Bose-Hubbard model or its extensions) that typically neglect the effect of the dynamics on the transformation between the real space and the tight-binding basis. We illustrate the importance of a proper quantum mechanical description using a multiband extended Bose-Hubbard model with time-dependent Wannier functions. We apply it to situations directly related to experiments.

  2. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Huey-Wen Lin

    2007-06-01

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  3. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Lin, H.-W.

    2007-06-13

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  4. Spin conductivity of the two-dimensional anisotropic frustrated Heisenberg model in the honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Lima, L. S.

    2016-07-01

    We use the SU(3) Schwinger's boson theory to study the spin transport properties of the two-dimensional anisotropic frustrated Heisenberg model in a honeycomb lattice at T=0. We have investigated the behavior of the spin conductivity for this model which presents a single-ion anisotropy and J1 and J2 exchange interactions. We study the spin transport in the Bose-Einstein condensation regime where we have that the tz bosons are condensed and the following condition is valid: = < tz† > = t. Our results show a metallic spin transport for ω > 0 and a superconductor spin transport in the limit of DC conductivity, ω → 0, where σ(ω) tends to infinity in this limit of ω.

  5. Spin superfluidity in the anisotropic XY model in the triangular lattice

    NASA Astrophysics Data System (ADS)

    Lima, L. S.

    2016-07-01

    We use the SU(3) Schwinger's boson theory to study the spin transport properties in the two-dimensional anisotropic frustrated Heisenberg model in the triangular lattice at T=0. We have investigated the behavior of the spin conductivity for this model which presents an single-ion anisotropy. We study the spin transport in the Bose-Einstein condensation regime where we have that the tz bosons are condensed and the following condition is valid: = < tz† > = t . Our results show a metallic spin transport for ω > 0 and a superfluid spin transport in the limit of DC conductivity, ω → 0 , where σ(ω) tends to infinity in this limit of ω.

  6. High statistics analysis using anisotropic clover lattices: (III) Baryon-baryon interactions

    SciTech Connect

    Beane, S; Detmold, W; Lin, H; Luu, T; Orginos, K; Savage, M; Torok, A; Walker-Loud, A

    2010-01-19

    Low-energy baryon-baryon interactions are calculated in a high-statistics lattice QCD study on a single ensemble of anisotropic clover gauge-field configurations at a pion mass of m{sub {pi}} {approx} 390 MeV, a spatial volume of L{sup 3} {approx} (2.5 fm){sup 3}, and a spatial lattice spacing of b {approx} 0.123 fm. Luescher's method is used to extract nucleon-nucleon, hyperon-nucleon and hyperon-hyperon scattering phase shifts at one momentum from the one- and two-baryon ground-state energies in the lattice volume. The isospin-3/2 N{Sigma} interactions are found to be highly spin-dependent, and the interaction in the {sup 3}S{sub 1} channel is found to be strong. In contrast, the N{Lambda} interactions are found to be spin-independent, within the uncertainties of the calculation, consistent with the absence of one-pion-exchange. The only channel for which a negative energy-shift is found is {Lambda}{Lambda}, indicating that the {Lambda}{Lambda} interaction is attractive, as anticipated from model-dependent discussions regarding the H-dibaryon. The NN scattering lengths are found to be small, clearly indicating the absence of any fine-tuning in the NN-sector at this pion mass. This is consistent with our previous Lattice QCD calculation of NN interactions. The behavior of the signal-to-noise ratio in the baryon-baryon correlation functions, and in the ratio of correlation functions that yields the ground-state energy splitting is explored. In particular, focus is placed on the window of time slices for which the signal-to-noise ratio does not degrade exponentially, as this provides the opportunity to extract quantitative information about multi-baryon systems.

  7. High Statistics Analysis using Anisotropic Clover Lattices: (IV) The Volume Dependence of the Light Hadron Masses

    SciTech Connect

    Beane, S R; Detmold, W; Lin, H W; Luu, T C; Orginos, K; Parreno, A; Savage, M J; Torok, A; Walker-Loud, A

    2011-07-01

    The volume dependence of the octet baryon masses and relations among them are explored with Lattice QCD. Calculations are performed with nf = 2 + 1 clover fermion discretization in four lattice volumes, with spatial extent L ? 2.0, 2.5, 3.0 and 4.0 fm, with an anisotropic lattice spacing of b_s ? 0.123 fm in the spatial direction, and b_t = b_s/3.5 in the time direction, and at a pion mass of m_\\pi ? 390 MeV. The typical precision of the ground-state baryon mass determination is lattice gauge-field configurations. Finally, the volume dependence of the pion and kaon masses are analyzed with two-flavor and three-flavor chiral perturbation theory.

  8. High Statistics Analysis using Anisotropic Clover Lattices: (III) Baryon-Baryon Interactions

    SciTech Connect

    Silas Beane; Detmold, William; Lin, Huey-Wen; Luu, Thomas C.; Orginos, Kostas; Savage, Martin; Torok, Aaron M.; Walker-Loud, Andre

    2010-03-01

    Low-energy baryon-baryon interactions are calculated in a high-statistics lattice QCD study on a single ensemble of anisotropic clover gauge-field configurations at a pion mass of m_pi ~ 390 MeV, a spatial volume of L^3 ~ (2.5 fm)^3, and a spatial lattice spacing of b ~ 0.123 fm. Luscher’s method is used to extract nucleon-nucleon, hyperon-nucleon and hyperon-hyperon scattering phase shifts at one momentum from the one- and two-baryon ground-state energies in the lattice volume. The N-Sigma interactions are found to be highly spin-dependent, and the interaction in the ^3 S _1 channel is found to be strong. In contrast, the N-Lambda interactions are found to be spin-independent, within the uncertainties of the calculation, consistent with the absence of one-pion-exchange. The only channel for which a negative energy-shift is found is Lambda-Lambda, indicating that the Lambda-Lambda interaction is attractive, as anticipated from model-dependent discussions regarding the H-dibaryon. The NN scattering lengths are found to be small, clearly indicating the absence of any fine-tuning in the NN-sector at this pion mass. This is consistent with our previous Lattice QCD calculation of the NN interactions. The behavior of the signal-to-noise ratio in the baryon-baryon correlation functions, and in the ratio of correlation functions that yields the ground-state energy splitting

  9. A quantum fidelity study of the anisotropic next-nearest-neighbour triangular lattice Heisenberg model

    NASA Astrophysics Data System (ADS)

    Thesberg, Mischa; Sørensen, Erik S.

    2014-10-01

    Ground- and excited-state quantum fidelities in combination with generalized quantum fidelity susceptibilites, obtained from exact diagonalizations, are used to explore the phase diagram of the anisotropic next-nearest-neighbour triangular Heisenberg model. Specifically, the J‧ - J2 plane of this model, which connects the J1 - J2 chain and the anisotropic triangular lattice Heisenberg model, is explored using these quantities. Through the use of a quantum fidelity associated with the first excited-state, in addition to the conventional ground-state fidelity, the BKT-type transition and Majumdar-Ghosh point of the J1 - J2 chain (J‧ = 0) are found to extend into the J‧ - J2 plane and connect with points on the J2 = 0 axis thereby forming bounded regions in the phase diagram. These bounded regions are then explored through the generalized quantum fidelity susceptibilities χρ, χ120\\circ , χD and χCAF which are associated with the spin stiffness, 120° spiral order parameter, dimer order parameter and collinear antiferromagnetic order parameter respectively. These quantities are believed to be extremely sensitive to the underlying phase and are thus well suited for finite-size studies. Analysis of the fidelity susceptibilities suggests that the J‧, J2 ≪ J phase of the anisotropic triangular model is either a collinear antiferromagnet or possibly a gapless disordered phase that is directly connected to the Luttinger phase of the J1 - J2 chain. Furthermore, the outer region is dominated by incommensurate spiral physics as well as dimer order.

  10. Colloidal aggregation and dynamics in anisotropic fluids

    PubMed Central

    Mondiot, Frédéric; Botet, Robert; Snabre, Patrick; Mondain-Monval, Olivier; Loudet, Jean-Christophe

    2014-01-01

    We present experiments and numerical simulations to investigate the collective behavior of submicrometer-sized particles immersed in a nematic micellar solution. We use latex spheres with diameters ranging from 190 to 780 nm and study their aggregation properties due to the interplay of the various colloidal forces at work in the system. We found that the morphology of aggregates strongly depends on the particle size, with evidence for two distinct regimes: the biggest inclusions clump together within minutes into either compact clusters or V-like structures that are completely consistent with attractive elastic interactions. On the contrary, the smallest particles form chains elongated along the nematic axis, within comparable timescales. In this regime, Monte Carlo simulations, based on a modified diffusion-limited cluster aggregation model, strongly suggest that the anisotropic rotational Brownian motion of the clusters combined with short-range depletion interactions dominate the system coarsening; elastic interactions no longer prevail. The simulations reproduce the sharp transition between the two regimes on increasing the particle size. We provide reasonable estimates to interpret our data and propose a likely scenario for colloidal aggregation. These results emphasize the growing importance of the diffusion of species at suboptical-wavelength scales and raise a number of fundamental issues. PMID:24715727

  11. Edge states in a honeycomb lattice: effects of anisotropic hopping and mixed edges

    SciTech Connect

    Dahal, Hari P; Balatsky, Alexander V; Sinistsyn, N A; Hu, Zi - Xiang; Yang, Kun

    2008-01-01

    We study the edge states in graphene in the presence of a magnetic field perpendicular to the plane of the lattice. Most of the work done so far discusses the edge states in either zigzag or armchair edge graphene considering an isotropic electron hopping. In practice, graphene can have a mixture of armchair and zigzag edges and the electron hopping can be anisotropic, which is the subject of this article. We predict that the mixed edges smear the enhanced local density of states (LDOS) at E=0 of the zigzag edge and, on the other hand, the anisotropic hopping gives rise to the enhanced LDOS at E=0 in the armchair edge. The behavior of the LDOS can be studied using scanning tunneling microscopy (STM) experiments. We suggest that care must be taken while interpreting the STM data, because the clear distinction between the zigzag edge (enhanced LDOS at E=0) and armchair edge (suppressed LDOS at E=0) can be lost if the hopping is not isotropic and if the edges are mixed.

  12. Anisotropic lattice thermal diffusivity in olivines and pyroxenes to high temperatures

    NASA Astrophysics Data System (ADS)

    Harrell, Michael Damian

    The anisotropic lattice thermal diffusivity of three olivines (Fo 0, Fo78, and Fo91), one orthopyroxene (En 91), and one clinopyroxene (Di72He9Jd3Cr 3Ts12) have been measured via impulsive stimulated light scattering, permitting the calculation of their lattice thermal diffusivity tensors to high temperatures. For Fo0 olivine, measurements extend from room temperature to 600°C, for Fo78 to 900°C, and for Fo91 to 1000°C, all in steps of 100°C. The orthopyroxene also was taken in steps to 1000°C, while the clinopyroxene was measured at room temperature. A limited set of room-temperature measurements to 5 GPa on a fourth olivine (Fo89) is also included. Diffusivities have been combined with calculations of density and specific heat to determine the lattice thermal conductivity tensors. An earlier theory that explains the observed behavior in terms of a positive lower bound on the phonon mean free path is discussed, and the data are used to constrain a model of thermal conductivity at high temperature. The relative contributions of optic and acoustic modes are evaluated from analysis of published dispersion curves. Five conclusions are reached: First, the anisotropy of lattice thermal conductivity remains essentially unchanged over the observed range of temperatures, indicating that anisotropy remains significant under upper-mantle conditions, and, in regions displaying preferred alignment, may account for observed lateral variations in the geotherm. Second, thermal conductivity departs significantly from earlier predictions of its temperature dependence; this may be understood in terms of a phonon mean free path that cannot diminish below 1.75 times the mean interatomic spacing. Third, for olivine, the optic modes have group velocities that are approximately one-third those of the acoustic modes, and do not dominate lattice conduction despite their greater number. Fourth, impurity scattering is significant along the olivine Fe-Mg solid solution series, but is not

  13. Noncollinear and noncoplanar magnetic order in the extended Hubbard model on anisotropic triangular lattice

    NASA Astrophysics Data System (ADS)

    Pasrija, Kanika; Kumar, Sanjeev

    2016-05-01

    Motivated by the importance of noncollinear and noncoplanar magnetic phases in determining various electrical properties in magnets, we investigate the magnetic phase diagram of the extended Hubbard model on an anisotropic triangular lattice. We map out the ground-state phase diagram within a mean-field scheme that treats collinear, noncollinear, and noncoplanar phases on equal footing. In addition to the standard ferromagnet and 120∘ antiferromagnet states, we find the four-sublattice flux, the 3Q noncoplanar, and the noncollinear charge-ordered states to be stable at specific values of filling fraction n . Inclusion of a nearest-neighbor Coulomb repulsion leads to intriguing spin-charge-ordered phases. The most notable of these are the collinear and noncollinear magnetic states at n =2 /3 , which occur together with a pinball-liquid-like charge order. Our results demonstrate that the elementary single-orbital extended Hubbard model on a triangular lattice hosts unconventional spin-charge ordered phases, which are similar to those reported in more complex and material-specific electronic Hamiltonians.

  14. Derivation of anisotropic dissipative fluid dynamics from the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Molnár, Etele; Niemi, Harri; Rischke, Dirk H.

    2016-06-01

    Fluid-dynamical equations of motion can be derived from the Boltzmann equation in terms of an expansion around a single-particle distribution function which is in local thermodynamical equilibrium, i.e., isotropic in momentum space in the rest frame of a fluid element. However, in situations where the single-particle distribution function is highly anisotropic in momentum space, such as the initial stage of heavy-ion collisions at relativistic energies, such an expansion is bound to break down. Nevertheless, one can still derive a fluid-dynamical theory, called anisotropic dissipative fluid dynamics, in terms of an expansion around a single-particle distribution function, f^0 k, which incorporates (at least parts of) the momentum anisotropy via a suitable parametrization. We construct such an expansion in terms of polynomials in energy and momentum in the direction of the anisotropy and of irreducible tensors in the two-dimensional momentum subspace orthogonal to both the fluid velocity and the direction of the anisotropy. From the Boltzmann equation we then derive the set of equations of motion for the irreducible moments of the deviation of the single-particle distribution function from f^0 k. Truncating this set via the 14-moment approximation, we obtain the equations of motion of anisotropic dissipative fluid dynamics.

  15. Convergence dynamics of 2-dimensional isotropic and anisotropic Bak Sneppen models

    NASA Astrophysics Data System (ADS)

    Bakar, Burhan; Tirnakli, Ugur

    2008-09-01

    The conventional Hamming distance measurement captures only short-time dynamics of the displacement between uncorrelated random configurations. The minimum difference technique introduced by Tirnakli and Lyra [U. Tirnakli, M.L. Lyra. Int. J. Mod. Phys. C 14 (2003) 805] is used to study short-time and long-time dynamics of the two distinct random configurations of isotropic and anisotropic Bak-Sneppen models on a square lattice. Similar to a 1-dimensional case, the time evolution of the displacement is intermittent. The scaling behavior of the jump activity rate and waiting time distribution reveal the absence of typical spatial-temporal scales in the mechanism of displacement jumps used to quantify convergence dynamics.

  16. Transport on a lattice with dynamical defects

    NASA Astrophysics Data System (ADS)

    Turci, Francesco; Parmeggiani, Andrea; Pitard, Estelle; Romano, M. Carmen; Ciandrini, Luca

    2013-01-01

    Many transport processes in nature take place on substrates, often considered as unidimensional lanes. These unidimensional substrates are typically nonstatic: Affected by a fluctuating environment, they can undergo conformational changes. This is particularly true in biological cells, where the state of the substrate is often coupled to the active motion of macromolecular complexes, such as motor proteins on microtubules or ribosomes on mRNAs, causing new interesting phenomena. Inspired by biological processes such as protein synthesis by ribosomes and motor protein transport, we introduce the concept of localized dynamical sites coupled to a driven lattice gas dynamics. We investigate the phenomenology of transport in the presence of dynamical defects and find a regime characterized by an intermittent current and subject to severe finite-size effects. Our results demonstrate the impact of the regulatory role of the dynamical defects in transport not only in biology but also in more general contexts.

  17. Lattice Dynamics of Equiatomic Binary Alloys

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    In the present article, the calculations of the lattice dynamical properties of four equiatomic binary alloys viz. Na0.5Li0.5, Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5 to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. Well known Ashcroft's empty core (EMC) model potential has been used to study the lattice dynamical properties. Instead of the average of the force constants of metallic Li, Na, K, Rb and Cs, the pseudo-alloy-atom (PAA) is adopted to compute directly the force constants of four equiatomic sodium-based binary alloys. The exchange and correlation functions due to Hartree (H) and Ichimaru-Utsumi (IU) are used to investigate influence of screening effects. Results for the lattice constants i.e. C11, C12, C44, C12-C44, C12/C44 and bulk modulus (B) obtained using the Hartree screening function have higher values in comparison with the results obtained for the same properties using Ichimaru-Utsumi (IU) screening function. The results for the shear modulus (C¢), deviation from Cauchy's relation (C12/C44), Poisson's ratio (s), Young modulus (Y), propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy (A) are encouraging for the four equiatomic Na-based binary alloys.

  18. Chaotic dynamics in a two-dimensional optical lattice.

    PubMed

    Horsley, Eric; Koppell, Stewart; Reichl, L E

    2014-01-01

    The classical nonlinear dynamics of a dilute gas of rubidium atoms in an optical lattice is studied for a range of polarizations of the laser beams forming the lattice. The dynamics ranges from integrable to chaotic, and mechanisms leading to the onset of chaos in the lattice are described. PMID:24580307

  19. Flux-line-lattice stability and dynamics

    NASA Astrophysics Data System (ADS)

    Glyde, H. R.; Moleko, L. K.; Findeisen, P.

    1992-02-01

    The mechanical stability of a flux-line lattice (FLL) having parameters appropriate for the high-Tc superconductors is determined using the self-consistent phonon theory of lattice dynamics. Nearly parallel flux lines (FL's) are assumed and FL pinning is neglected. The FLL becomes unstable when a phonon frequency goes to zero. At instability the rms vibrational amplitude diverges and the FL's can no longer be localized. In Bi2Sr2CaCuO2O8, the instability line as a function of temperature and magnetic field lies below but in reasonable agreement with the observed irreversibility line. In YBa2Cu3O7, it lies significantly below. The present instability line is a reliable upper bound to the FLL melting line. Identifying instability with melting, we find the Lindemann criterion of melting does not hold. However, the present instability lines and the melting lines obtained by Houghton et al. are found to have similar shape.

  20. Critical dynamics of anisotropic Bak-Sneppen model

    NASA Astrophysics Data System (ADS)

    Tirnakli, Ugur; Lyra, Marcelo L.

    2004-10-01

    A new damage spreading algorithm, which was introduced very recently in (Int. J. Mod. Phys. C 14 (2003) 85) has been applied to anisotropic Bak-Sneppen model of biological evolution. Since this new algorithm is able to capture both the short-time and long-time dynamics of extended systems which exhibits self-organized criticality, this analysis is expected to shed further light to the recent claim that the dynamics of such systems is similar to the one observed at the usual critical point of continuous phase-transitions and at the chaos threshold of low-dimensional dissipative maps.

  1. Anisotropic dynamics in a shaken granular dimer gas experiment

    NASA Astrophysics Data System (ADS)

    Atwell, J.; Olafsen, J. S.

    2005-06-01

    The dynamics, velocity fluctuations, and particle-plate interactions for a two-dimensional granular gas of shaken, nonspherical particles are studied experimentally. The experiment consists of a horizontal plate that is vertically oscillated to drive the dynamics of macroscopic dimers, spherical pairs that are loosely connected by a rod that couple the interaction each of the spheres has with the shaking plate. The extended nature of the particles results in more than one energy-momentum transfer between the plate and each dimer per shaking cycle. This complex interaction results in anisotropic behavior for the dimer that is a function of the shaking parameters.

  2. Anisotropic Josephson-vortex dynamics in layered organic superconductors

    NASA Astrophysics Data System (ADS)

    Yasuzuka, S.; Uji, S.; Satsukawa, H.; Kimata, M.; Terashima, T.; Koga, H.; Yamamura, Y.; Saito, K.; Akutsu, H.; Yamada, J.

    2010-06-01

    To study the anisotropic Josephson-vortex dynamics in the d-wave superconductors, the interplane resistance has been measured on layered organic superconductors κ-(ET)2Cu(NCS)2 and β-(BDA-TTP)2SbF6 under magnetic fields precisely parallel to the conducting planes. For κ-(ET)2Cu(NCS)2, in-plane angular dependence of the Josephson-vortex flow resistance is mainly described by the fourfold symmetry and dip structures appear when the magnetic field is applied parallel to the b- and c-axes. The obtained results have a relation to the d-wave superconducting gap symmetry. However, the absence of in-plane fourfold anisotropy was found for β-(BDA-TTP)2SbF6. The different anisotropic behavior is discussed in terms of the interlayer coupling strength.

  3. Anisotropic mechanical properties of graphene: a molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Yu, Ming; Zeng, Anna; Zeng, Kevin

    2014-03-01

    The anisotropic mechanical properties of monolayer graphene with different shapes have been studied using an efficient quantum mechanics molecular dynamics scheme based on a semi-empirical Hamiltonian (refereed as SCED-LCAO) [PRB 74, 15540; PHYSE 42, 1]. We have found the anisotropic nature of the membrane stress. The stresses along the armchair direction are slightly stronger than that along the zigzag direction, showing strong direction selectivity. The graphene with the rectangular shape could sustain strong load (i . e ., 20%) in both armchair and zigzag directions. The graphene with the rhombus shape show large difference in the strain direction: it will quickly crack after 18 % of strain in armchair the direction, but slowly destroyed after 20% in the zigzag direction. The obtained 2D Young's modulus at infinitesimal strain and the third-order (effective nonlinear) elastic modulus are in good consistent with the experimental observation.

  4. Anisotropic lattice expansion of three-dimensional colloidal crystals and its impact on hypersonic phonon band gaps.

    PubMed

    Wu, Songtao; Zhu, Gaohua; Zhang, Jin S; Banerjee, Debasish; Bass, Jay D; Ling, Chen; Yano, Kazuhisa

    2014-05-21

    We report anisotropic expansion of self-assembled colloidal polystyrene-poly(dimethylsiloxane) crystals and its impact on the phonon band structure at hypersonic frequencies. The structural expansion was achieved by a multistep infiltration-polymerization process. Such a process expands the interplanar lattice distance 17% after 8 cycles whereas the in-plane distance remains unaffected. The variation of hypersonic phonon band structure induced by the anisotropic lattice expansion was recorded by Brillouin measurements. In the sample before expansion, a phononic band gap between 3.7 and 4.4 GHz is observed; after 17% structural expansion, the gap is shifted to a lower frequency between 3.5 and 4.0 GHz. This study offers a facile approach to control the macroscopic structure of colloidal crystals with great potential in designing tunable phononic devices. PMID:24691556

  5. High Statistics Analysis using Anisotropic Clover Lattices: (II) Three-Baryon Systems

    SciTech Connect

    Beane, S; Detmold, W; Luu, T; Orginos, K; Parreno, A; Savage, M; Torok, A; Walker-Loud, A

    2009-05-05

    We present the results of an exploratory Lattice QCD calculation of three-baryon systems through a high-statistics study of one ensemble of anisotropic clover gauge-field configurations with a pion mass of m{sub {pi}} {approx} 390 MeV. Because of the computational cost of the necessary contractions, we focus on correlation functions generated by interpolating-operators with the quantum numbers of the {Xi}{sup 0}{Xi}{sup 0}n system, one of the least demanding three baryon systems in terms of the number of contractions. We find that the ground state of this system has an energy of E{sub {Xi}{sup 0}{Xi}{sup 0}n} = 3877.9 {+-} 6.9 {+-} 9.2 {+-} 3.3 MeV corresponding to an energy-shift due to interactions of {delta}E{sub {Xi}{sup 0}{Xi}{sup 0}n} = E{sub {Xi}{sup 0}{Xi}{sup 0}n} - 2M{sub {Xi}{sup 0}} - M{sub n} = 4.6 {+-} 5.0 {+-} 7.9 {+-} 4.2 MeV. There are a significant number of time-slices in the three-baryon correlation function for which the signal-to-noise ratio is only slowly degrading with time. This is in contrast to the exponential degradation of the signal-to-noise ratio that is observed at larger times, and is due to the suppressed overlap of the source and sink interpolating-operators that are associated with the variance of the three-baryon correlation function onto the lightest eigenstates in the lattice volume (mesonic systems). As one of the motivations for this area of exploration is the calculation of the structure and reactions of light nuclei, we also present initial results for a system with the quantum numbers of the triton (pnn). This present work establishes a path to multi-baryon systems, and shows that Lattice QCD calculations of the properties and interactions of systems containing four and five baryons are now within sight.

  6. High Statistics Analysis using Anisotropic Clover Lattices: (II) Three-Baryon Systems

    SciTech Connect

    Andre Walker-Loud, Will Detmold, William Detmold, Aaron Torok, Konstantinos Orginos, Silas Beane, Tom Luu, Martin Savage, Assumpta Parreno

    2009-10-01

    We present the results of an exploratory Lattice QCD calculation of three-baryon systems through a high-statistics study of one ensemble of anisotropic clover gauge-field configurations with a pion mass of m_\\pi ~ 390 MeV. Because of the computational cost of the necessary contractions, we focus on correlation functions generated by interpolating-operators with the quantum numbers of the $\\Xi^0\\Xi^0 n$ system, one of the least demanding three baryon systems in terms of the number of contractions. We find that the ground state of this system has an energy of E_{\\Xi^0\\Xi^0n}= 3877.9\\pm 6.9\\pm 9.2\\pm3.3 MeV corresponding to an energy-shift due to interactions of \\delta E_{\\Xi^0\\Xi^0n}=E_{\\Xi^0\\Xi^0n}-2M_{\\Xi^0} -M_n=4.6\\pm 5.0\\pm 7.9\\pm 4.2 MeV. There are a significant number of time-slices in the three-baryon correlation function for which the signal-to-noise ratio is only slowly degrading with time. This is in contrast to the exponential degradation of the signal-to-noise ratio that is observed at larger times, and is due to the suppressed overlap of the source and sink interpolating-operators that are associated with the variance of the three-baryon correlation function onto the lightest eigenstates in the lattice volume (mesonic systems). As one of the motivations for this area of exploration is the calculation of the structure and reactions of light nuclei, we also present initial results for a system with the quantum numbers of the triton (pnn). This present work establishes a path to multi-baryon systems, and shows that Lattice QCD calculations of the properties and interactions of systems containing four and five baryons are now within sight.

  7. Chromoelectric oscillations in a dynamically evolving anisotropic background

    NASA Astrophysics Data System (ADS)

    Florkowski, Wojciech; Ryblewski, Radoslaw; Strickland, Michael

    2012-10-01

    We study the oscillations of a uniform longitudinal chromoelectric field in a dynamically evolving momentum-space anisotropic background in the weak field limit. Evolution equations for the background are derived by taking moments of the Boltzmann equation in two cases: (i) a fixed relaxation time and (ii) a relaxation time which is proportional to the local inverse-transverse momentum scale of the plasma. The second case allows us to reproduce 2nd-order viscous hydrodynamical dynamics in the limit of small shear viscosity-to-entropy ratio. We then linearize the Boltzmann-Vlasov equation in a dynamically evolving background and obtain an integrodifferential evolution equation for the chromoelectric field. We present numerical solutions to this integrodifferential equation for a variety of different initial conditions and shear viscosity-to-entropy density ratios. The dynamical equations obtained are novel in that they include a nontrivial time-dependent momentum-space anisotropic background and the effect of collisional damping for the first time.

  8. Interacting Dark Fluid in Anisotropic Universe with Dynamical Deceleration Parameter

    NASA Astrophysics Data System (ADS)

    Adhav, K. S.; Bokey, V. D.; Bansod, A. S.; Munde, S. L.

    2016-06-01

    In this paper we have studied the anisotropic and homogeneous Bianchi Type-I and V universe filled with Interacting Dark Matter and Holographic Dark Energy. The solutions of field equations are obtained for both models under the assumption of linearly varying deceleration parameter which yields dynamical deceleration parameter. It has been observed that the anisotropy of expansion dies out very quickly (soon after inflation) in both models (B-I, B-V). The physical and geometrical parameters for the both models have been obtained and discussed in details.

  9. Lattice dynamics and lattice thermal conductivity of thorium dicarbide

    NASA Astrophysics Data System (ADS)

    Liao, Zongmeng; Huai, Ping; Qiu, Wujie; Ke, Xuezhi; Zhang, Wenqing; Zhu, Zhiyuan

    2014-11-01

    The elastic and thermodynamic properties of ThC2 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 C2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 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 ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

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

    NASA Astrophysics Data System (ADS)

    Wulf, Thomas; Schmelcher, Peter

    2016-04-01

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

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

    PubMed

    Wulf, Thomas; Schmelcher, Peter

    2016-04-01

    We investigate the nonequilibrium dynamics of classical particles in a driven quasiperiodic lattice based on the Fibonacci sequence. An intricate transient dynamics of extraordinarily long ballistic flights at distinct velocities is found. We argue how these transients are caused and can be understood by a hierarchy of block decompositions of the quasiperiodic lattice. A comparison to the cases of periodic and fully randomized lattices is performed. PMID:27176301

  12. Imaging Anisotropic Nanoplasma Dynamics in Superfluid Helium Droplets

    NASA Astrophysics Data System (ADS)

    Bacellar, Camila; Chatterley, Adam; Lackner, Florian; Pemmaraju, Sri; Tanyag, Rico; Bernando, Charles; Verma, Deepak; O'Connell, Sean; Osipiv, Timur; Ray, Dipanwita; Ferguson, Kenneth; Gorkhover, Tais; Swiggers, Michele; Bucher, Maximilian; Vilesov, Andrey; Bostedt, Christoph; Gessner, Oliver

    2016-05-01

    The dynamics of strong-field induced nanoplasmas inside superfluid helium droplets are studied using single-shot, single-particle femtosecond time-resolved X-ray coherent diffractive imaging (CDI) at the Linac Coherent Light Source (LCLS). Intense (~ 1015 W/ cm2, ~ 50 fs) 800 nm laser pulses are employed to initiate nanoplasma formation in sub-micron (200 nm - 600 nm) sized helium droplets. The dynamics of the nanoplasma formation and subsequent droplet evolution are probed by x-rays pulses (~ 100 fs, 600 eV) that are delayed with respect to the near-infrared (NIR) pulses by 10's of femtoseconds to hundreds of picoseconds. Pump-probe time-delay dependent effects in the CDI patterns reveal distinct dynamics evolving on multiple timescales. Very fast (<100 fs) appearing features are possibly indicative of electronic dynamics, while slower (>= 1 ps) dynamics are likely associated with structural changes correlated to nuclear motion including droplet disintegration. In particular, the CDI images exhibit strong indications for anisotropic dynamics governed by the NIR polarization axis, providing previously inaccessible insight into the mechanisms of nanoplasma formation and evolution.

  13. Dynamically generated flat-band phases in optical kagome lattices

    NASA Astrophysics Data System (ADS)

    Chern, Gia-Wei; Chien, Chih-Chun; Di Ventra, Massimiliano

    2014-07-01

    Motivated by recent advances in the realization of complex two-dimensional optical lattices, we investigate theoretically the quantum transport of ultracold fermions in an optical kagome lattice. In particular, we focus on its extensively degenerate localized states (flat band). By loading fermions in a partial region of the lattice and depleting the mobile atoms at the far boundary of the initially unoccupied region, we find a dynamically generated flat-band insulator, which is also a population-inverted state. We further show that inclusion of weak repulsion leads to a dynamical stripe phase for two-component fermions in a similar setup. Finally, by preparing a topological insulating state in a partially occupied kagome lattice, we find that the topological chiral current decays but exhibits an interesting oscillating dynamics during the nonequilibrium transport. Given the broad variety of lattice geometries supporting localized or topological states, our work suggests new possibilities for using geometrical effects and their dynamics in atomtronic devices.

  14. Angular dependences of the motion of the anisotropic flux line lattice and the peak effect in MgB2

    NASA Astrophysics Data System (ADS)

    Jang, D.-J.; Lee, H.-S.; Kang, B.; Lee, H.-G.; Cho, M.-H.; Lee, S.-I.

    2008-12-01

    We have studied the angle-dependent motion of the anisotropic flux line lattice (FLL) and the peak effect (PE) in MgB2 single crystals. For arbitrary angles (θ), we measured the resistance (R(H)) and critical current (Ic(H)) with AC and DC currents, respectively. At low fields below the PE, R(H) and Ic(H) showed a weak angular dependence, regardless of the type of excitation current, because of the stable vortex state. At intermediate fields near the PE, R(H) and Ic(H) at the onset of the PE varied with θ, depending on the type of external current, due to the metastability of the disordered vortex lattice near the PE. At high fields above the PE and near the upper critical field Hc2, the R(H) curves showed a simple scaling behavior with θ.

  15. Phase transitions of the anisotropic Ashkin-Teller model on a family of diamond-type hierarchical lattices

    NASA Astrophysics Data System (ADS)

    Le, Jian-Xin; Yang, Z. R.

    2003-12-01

    The phase transitions of the anisotropic Ashkin-Teller model on a family of diamond-type hierarchical lattices is studied by means of the transfer-matrix method and the real-space renormalization-group transformation. We find that the phase diagram, for the ferromagnetic case, consists of five phases, i.e., the fully disordered paramagnetic phase P, the fully ordered ferromagnetic phase F, and three partially ordered ferromagnetic phases Fs, Fσ, and Fsσ, as well as ten nontrivial fixed points. The correlation length critical exponents and the crossover exponents are also calculated. In addition, we also investigate the variations of the critical exponents with the fractal dimension df, the number of branches m, and the number of bonds per branch b of the generator of the family of diamond-type hierarchical lattices. Finally we give a brief discussion about universality.

  16. Anisotropic sup 2 H NMR spin-lattice relaxation in L sub. alpha. -phase cerebroside bilayers

    SciTech Connect

    Speyer, J.B.; Weber, R.T.; Gupta, S.K.D.; Griffin, R.G. )

    1989-12-12

    A series of {sup 2}H NMR inversion recovery experiments in the L{sub {alpha}} phase of the cerebroside N-palmitoylgalactosylsphingosine (NPGS) have been performed. In these liquid crystalline lipid bilayers the authors have observed substantial anisotropy in the spin-lattice relaxation of the CD{sub 2} groups in the acyl chains. The form and magnitude of the anisotropy varies with position in the chain, being positive in the upper region, decreasing to zero at the 4-position, and reversing sign at the lower chain positions. It is also shown that addition of cholesterol to the bilayer results in profound changes in the anisotropy. These observations are accounted for by a simple motional model of discrete hops among nine sites, which result from the coupling of two modes of motion - long-axis rotational diffusion and guache-trans isomerization. This model is employed in quantitative simulations of the spectral line shapes and permits determination of site populations and motional rates. These results, plus preliminary results in sphingomyelin and lecithin bilayers,illustrate the utility of T{sub 1} anisotropy measurements as a probe of dynamics in L{sub {alpha}}-phase bilayers.

  17. Simulations of energetic particles interacting with nonlinear anisotropic dynamical turbulence

    NASA Astrophysics Data System (ADS)

    Heusen, M.; Shalchi, A.

    2016-09-01

    We investigate test-particle diffusion in dynamical turbulence based on a numerical approach presented before. For the turbulence we employ the nonlinear anisotropic dynamical turbulence model which takes into account wave propagation effects as well as damping effects. We compute numerically diffusion coefficients of energetic particles along and across the mean magnetic field. We focus on turbulence and particle parameters which should be relevant for the solar system and compare our findings with different interplanetary observations. We vary different parameters such as the dissipation range spectral index, the ratio of the turbulence bendover scales, and the magnetic field strength in order to explore the relevance of the different parameters. We show that the bendover scales as well as the magnetic field ratio have a strong influence on diffusion coefficients whereas the influence of the dissipation range spectral index is weak. The best agreement with solar wind observations can be found for equal bendover scales and a magnetic field ratio of δ B / B0 = 0.75.

  18. Dynamics of vortex dipoles in anisotropic Bose-Einstein condensates

    DOE PAGESBeta

    Goodman, Roy H.; Kevrekidis, P. G.; Carretero-González, R.

    2015-04-14

    We study the motion of a vortex dipole in a Bose-Einstein condensate confined to an anisotropic trap. We focus on a system of ODEs describing the vortices' motion, which is in turn a reduced model of the Gross-Pitaevskii equation describing the condensate's motion. Using a sequence of canonical changes of variables, we reduce the dimension and simplify the equations of motion. In this study, we uncover two interesting regimes. Near a family of periodic orbits known as guiding centers, we find that the dynamics is essentially that of a pendulum coupled to a linear oscillator, leading to stochastic reversals inmore » the overall direction of rotation of the dipole. Near the separatrix orbit in the isotropic system, we find other families of periodic, quasi-periodic, and chaotic trajectories. In a neighborhood of the guiding center orbits, we derive an explicit iterated map that simplifies the problem further. Numerical calculations are used to illustrate the phenomena discovered through the analysis. Using the results from the reduced system, we are able to construct complex periodic orbits in the original, PDE, mean-field model for Bose-Einstein condensates, which corroborates the phenomenology observed in the reduced dynamical equations.« less

  19. Dynamics of vortex dipoles in anisotropic Bose-Einstein condensates

    SciTech Connect

    Goodman, Roy H.; Kevrekidis, P. G.; Carretero-González, R.

    2015-04-14

    We study the motion of a vortex dipole in a Bose-Einstein condensate confined to an anisotropic trap. We focus on a system of ODEs describing the vortices' motion, which is in turn a reduced model of the Gross-Pitaevskii equation describing the condensate's motion. Using a sequence of canonical changes of variables, we reduce the dimension and simplify the equations of motion. In this study, we uncover two interesting regimes. Near a family of periodic orbits known as guiding centers, we find that the dynamics is essentially that of a pendulum coupled to a linear oscillator, leading to stochastic reversals in the overall direction of rotation of the dipole. Near the separatrix orbit in the isotropic system, we find other families of periodic, quasi-periodic, and chaotic trajectories. In a neighborhood of the guiding center orbits, we derive an explicit iterated map that simplifies the problem further. Numerical calculations are used to illustrate the phenomena discovered through the analysis. Using the results from the reduced system, we are able to construct complex periodic orbits in the original, PDE, mean-field model for Bose-Einstein condensates, which corroborates the phenomenology observed in the reduced dynamical equations.

  20. Formation and Dynamics of Antiferromagnetic Correlations in Tunable Optical Lattices.

    PubMed

    Greif, Daniel; Jotzu, Gregor; Messer, Michael; Desbuquois, Rémi; Esslinger, Tilman

    2015-12-31

    We report on the observation of antiferromagnetic correlations of ultracold fermions in a variety of optical lattice geometries that are well described by the Hubbard model, including dimers, 1D chains, ladders, isolated and coupled honeycomb planes, as well as square and cubic lattices. The dependence of the strength of spin correlations on the specific geometry is experimentally studied by measuring the correlations along different lattice tunneling links, where a redistribution of correlations between the different lattice links is observed. By measuring the correlations in a crossover between distinct geometries, we demonstrate an effective reduction of the dimensionality for our atom numbers and temperatures. We also investigate the formation and redistribution time of spin correlations by dynamically changing the lattice geometry and studying the time evolution of the system. Time scales ranging from a sudden quench of the lattice geometry to an adiabatic evolution are probed. PMID:26764974

  1. Ultracold atoms in an optical lattice with dynamically variable periodicity

    SciTech Connect

    Al-Assam, S.; Williams, R. A.; Foot, C. J.

    2010-08-15

    The use of a dynamic 'accordion' lattice with ultracold atoms is demonstrated. Ultracold atoms of {sup 87}Rb are trapped in a two-dimensional optical lattice, and the spacing of the lattice is then increased in both directions from 2.2 to 5.5 {mu}m. Atoms remain bound for expansion times as short as a few milliseconds, and the experimentally measured minimum ramp time is found to agree well with numerical calculations. This technique allows an experiment such as quantum simulations to be performed with a lattice spacing smaller than the resolution limit of the imaging system, while allowing imaging of the atoms at individual lattice sites by subsequent expansion of the optical lattice.

  2. Phase structure of the anisotropic antiferromagnetic Heisenberg model on a layered triangular lattice: Spiral state and deconfined spin liquid

    SciTech Connect

    Nakane, Kazuya; Kamijo, Takeshi; Ichinose, Ikuo

    2011-02-01

    In the present paper, we study a spin-1/2 antiferromagnetic (AF) Heisenberg model on layered anisotropic triangular lattice and obtain its phase structure. We use the Schwinger bosons for representing spin operators and also a coherent-state path integral for calculating physical quantities. Finite-temperature properties of the system are investigated by means of the numerical Monte-Carlo simulations. A detailed phase diagram of the system is obtained by calculating internal energy, specific heat, spin correlation functions, etc. There are AF Neel, paramagnetic, and spiral states. Turning on the plaquette term (i.e., the Maxwell term on a lattice) of an emergent U(1) gauge field that flips a pair of parallel spin-singlet bonds, we found that there appears a phase that is regarded as a deconfined spin-liquid state, though 'transition' to this phase from the paramagnetic phase is not of second order but a crossover. In that phase, the emergent gauge boson is a physical gapless excitation coupled with spinons. These results support our previous study on an AF Heisenberg model on a triangular lattice at vanishing temperature.

  3. Modeling temporal morphological systems via lattice dynamical systems

    NASA Astrophysics Data System (ADS)

    Barrera, Junior; Dougherty, Edward R.; Gubitoso, Marco D.; Hirata, Nina S. T.

    2001-05-01

    This paper introduces the family of Finite Lattice Dynamical Systems (FLDS), that includes, for example, the family of finite chain dynamical systems. It also gives a constructive algebraic representation for these systems, based on classical lattice operator morphological representations, and formalizes the problem of FLDS identification from stochastic initial condition, input and ideal output. Under acceptable practical conditions, the identification problem reduces to a set of problems of lattice operator design from observed input-output data, that has been extensively studied in the context of designing morphological image operators. Finally, an application of this technique for the identification of Boolean Networks (i.e., Boolean lattice dynamical systems) from simulated data is presented and analyzed.

  4. Molecular dynamics study of anisotropic growth of silicon

    NASA Astrophysics Data System (ADS)

    Naigen, Zhou; Bo, Liu; Chi, Zhang; Ke, Li; Lang, Zhou

    2016-07-01

    Based on the Tersoff potential, molecular dynamics simulations have been performed to investigate the kinetic coefficients and growth velocities of Si (100), (110), (111), and (112) planes. The sequences of the kinetic coefficients and growth velocities are μ (100) > μ (110) > μ (112) > μ (111) and v (100) > v (110) > v (112) > v (111), respectively, which are not consistent with the sequences of the interface energies, interplanar spacings, and melting points of the four planes. However, they agree well with the sequences of the distributions and diffusion coefficients of the melting atoms near the solid–liquid interfaces. It indicates that the atomic distributions and diffusion coefficients affected by the crystal orientations determine the anisotropic growth of silicon. The formation of stacking fault structure will further decrease the growth velocity of the Si (111) plane. Project supported by the National Natural Science Foundation of China (Grant Nos. 51361022, 51561022, and 61464007) and the Natural Science Foundation of Jiangxi Province, China (Grant No. 20151BAB206001).

  5. Real-space anisotropic dielectric response in a multiferroic skyrmion lattice.

    PubMed

    Chu, P; Xie, Y L; Zhang, Y; Chen, J P; Chen, D P; Yan, Z B; Liu, J-M

    2015-01-01

    A magnetic skyrmion lattice is a microstructure consisting of hexagonally aligned skyrmions. While a skyrmion as a topologically protected carrier of information promises a number of applications, an easily accessible probe of the skyrmion and skyrmion lattice at mesoscopic scale is of significance. It is known that neutron scattering, Lorentz transmission electron microscopy, and spin-resolved STM as effective probes of skyrmions have been established. In this work, we propose that the spatial contour of dielectric permittivity in a skyrmion lattice with ferromagnetic interaction and in-plane (xy) Dzyaloshinskii-Moriya (DM) interaction can be used to characterize the skyrmion lattice. The phase field and Monte Carlo simulations are employed to develop the one-to-one correspondence between the magnetic skyrmion lattice and dielectric dipole lattice, both exhibiting the hexagonal symmetry. Under excitation of in-plane electric field in the microwave range, the dielectric permittivity shows the dumbbell-like pattern with the axis perpendicular to the electric field, while it is circle-like for the electric field along the z-axis. The dependences of the spatial contour of dielectric permittivity on external magnetic field along the z-axis and dielectric frequency dispersion are discussed. PMID:25661786

  6. Real-space anisotropic dielectric response in a multiferroic skyrmion lattice

    PubMed Central

    Chu, P.; Xie, Y. L.; Zhang, Y.; Chen, J. P.; Chen, D. P.; Yan, Z. B.; Liu, J. -M.

    2015-01-01

    A magnetic skyrmion lattice is a microstructure consisting of hexagonally aligned skyrmions. While a skyrmion as a topologically protected carrier of information promises a number of applications, an easily accessible probe of the skyrmion and skyrmion lattice at mesoscopic scale is of significance. It is known that neutron scattering, Lorentz transmission electron microscopy, and spin-resolved STM as effective probes of skyrmions have been established. In this work, we propose that the spatial contour of dielectric permittivity in a skyrmion lattice with ferromagnetic interaction and in-plane (xy) Dzyaloshinskii-Moriya (DM) interaction can be used to characterize the skyrmion lattice. The phase field and Monte Carlo simulations are employed to develop the one-to-one correspondence between the magnetic skyrmion lattice and dielectric dipole lattice, both exhibiting the hexagonal symmetry. Under excitation of in-plane electric field in the microwave range, the dielectric permittivity shows the dumbbell-like pattern with the axis perpendicular to the electric field, while it is circle-like for the electric field along the z-axis. The dependences of the spatial contour of dielectric permittivity on external magnetic field along the z-axis and dielectric frequency dispersion are discussed. PMID:25661786

  7. Emergence of anisotropic heavy fermions in antiferromagnetic Kondo lattice CeIn3 revealed by photoemission

    NASA Astrophysics Data System (ADS)

    Zhang, Yun; Lu, Haiyan; Zhu, Xiegang; Tan, Shiyong; Chen, Qiuyun; Feng, Wei; Xie, Donghua; Luo, Lizhu; Zhang, Wen; Lai, Xinchun; Donglai Feng Team; Huiqiu Yuan Team

    One basic concept in heavy fermions systems is the entanglement of localized spin state and itinerant electron state. It can be tuned by two competitive intrinsic mechanisms, Kondo effect and Ruderman-Kittel-Kasuya-Yosida interaction, with external disturbances. The key issue regarding heavy fermions properties is how the two mechanisms work in the same phase region. To investigate the relation of the two mechanisms, the cubic antiferromagnetic heavy fermions compound CeIn3 was investigated by soft x-ray angle resolved photoemission spectroscopy. The hybridization between f electrons and conduction bands in the paramagnetic state was observed directly, providing compelling evidence for Kondo screening scenario and coexistence of two mechanisms. The hybridization strength shows slight and regular anisotropy in K space, implying that the two mechanisms are competitive and anisotropic. This work illuminates the concomitant and competitive relation between the two mechanisms and supplies some evidences for the anisotropic superconductivity of CeIn3

  8. OPTIMIZING THE DYNAMIC APERTURE FOR TRIPLE BEND ACHROMATIC LATTICES.

    SciTech Connect

    KRAMER, S.L.; BENGTSSON, J.

    2006-06-26

    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.

  9. Collective dynamics in dispersions of anisotropic and deformable particles

    NASA Astrophysics Data System (ADS)

    Saintillan, David

    The modeling of complex fluids, such as particulate suspensions, emulsions and polymer solutions, is a great challenge owing to the slow decay of hydrodynamic disturbances at low Reynolds numbers, which lead to long-ranged interactions between suspended particles. In this work, we use theory and numerical simulations to address a few problems in which hydrodynamic interactions result in collective dynamics, with emphasis on the effects of particle shape and deformability. We first address the behavior of suspensions of anisotropic particles such as rigid fibers, and deformable particles such as viscous droplets, under sedimentation. Hydrodynamic interactions in these systems result in a concentration instability by which the particles aggregate into dense clusters surrounded by clarified fluid. Using newly developed efficient algorithms, we perform large-scale simulations of such suspensions with the aim of elucidating the instability mechanism. The salient features of the instability are adequately captured, and simulations in finite containers exhibit a wavenumber selection. Using a linear, stability analysis we demonstrate that the size of the concentration fluctuations is controlled by the stratification that is observed to form during the sedimentation process. We then investigate the dynamics in suspensions of uncharged polarizable rigid rods placed in an electric field. The polarization of a rod results in the formation of a dipolar charge cloud around its surface, leading to a non-linear electrokinetic phenomenon termed induced-charge electrophoresis, which causes particle alignment and creates a disturbance flow. We derive a simple slender-body formulation for this effect valid for high-aspect-ratio particles, and use it to study hydrodynamic interactions in these systems. Using both theory and numerical simulations we show that experimentally observed particle pairings can be explained based on these interactions. Finally, we apply Brownian dynamics to

  10. Pn anisotropic tomography and dynamics under eastern Tibetan plateau

    NASA Astrophysics Data System (ADS)

    Lei, Jianshe; Li, Yuan; Xie, Furen; Teng, Jiwen; Zhang, Guangwei; Sun, Changqing; Zha, Xiaohui

    2014-03-01

    We present a new anisotropic tomographic model of the uppermost mantle around eastern Tibet using Pn traveltime data from a newly deployed temporary seismic array and recent observation bulletins of Chinese provincial networks. Our results are generally consistent with previous results but provide new insights into the dynamics of Tibetan plateau. Prominent high-velocity (high-V) anomalies are visible under Alashan block and Qaidam and Sichuan basins, which clearly outline their tectonic margins. A distinct high-V zone representing the double-sided subduction of Indo-Eurasian plates is imaged from Lhasa block to the south of Qaidam basin. A pronounced low-velocity (low-V) zone is observed from Songpan-Ganzi block to southern Chuan-Dian diamond block, suggesting the existence of hot material upwelling there. Crustal strong earthquakes frequently occurred around high-V anomalies or transition zones from high-V to low-V anomalies, suggesting that these earthquakes could be related to lateral heterogeneities in the mantle. The Pn fast direction approximately rotates around Eastern Himalayan Syntaxis, and it is tangential to the margins of Sichuan basin, suggesting that the mantle material flow of Tibetan plateau may have affected east China. In the Yunnan region to the south of 26°N, the Pn fast direction is different from SKS splitting results, indicating that the mantle lithosphere could be mechanically decoupled at certain depth below the uppermost mantle, which might be attributable to the subduction of Indian (or Burma) slab. Although the correlation between anisotropy and velocity is complicated, anisotropy strength could be associated with the pattern of velocity anomalies in the region.

  11. Dynamic localization of light in squeezed-like photonic lattices

    NASA Astrophysics Data System (ADS)

    Nezhad, M. Khazaei; Golshani, M.; Mahdavi, S. M.; Bahrampour, A. R.; Langari, A.

    2016-05-01

    We investigate the dynamic localization of light in the sinusoidal bent squeezed-like photonic lattices, a class of inhomogeneous semi-infinite waveguide arrays. Our findings show that, dynamic localization takes place for the normalized amplitude of sinusoidal profile (α) above a critical value αc. In this regime, for any normalized amplitude α >αc, there is a specific spatial period (ℓ) of waveguides, in which the dynamical oscillation, with the same spatial period occurs. Moreover, the specific spatial period is a decreasing function of the normalized amplitude α. Accordingly, the dynamical oscillation and self-imaging is realized, in spite of the existence of inhomogeneous coupling coefficients and semi-infinite nature of the squeezed-like photonic lattices. In addition, a comparison between the dynamic localization and Bloch oscillation in squeezed-like photonic lattices reveals that for the same values of α (>αc), the variation in the width and the mean center of the Bloch oscillation profile are less than the corresponding values of the dynamic localization. Also, we propose the experimental conditions to observation of dynamic localization in squeezed photonic lattices.

  12. Anisotropic vortex lattice in YBa[sub 2]Cu[sub 3]O[sub 7

    SciTech Connect

    Yethiraj, M.; Mook, H.A.; Wignall, G.D.; Cubitt, R.; Forgan, E.M.; Lee, S.L.; Paul, D.M.; Armstrong, T. Superconductivity Research Group, University of Birmingham, Birmingham B15 2TT Physik-Institut der Universitaet Zuerich, Schoenberggasse 9, CH 8001, Zuerich Department of Physics, University of Warwick, Coventry CV4 7AL Allied Signal Research Laboratories, Torrance, California 90509 )

    1993-11-01

    We report on small angle neutron scattering observations of the flux line lattice (FLL) in a single crystal of YBa[sub 2]Cu[sub 3]O[sub 7]. To probe the mass anisotropy ratio, [ital m][sub 3]/[ital m][sub 1], measurements were made as a function of angle, [Theta], between the 8 kOe applied field and the crystallographic (001) axis for 0[degree][le][Theta][le]80[degree]. With the rotation about an [ital a]/[ital b] (or [ital y]) axis, two symmetry-related distorted hexagonal FLL domains formed. Contrary to theoretical prediction, the lattices formed are consistent with a rotation of the short basis vector, [bold a][sub 1], from the [ital x] axis by 15[degree], after the effects of anisotropy are removed. The mass ratio is 20[plus minus]2, which is slightly lower than published values. The temperature dependence of the intensity is not conventional.

  13. Spin-1/2 Heisenberg Antiferromagnet on the Spatially Anisotropic Kagome Lattice

    NASA Astrophysics Data System (ADS)

    Schnyder, Andreas; Starykh, Oleg; Balents, Leon

    2008-03-01

    We study the quasi-one-dimensional limit of the Spin-1/2 quantum antiferromagnet on the Kagome lattice, a model Hamiltonian that might be of relevance for the mineral volborthite [1,2]. The lattice is divided into antiferromagnetic spin-chains (exchange J) that are weakly coupled via intermediate ``dangling'' spins (exchange J'). Using bosonization, renormalization group methods, and current algebra techniques we determine the ground state as a function of J'/J. The case of a strictly one-dimensional Kagome strip is also discussed. [1] Z. Hiroi, M. Hanawa, N. Kobayashi, M. Nohara, Hidenori Takagi, Y. Kato, and M. Takigawa, J. Phys. Soc. Japan 70, 3377 (2001). [2] F. Bert, D. Bono, P. Mendels, F. Ladieu, F. Duc, J.-C. Trumbe, and P. Millet, Phys. Rev. Lett. 95, 087203 (2005).

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

    SciTech Connect

    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.

  15. Lattice dynamics study of bismuth III V compounds

    NASA Astrophysics Data System (ADS)

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

    2008-10-01

    We present first-principles calculations of the structural and lattice-dynamical properties for cubic bismuth III-V compounds: BBi, AlBi and GaBi. The ground-state properties, i.e., the lattice constant and the bulk modulus, are calculated using a plane wave pseudopotential method within density functional theory. A linear-response approach to density functional theory is used to derive the phonon frequencies. The effect of pressure on the dynamical charges and the longitudinal optical-transverse optical splitting is also examined.

  16. Dynamics and Control of Articulated Anisotropic Timoshenko Beams

    NASA Technical Reports Server (NTRS)

    Balakrishnan, A. V.

    1996-01-01

    The paper illustrates the use of continuum models in control design for stabilizing flexible structures. A 6-DOF anisotropic Timoshenko beam with discrete nodes where lumped masses or actuators are located provides a sufficiently rich model to be of interest for mathematical theory as well as practical application. We develop concepts and tools to help answer engineering questions without having to resort to ad hoc heuristic ("physical") arguments or faith. In this sense the paper is more mathematically oriented than engineering papers and vice versa at the same time. For instance we make precise time-domain solutions using the theory of semigroups of operators rather than formal "inverse Laplace transforms." We show that the modes arise as eigenvalues of the generator of the semigroup, which are then related to the eigenvalues of the stiffness operator. With the feedback control, the modes are no longer orthogonal and the question naturally arises as to whether there is still a modal expansion. Here we prove that the eigenfunctions yield a biorthogonal Riesz basis and indicate the corresponding expansion. We prove mathematically that the number of eigenvalues is nonfinite, based on the theory of zeros of entire functions. We make precise the notion of asymptotic modes and indicate how to calculate them. Although limited by space, we do consider the root locus problem and show for instance that the damping at first increases as the control gain increases but starts to decrease at a critical value, and goes to zero as the gain increases without bound. The undamped oscillatory modes remain oscillatory and the rigid-body modes go over into deadbeat modes. The Timoshenko model dynamics are translated into a canonical wave equation in a Hilbert space. The solution is shown to require the use of an "energy" norm which is no more than the total energy: potential plus kinetic. We show that, under an appropriate extension of the notion of controllability, rate feedback with

  17. Pn anisotropic tomography and mantle dynamics beneath China

    NASA Astrophysics Data System (ADS)

    Zhou, Zhigang; Lei, Jianshe

    2016-08-01

    We present a new high-resolution Pn anisotropic tomographic model of the uppermost mantle beneath China inferred from 52,061 Pn arrival-time data manually picked from seismograms recorded at provincial seismic stations in China and temporary stations in Tibet and the Tienshan orogenic belt. Significant features well correlated with surface geology are revealed and provide new insights into the deep dynamics beneath China. Prominent high Pn velocities are visible under the stable cratonic blocks (e.g., the Tarim, Junngar, and Sichuan basins, and the Ordos block), whereas remarkable low Pn velocities are observed in the tectonically active areas (e.g., Pamir, the Tienshan orogenic belt, central Tibet and the Qilian fold belt). A distinct N-S trending low Pn velocity zone around 86°E is revealed under the rift running from the Himalayan block through the Lhasa block to the Qiangtang block, which indicates the hot material upwelling due to the breaking-off of the subducting Indian slab. Two N-S trending low Pn velocity belts with an approximate N-S Pn fast direction along the faults around the Chuan-Dian diamond block suggest that these faults may serve as channels of mantle flow from Tibet. The fast Pn direction changes from N-S in the north across 27°N to E-W in the south, which may reflect different types of mantle deformation. The anisotropy in the south could be caused by the asthenospheric flow resulted from the eastward subduction of the Indian plate down to the mantle transition zone beneath the Burma arc. Across the Talas-Fergana fault in the Tienshan orogenic belt, an obvious difference in velocity and anisotropy is revealed. To the west, high Pn velocities and an arc-shaped fast Pn direction are observed, implying the Indo-Asian collision, whereas to the east low Pn velocities and a range-parallel Pn fast direction are imaged, reflecting the northward underthrusting of the Tarim lithosphere and the southward underthrusting of the Kazakh lithosphere. In

  18. Doublon dynamics and polar molecule production in an optical lattice.

    PubMed

    Covey, Jacob P; Moses, Steven A; Gärttner, Martin; Safavi-Naini, Arghavan; Miecnikowski, Matthew T; Fu, Zhengkun; Schachenmayer, Johannes; Julienne, Paul S; Rey, Ana Maria; Jin, Deborah S; Ye, Jun

    2016-01-01

    Polar molecules in an optical lattice provide a versatile platform to study quantum many-body dynamics. Here we use such a system to prepare a density distribution where lattice sites are either empty or occupied by a doublon composed of an interacting Bose-Fermi pair. By letting this out-of-equilibrium system evolve from a well-defined, but disordered, initial condition, we observe clear effects on pairing that arise from inter-species interactions, a higher partial-wave Feshbach resonance and excited Bloch-band population. These observations facilitate a detailed understanding of molecule formation in the lattice. Moreover, the interplay of tunnelling and interaction of fermions and bosons provides a controllable platform to study Bose-Fermi Hubbard dynamics. Additionally, we can probe the distribution of the atomic gases in the lattice by measuring the inelastic loss of doublons. These techniques realize tools that are generically applicable to studying the complex dynamics of atomic mixtures in optical lattices. PMID:27075831

  19. Doublon dynamics and polar molecule production in an optical lattice

    NASA Astrophysics Data System (ADS)

    Covey, Jacob P.; Moses, Steven A.; Gärttner, Martin; Safavi-Naini, Arghavan; Miecnikowski, Matthew T.; Fu, Zhengkun; Schachenmayer, Johannes; Julienne, Paul S.; Rey, Ana Maria; Jin, Deborah S.; Ye, Jun

    2016-04-01

    Polar molecules in an optical lattice provide a versatile platform to study quantum many-body dynamics. Here we use such a system to prepare a density distribution where lattice sites are either empty or occupied by a doublon composed of an interacting Bose-Fermi pair. By letting this out-of-equilibrium system evolve from a well-defined, but disordered, initial condition, we observe clear effects on pairing that arise from inter-species interactions, a higher partial-wave Feshbach resonance and excited Bloch-band population. These observations facilitate a detailed understanding of molecule formation in the lattice. Moreover, the interplay of tunnelling and interaction of fermions and bosons provides a controllable platform to study Bose-Fermi Hubbard dynamics. Additionally, we can probe the distribution of the atomic gases in the lattice by measuring the inelastic loss of doublons. These techniques realize tools that are generically applicable to studying the complex dynamics of atomic mixtures in optical lattices.

  20. Doublon dynamics and polar molecule production in an optical lattice

    PubMed Central

    Covey, Jacob P.; Moses, Steven A.; Gärttner, Martin; Safavi-Naini, Arghavan; Miecnikowski, Matthew T.; Fu, Zhengkun; Schachenmayer, Johannes; Julienne, Paul S.; Rey, Ana Maria; Jin, Deborah S.; Ye, Jun

    2016-01-01

    Polar molecules in an optical lattice provide a versatile platform to study quantum many-body dynamics. Here we use such a system to prepare a density distribution where lattice sites are either empty or occupied by a doublon composed of an interacting Bose-Fermi pair. By letting this out-of-equilibrium system evolve from a well-defined, but disordered, initial condition, we observe clear effects on pairing that arise from inter-species interactions, a higher partial-wave Feshbach resonance and excited Bloch-band population. These observations facilitate a detailed understanding of molecule formation in the lattice. Moreover, the interplay of tunnelling and interaction of fermions and bosons provides a controllable platform to study Bose-Fermi Hubbard dynamics. Additionally, we can probe the distribution of the atomic gases in the lattice by measuring the inelastic loss of doublons. These techniques realize tools that are generically applicable to studying the complex dynamics of atomic mixtures in optical lattices. PMID:27075831

  1. Nonlinear Dynamics of Layered Structures and the Generalized Sine-Lattice Equations

    NASA Astrophysics Data System (ADS)

    Soboleva, Tatyana; Zeltser, Alexander; Kivshar, Yuri; Turitsyn, Sergei

    1995-07-01

    We analyze nonlinear waves in layered (anisotropic) structures with strong interlayer interaction. One of the important physical examples of nonlinear modes in such structures is the so-called supersolitons, localized excitations of the density of a vortex lattice propagating in a system of interacting (parallel) long Josephson junctions. We show that the dynamics of these structures may be described by the so-called sine-lattice (SL) equation first introduced by S. Takeno and S. Homma [J. Phys. Soc. Jpn. 55 (1986) 65] and its various generalizations, e.g. those which include a transverse degree of freedom or more general types of the interlayer (nonlinear) interactions described by periodic Jacobi elliptic functions. We analyze nonlinear localized waves in such generalized SL equations analytically and numerically, and show that, in general, density waves may be of three types, namely kinks, dynamical solitons, and envelope solitons. We investigate also the transverse stability of quasi-one-dimensional solitons in the framework of the effective modified Boussinesq equation valid for both small amplitudes and continuous approximation, as well as investigate numerically the effects of perturbations (dissipation or point-like impurities) on the dynamics of π -kinks.

  2. Dynamic Reorganization of Vortex Matter into Partially Disordered Lattices.

    PubMed

    Marziali Bermúdez, M; Eskildsen, M R; Bartkowiak, M; Nagy, G; Bekeris, V; Pasquini, G

    2015-08-01

    We report structural evidence of dynamic reorganization in vortex matter in clean NbSe(2) by joint small-angle neutron scattering and ac susceptibility measurements. The application of oscillatory forces in a transitional region near the order-disorder transition results in robust bulk vortex lattice configurations with an intermediate degree of disorder. These dynamically originated configurations correlate with intermediate pinning responses previously observed, resolving a long-standing debate regarding the origin of such responses. PMID:26296127

  3. Dynamic response of trapped ultracold bosons on optical lattices

    SciTech Connect

    Batrouni, G.G.; Assaad, F.F.; Scalettar, R.T.; Denteneer, P.J.H.

    2005-09-15

    We study the dynamic response of ultracold bosons trapped in one-dimensional optical lattices using Quantum Monte Carlo simulations of the boson Hubbard model with a confining potential. The dynamic structure factor reveals the inhomogeneous nature of the low temperature state, which contains coexisting Mott insulator and superfluid regions. We present new evidence for local quantum criticality and discuss implications for the experimental excitation spectrum of {sup 87}Rb atoms confined in one dimension.

  4. Phase transition of anisotropic frustrated Heisenberg model on the square lattice.

    PubMed

    Hu, Ai-Yuan; Wang, Huai-Yu

    2016-01-01

    We have investigated the J_{1}-J_{2} Heisenberg model with exchange anisotropy on a square lattice and focused on possible AF1-AF2 phase transition below the Néel point and its dependence on the exchange anisotropy, where AF1 and AF2 represent Néel state and collinear state, respectively. We use the double-time Green's-function method and adopt the random-phase approximation. The less the exchange anisotropy, the stronger the quantum fluctuation of the system will be. Both the Néel state and collinear state can exist and have the same Néel temperature for arbitrary anisotropy and spin quantum number S when J_{2}/J_{1}=0.5. Under such parameters, the calculated free energies show that there may occur a first-order phase transition between the Néel state and collinear state for an arbitrary S when anisotropy is not strong. PMID:26871025

  5. Lattice-dynamical calculations for tetracene and pentacene

    NASA Astrophysics Data System (ADS)

    Filippini, Giuseppe; Gramaccioli, Carlo Maria

    1984-01-01

    Lattice-dynamical, calculations for evidently non-rigid molecules of aromatic hydrocarbons have been carried out on tetracene and pentacene. In these substances, "out-of plane" vibrations mix extensively with lattice vibrations, and significant differences can be noted between results from a "rigid-body" and a "non-rigid" treatment. For tetracene crystals, whose Raman spectral data are given in the literature, the agreement with experiment is satisfactory. This confirms the validity of such procedures for interpreting and/or predicting spectroscopic behaviour, starting from empirical atom—atom potentials and valence force fields.

  6. Lattice dynamics of femtosecond laser-excited antimony

    NASA Astrophysics Data System (ADS)

    Abdel-Fattah, Mahmoud Hanafy; Bugayev, Aleksey; Elsayed-Ali, Hani E.

    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.

  7. Anisotropic transport and optical spectroscopy study on antiferromagnetic triangular lattice EuCd2As2 : An interplay between magnetism and charge transport properties

    NASA Astrophysics Data System (ADS)

    Wang, H. P.; Wu, D. S.; Shi, Y. G.; Wang, N. L.

    2016-07-01

    We present anisotropic transport and optical spectroscopy studies on EuCd2As2 . The measurements reveal that EuCd2As2 is a low carrier density semimetal with moderate anisotropic resistivity ratio. The charge carriers experience very strong scattering from Eu magnetic moments, resulting in a Kondo-like increase of resistivity at low temperature. Below the antiferromagnetic transition temperature at TN=9.5 K, the resistivity drops sharply due to the reduced scattering from the ordered Eu moments. Nevertheless, the anisotropic ratio of ρc/ρa b keeps increasing, suggesting that the antiferromagnetic coupling is along the c axis. The optical spectroscopy measurement further reveals, besides an overdamped reflectance plasma edge at low energy, a strong coupling between phonon and electronic continuum. Our study suggests that EuCd2As2 is a promising candidate displaying intriguing interplay among charge, magnetism, and the underlying crystal lattice.

  8. Uniaxial-pressure control of geometrical spin frustration in an Ising antiferromagnet CoNb2O6 via anisotropic deformation of the isosceles lattice

    NASA Astrophysics Data System (ADS)

    Kobayashi, S.; Hosaka, S.; Tamatsukuri, H.; Nakajima, T.; Mitsuda, S.; Prokeš, K.; Kiefer, K.

    2014-08-01

    We report neutron diffraction measurement results for an Ising antiferromagnet CoNb2O6 under uniaxial pressure along the geometrically frustrated isosceles-triangular-lattice direction. We find that an onset incommensurate wave number at the Néel temperature increases with pressure from 0.378 to 0.411 at 400 MPa. The observations suggest that the anisotropic deformation of the lattice by the uniaxial pressure significantly modifies the spin frustration, leading to an increase in the nearest-neighbor to next-nearest-neighbor interaction ratio from 1.33 to 1.81.

  9. In-plane uniaxial magnetic anisotropy induced by anisotropic strain relaxation in high lattice-mismatched Dy/Sc superlattices

    NASA Astrophysics Data System (ADS)

    Benito, L.; Ballesteros, C.; Ward, R. C. C.

    2014-04-01

    We report on the magnetic and structural characterization of high lattice-mismatched [Dy2nm/SctSc] superlattices, with variable Sc thickness tSc= 2-6 nm. We find that the characteristic in-plane effective hexagonal magnetic anisotropy K66,ef reverses sign and undergoes a dramatic reduction, attaining values of ≈13-24 kJm-3, when compared to K66=-0.76 MJm-3 in bulk Dy. As a result, the basal plane magnetic anisotropy is dominated by a uniaxial magnetic anisotropy (UMA) unfound in bulk Dy, which amounts to ≈175-142 kJm-3. We attribute the large downsizing in K66,ef to the compression epitaxial strain, which generates a competing sixfold magnetoelastic (MEL) contribution to the magnetocrystalline (strain-free) magnetic anisotropy. Our study proves that the in-plane UMA is caused by the coupling between a giant symmetry-breaking MEL constant Mγ ,22≈1 GPa and a morphic orthorhombiclike strain ɛγ ,1≈10-4, whose origin resides on the arising of an in-plane anisotropic strain relaxation process of the pseudoepitaxial registry between the nonmagnetic bottom layers in the superstructure. This investigation shows a broader perspective on the crucial role played by epitaxial strains at engineering the magnetic anisotropy in multilayers.

  10. Dynamical phase interferometry of cold atoms in optical lattices

    SciTech Connect

    London, Uri; Gat, Omri

    2011-12-15

    We study the propagation of cold-atom wave packets in an interferometer with a Mach-Zehnder topology based on the dynamical phase of Bloch oscillation in a weakly forced optical lattice with a narrow potential barrier that functions as a cold-atom wave-packet splitter. We calculate analytically the atomic wave function, and show that the expected number of atoms in the two outputs of the interferometer oscillates rapidly as a function of the angle between the potential barrier and the forcing direction with period proportional to the external potential difference across a lattice spacing divided by the lattice band energy scale. The interferometer can be used as a high-precision force probe whose principle of operation is different from current interferometers based on the overall position of Bloch oscillating wave packets.

  11. Dynamical thermal conductivity of the spin Lieb lattice

    NASA Astrophysics Data System (ADS)

    Yarmohammadi, Mohsen

    2016-05-01

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

  12. Topological phases of lattice bosons with a dynamical gauge field

    NASA Astrophysics Data System (ADS)

    Raventós, David; Graß, Tobias; Juliá-Díaz, Bruno; Santos, Luis; Lewenstein, Maciej

    2016-03-01

    Optical lattices with a complex-valued tunneling term have become a standard way of studying gauge-field physics with cold atoms. If the complex phase of the tunneling is made density dependent, such a system features even a self-interacting or dynamical magnetic field. In this paper we study the scenario of a few bosons in either a static or a dynamical gauge field by means of exact diagonalization. The topological structures are identified computing their Chern number. Upon decreasing the atom-atom contact interaction, the effect of the dynamical gauge field is enhanced, giving rise to a phase transition between two topologically nontrivial phases.

  13. Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics

    NASA Astrophysics Data System (ADS)

    Brinkmann, Levin U. L.; Hub, Jochen S.

    2015-09-01

    Time-resolved wide-angle X-ray scattering (TR-WAXS) is an emerging experimental technique used to track chemical reactions and conformational transitions of proteins in real time. Thanks to increased time resolution of the method, anisotropic TR-WAXS patterns were recently reported, which contain more structural information than isotropic patterns. So far, however, no method has been available to compute anisotropic WAXS patterns of biomolecules, thus limiting the structural interpretation. Here, we present a method to compute anisotropic TR-WAXS patterns from molecular dynamics simulations. The calculations accurately account for scattering of the hydration layer and for thermal fluctuations. For many photo-excitable proteins, given a low intensity of the excitation laser, the anisotropic pattern is described by two independent components: (i) an isotropic component, corresponding to common isotropic WAXS experiments and (ii) an anisotropic component depending on the orientation of the excitation dipole of the solute. We present a set of relations for the calculation of these two components from experimental scattering patterns. Notably, the isotropic component is not obtained by a uniform azimuthal average on the detector. The calculations are illustrated and validated by computing anisotropic WAXS patterns of a spheroidal protein model and of photoactive yellow protein. Effects due to saturated excitation at high intensities of the excitation laser are discussed, including opportunities to extract additional structural information by modulating the laser intensity.

  14. Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics.

    PubMed

    Brinkmann, Levin U L; Hub, Jochen S

    2015-09-14

    Time-resolved wide-angle X-ray scattering (TR-WAXS) is an emerging experimental technique used to track chemical reactions and conformational transitions of proteins in real time. Thanks to increased time resolution of the method, anisotropic TR-WAXS patterns were recently reported, which contain more structural information than isotropic patterns. So far, however, no method has been available to compute anisotropic WAXS patterns of biomolecules, thus limiting the structural interpretation. Here, we present a method to compute anisotropic TR-WAXS patterns from molecular dynamics simulations. The calculations accurately account for scattering of the hydration layer and for thermal fluctuations. For many photo-excitable proteins, given a low intensity of the excitation laser, the anisotropic pattern is described by two independent components: (i) an isotropic component, corresponding to common isotropic WAXS experiments and (ii) an anisotropic component depending on the orientation of the excitation dipole of the solute. We present a set of relations for the calculation of these two components from experimental scattering patterns. Notably, the isotropic component is not obtained by a uniform azimuthal average on the detector. The calculations are illustrated and validated by computing anisotropic WAXS patterns of a spheroidal protein model and of photoactive yellow protein. Effects due to saturated excitation at high intensities of the excitation laser are discussed, including opportunities to extract additional structural information by modulating the laser intensity. PMID:26374019

  15. Evolution, Interaction, and Intrinsic Properties of Dislocations in Intermetallics: Anisotropic 3D Dislocation Dynamics Approach

    SciTech Connect

    Qian Chen

    2008-08-18

    The generation, motion, and interaction of dislocations play key roles during the plastic deformation process of crystalline solids. 3D Dislocation Dynamics has been employed as a mesoscale simulation algorithm to investigate the collective and cooperative behavior of dislocations. Most current research on 3D Dislocation Dynamics is based on the solutions available in the framework of classical isotropic elasticity. However, due to some degree of elastic anisotropy in almost all crystalline solids, it is very necessary to extend 3D Dislocation Dynamics into anisotropic elasticity. In this study, first, the details of efficient and accurate incorporation of the fully anisotropic elasticity into 3D discrete Dislocation Dynamics by numerically evaluating the derivatives of Green's functions are described. Then the intrinsic properties of perfect dislocations, including their stability, their core properties and disassociation characteristics, in newly discovered rare earth-based intermetallics and in conventional intermetallics are investigated, within the framework of fully anisotropic elasticity supplemented with the atomistic information obtained from the ab initio calculations. Moreover, the evolution and interaction of dislocations in these intermetallics as well as the role of solute segregation are presented by utilizing fully anisotropic 3D dislocation dynamics. The results from this work clearly indicate the role and the importance of elastic anisotropy on the evolution of dislocation microstructures, the overall ductility and the hardening behavior in these systems.

  16. Exact dynamics of finite Glauber-Fock photonic lattices

    SciTech Connect

    Rodriguez-Lara, B. M.

    2011-11-15

    The dynamics of Glauber-Fock lattice of size N is given through exact diagonalization of the corresponding Hamiltonian; the spectra {l_brace}{lambda}{sub k}{r_brace} is given as the roots of the Nth Hermite polynomial, H{sub N}({lambda}{sub k}/{radical}(2))=0, and the eigenstates are given in terms of Hermite polynomials evaluated at these roots. The exact dynamics is used to study coherent phenomena in discrete lattices. Due to the symmetry and spacing of the eigenvalues {l_brace}{lambda}{sub k}{r_brace}, oscillatory behavior is predicted with highly localized spectra, that is, near complete revivals of the photon number and partial recovery of the initial state at given waveguides.

  17. Thermal expansion of noble metals using improved lattice dynamical model

    NASA Astrophysics Data System (ADS)

    Kumar, Priyank; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

    2013-06-01

    Isothermal bulk modulus and volume thermal expansion for noble metals have been studied on the basis of improved lattice dynamical model proposed by Pandya et al [Physica B 307, 138-149 (2001)]. The present study shows that for all three noble metals the approach gives satisfactory results, when they are compared with experimental findings. The present study thus confirms the use of improved model to study anharmonic property, and can be extended to study temperature dependent properties in high temperature range.

  18. Lattice dynamics of superconducting zirconium and hafnium nitride halides

    NASA Astrophysics Data System (ADS)

    Cros, A.; Cantarero, A.; Beltrán-Porter, D.; Oró-Solé, J.; Fuertes, A.

    2003-03-01

    We have performed a study of the Raman active modes of β-HfNCl, β-ZrNCl, and β-ZrNBr and Na-doped β-HfNCl in various scattering configurations. The experimental values are compared with a lattice dynamical calculation and assigned to definite atomic motions. The variation of the atomic force constants are analyzed as a function of the bond length, relating their relative strength with the atomic characteristics of the compound.

  19. Lattice dynamics of LuPO{sub 4}

    SciTech Connect

    Nipko, J.C. |; Loong, C.-K.; Loewenhaupt, M.; Reichardt, W.; Braden, M.; Boatner, L.A.

    1996-06-01

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

  20. Non-linear dynamic analysis of anisotropic cylindrical shells

    SciTech Connect

    Lakis, A.A.; Selmane, A.; Toledano, A.

    1996-12-01

    A theory to predict the influence of geometric non-linearities on the natural frequencies of an empty anisotropic cylindrical shell is presented in this paper. It is a hybrid of finite element and classical thin shell theories. Sanders-Koiter non-linear and strain-displacement relations are used. Displacement functions are evaluated using linearized equations of motion. Modal coefficients are then obtained for these displacement functions. Expressions for the mass, linear and non-linear stiffness matrices are derived through the finite element method. The uncoupled equations are solved with the help of elliptic functions. The period and frequency variations are first determined as a function of shell amplitudes and then compared with the results in the literature.

  1. Dynamics of Bloch oscillations in disordered lattice potentials

    SciTech Connect

    Schulte, T. |; Drenkelforth, S.; Buening, G. Kleine; Ertmer, W.; Arlt, J.; Lewenstein, M. |; Santos, L.

    2008-02-15

    We present a detailed analysis of the dynamics of Bloch oscillations of Bose-Einstein condensates in disordered lattice potentials. Due to the disorder and the interparticle interactions these oscillations undergo a dephasing, reflected in a damping of the center of mass oscillations, which should be observable under realistic experimental conditions. The interplay between interactions and disorder is far from trivial, ranging from an interaction-enhanced damping due to modulational instability for strong interactions, to an interaction-reduced damping due to a dynamical screening of the disorder potential.

  2. Lattice gas simulations of dynamical geometry in two dimensions

    NASA Astrophysics Data System (ADS)

    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.PRLTAO0031-9007 56, 1505 (1986)]10.1103/PhysRevLett.56.1505 and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]10.1098/rsta.2001.0933. 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 t1/3 , in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations.

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

    PubMed

    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. PMID:21230410

  4. Non-equilibrium dynamics of ultracold atoms in optical lattices

    NASA Astrophysics Data System (ADS)

    Chen, David

    This thesis describes experiments focused on investigating out-of-equilibrium phenomena in the Bose-Hubbard Model and exploring novel cooling techniques for ultracold gases in optical lattices. In the first experiment, we study quenches across the Mott-insulator-to-superfluid quantum phase transition in the 3D Bose-Hubbard Model. The quench is accomplished by continuously tuning the ratio of the Hubbard energies. We observe that the degree of excitation is proportional to the fraction of atoms that cross the phase boundary, and that the amount of excitations and energy produced during the quench have a power-law dependence on the quench rate. These phenomena suggest an excitation process analogous to the mechanism for defect generation in non-equilibrium classical phase transitions. This experiment constitutes the first observation of the Kibble-Zurek mechanism in a quantum quench. We have reported our findings in Ref. [1]. In a second experiment, published in Ref. [2], we investigate dissipation as a method for cooling a strongly interacting gas. We introduce dissipation via a bosonic reservoir to a strongly interacting bosonic gas in the Mott-insulator regime of a 3D spin-dependent optical lattice. The lattice atoms are excited to a higher energy band using laser-induced Bragg transitions. A weakly interacting superfluid comprised of atoms in a state that does not experience the lattice potential acts as a dissipative bath that interacts with the lattice atoms through collisions. We measure the resulting bath-induced decay using the atomic quasimomentum distribution, and we compare the decay rate with predictions from a weakly interacting model with no free parameters. A competing intrinsic decay mechanism arising from collisions between lattice atoms is also investigated. The presence of intrinsic decay can not be accommodated within a non-interacting framework and signals that strong interactions may play a central role in the lattice-atom dynamics. The

  5. Lattice dynamics in the FeSb[subscript 3] skutterudite

    SciTech Connect

    Moechel, A.; Sergueev, I.; Nguyen, N.; Long, Gary J.; Grandjean, Fernande; Johnson, D.C.; Hermann, R.P.

    2011-11-17

    Thin films of FeSb{sub 3} were characterized by electronic transport, magnetometry, x-ray diffraction, {sup 57}Fe and {sup 121}Sb nuclear inelastic scattering, and {sup 57}Fe Moessbauer spectroscopy. Resistivity and magnetometry measurements reveal semiconducting behavior with a 16.3(4) meV band gap and an effective paramagnetic moment of 0.57(6) {mu}B, respectively. A systematic comparison of the lattice dynamics with CoSb{sub 3} and EuFe{sub 4}Sb{sub 12} reveals that the Fe{sub 4}Sb{sub 12} framework is softer than the Co{sub 4}Sb{sub 12} framework, and that the observed softening and the associated lowering of the lattice thermal conductivity in the RFe{sub 4}Sb{sub 12} filled skutterudites are not only related to the filler but also to the Fe{sub 4}Sb{sub 12} framework.

  6. Dynamical properties of ultracold bosons in an optical lattice

    SciTech Connect

    Huber, S. D.; Blatter, G.; Altman, E.; Buechler, H. P.

    2007-02-15

    We study the excitation spectrum of strongly correlated lattice bosons for the Mott-insulating phase and for the superfluid phase close to localization. Within a Schwinger-boson mean-field approach we find two gapped modes in the Mott insulator and the combination of a sound mode (Goldstone) and a gapped (Higgs) mode in the superfluid. To make our findings comparable with experimental results, we calculate the dynamic structure factor as well as the linear response to the optical lattice modulation introduced by Stoeferle et al. [Phys. Rev. Lett. 92, 130403 (2004)]. We find that the puzzling finite frequency absorption observed in the superfluid phase could be explained via the excitation of the gapped (Higgs) mode. We check the consistency of our results with an adapted f-sum rule and propose an extension of the experimental technique by Stoeferle et al. to further verify our findings.

  7. Dynamics of fermions in an amplitude-modulated lattice

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  8. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles

    NASA Astrophysics Data System (ADS)

    Ilie, Ioana M.; Briels, Wim J.; den Otter, Wouter K.

    2015-03-01

    Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed.

  9. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles.

    PubMed

    Ilie, Ioana M; Briels, Wim J; den Otter, Wouter K

    2015-03-21

    Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed. PMID:25796227

  10. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles

    SciTech Connect

    Ilie, Ioana M.; Briels, Wim J.; Otter, Wouter K. den

    2015-03-21

    Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed.

  11. Short-time dynamics of isotropic and anisotropic Bak-Sneppen model: extensive simulation results

    NASA Astrophysics Data System (ADS)

    Tirnakli, Ugur; Lyra, Marcelo L.

    2004-12-01

    In this work, the short-time dynamics of the isotropic and anisotropic versions of the Bak-Sneppen (BS) model has been investigated using the standard damage spreading technique. Since the system sizes attained in our simulations are larger than the ones employed in previous studies, our results for the dynamic scaling exponents are expected to be more accurate than the results of the existing literature. The obtained scaling exponents of both versions of the BS model are found to be greater than the ones given in previous works. These findings are in agreement with the recent claim of Cafiero et al. (Eur. Phys. J. B7 (1999) 505). Moreover, it is found that the short-time dynamics of the anisotropic model is only slightly affected by finite-size effects and the reported estimate of α≃0.53 can be considered as a good estimate of the true exponent in the thermodynamic limit.

  12. Dynamics and hysteresis in square lattice artificial spin ice

    NASA Astrophysics Data System (ADS)

    Wysin, G. M.; Moura-Melo, W. A.; Mól, L. A. S.; Pereira, A. R.

    2013-04-01

    Dynamical effects under geometrical frustration are considered in a model for artificial spin ice on a square lattice in two dimensions. Each island of the spin ice has a three-component Heisenberg-like dipole moment subject to shape anisotropies that influence its direction. The model has real dynamics, including rotation of the magnetic degrees of freedom, going beyond the Ising-type models of spin ice. The dynamics is studied using a Langevin equation solved via a second-order Heun algorithm. Thermodynamic properties such as the specific heat are presented for different couplings. A peak in specific heat is related to a type of melting-like phase transition present in the model. Hysteresis in an applied magnetic field is calculated for model parameters where the system is able to reach thermodynamic equilibrium.

  13. Relaxation Dynamics Of Bose-Fermi Doublons In Optical Lattices

    NASA Astrophysics Data System (ADS)

    Safavi-Naini, Arghavan; Gärttner, Martin; Schachenmayer, Johannes; Wall, Michael L.; Covey, Jacob P.; Moses, Steven A.; Miecnikowski, Matthew T.; Fu, Zhengkun; Rey, Ana Maria; Jin, Deborah S.; Ye, Jun

    2016-05-01

    Motivated by a recent experiment at JILA we investigate the out-of-equilibrium dynamics of a dilute Fermi-Bose mixture, starting from a well-defined initial state, where each lattice site is either empty or occupied by a Bose-Fermi doublon. Utilizing analytical techniques and numerical simulations using the t-DRMG method, we identify the leading relaxation mechanisms of the doublons. At short times strong interactions tend to hold the doublons together, as previously reported in similar type of experiments made with identical bosons or two component fermions. Since the fermions feel a much shallower lattice than the bosons, the bosons can be visualized as random localization centers for the fermions. However, at longer times the boson tunneling cannot be ignored and additional decay channels unique to Bose-Fermi mixtures become relevant. While cluster expansion allows us to characterize the short time dynamics for dilute arrays, the long time relaxation dynamics at higher densities is strongly correlated. In this regime exact numerical techniques are employed. JILA-NSF-PFC-1125844, NSF-PIF-1211914, ARO, AFOSR, AFOSR-MURI.

  14. Dynamics of Hubbard-Band Quasiparticles in Disordered Optical Lattices

    NASA Astrophysics Data System (ADS)

    Scarola, Vito; Demarco, Brian

    Recent experiments use transport of degenerate Fermi gases in optical lattices (Kondov et al. Phys. Rev. Lett. 114, 083002 (2015) to probe the interplay of disorder and strong interactions. These experiments find evidence for an intriguing insulating phase where quantum diffusion is completely suppressed by strong disorder. Quantitative interpretation of these experiments remains an open problem that requires inclusion of non-zero entropy, strong interaction, and trapping in an Anderson-Hubbard model. We construct a theory of dynamics of Hubbard-band quasiparticles tailored to trapped optical lattice experiments. We compare the theory directly with center-of-mass transport experiments of Kondov et al. with no fitting parameters. The close agreement between theory and experiments shows that the suppression of transport is only partly due to finite entropy effects. We argue that the complete suppression of transport is consistent with short-time, finite size precursors of Anderson localization of Hubbard-band quasiparticles. The combination of our theoretical framework and optical lattice experiments offers an important platform for studying localization in isolated many-body quantum systems. V.W.S. acknowledges support from AFOSR under Grant FA9550-11-1-0313.

  15. Diverse lattice dynamics in ternary Cu-Sb-Se compounds

    PubMed Central

    Qiu, Wujie; Wu, Lihua; Ke, Xuezhi; Yang, Jihui; Zhang, Wenqing

    2015-01-01

    Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu3SbSe4 and CuSbSe2, the chemical bond strength is nearly equally distributed in crystalline bulk, and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu3SbSe3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings. PMID:26328765

  16. Diverse lattice dynamics in ternary Cu-Sb-Se compounds

    NASA Astrophysics Data System (ADS)

    Qiu, Wujie; Wu, Lihua; Ke, Xuezhi; Yang, Jihui; Zhang, Wenqing

    2015-09-01

    Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu3SbSe4 and CuSbSe2, the chemical bond strength is nearly equally distributed in crystalline bulk, and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu3SbSe3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings.

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

    NASA Astrophysics Data System (ADS)

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

    2014-02-01

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

  18. Lattice dynamics of neodymium: Influence of 4 f electron correlations

    NASA Astrophysics Data System (ADS)

    Waller, O.; Piekarz, P.; Bosak, A.; Jochym, P. T.; Ibrahimkutty, S.; Seiler, A.; Krisch, M.; Baumbach, T.; Parlinski, K.; Stankov, S.

    2016-07-01

    Incorporation of strong electron correlations into the density functional theory (DFT) for the electronic structure calculations of light lanthanides leads to a modification of interatomic forces and consequently the lattice dynamics. Using first-principles theory we demonstrate the substantial influence of the 4 f electron correlations on the phonon dispersion relations of Nd. The calculations are verified by an inelastic x-ray scattering experiment performed on a single-crystalline Nd(0001) film. We show that very good agreement between the calculated and measured data is achieved when electron-electron interactions are treated by the DFT +U approach.

  19. Lattice dynamics in copper indium diselenide by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Derollez, P.; Fouret, R.; Laamyem, A.; Hennion, B.; Gonzalez, J.

    1999-05-01

    The phonon dispersion curves along the [100] and [001] directions of CuInSe2 have been measured by inelastic neutron scattering. The neutron measurements reveal the uncertainty of optical measurements because of the large absorption of this material. The lattice dynamics is analysed with a rigid ion model: Born-von Karman short range interactions associated with long range electrostatic forces. The calculated dispersion curves are in good agreement with the experiment. The atomic displacements associated with each vibrational mode are used to discuss the optical phonons. The obtained results provide a strong experimental basis from which we can validate the ab initio methods.

  20. Nonequilibrium dynamics in lattice ecosystems: Chaotic stability and dissipative structures

    NASA Astrophysics Data System (ADS)

    Solé, Ricard V.; Bascompte, Jordi; Valls, Joaquim

    1992-07-01

    A generalized coupled map lattice (CML) model of ecosystem dynamics is presented. We consider the spatiotemporal behavior of a prey-predator map, a model of host-parasitoid interactions, and two-species competition. The latter model can show phase separation of domains (Turing-like structures) even when chaos is present. We also use this CML model to explore the time evolution and structural properties of ecological networks built with a set of N competing species. The May-Wigner criterion is applied as a measure of stability, and some regularities in the stable networks observed are discussed.

  1. Dynamical polarizability of the 2D pseudospin-1 dice lattice

    NASA Astrophysics Data System (ADS)

    Malcolm, John; Nicol, Elisabeth

    The two-dimensional dice lattice is composed of three triangular sublattices whose low-energy excitation spectrum consists of Dirac-Weyl fermions with pseudospin-1. The energy dispersion has two Dirac cones, like the pseudospin-1/2 two-triangular-sublattice graphene, with an additional third band exactly at zero energy. We present theoretical results for the electronic dynamical polarization function in the material. This is a fundamental entity in many-body physics, renormalizing the Coulomb interaction through the dielectric function. From the polarization function we also obtain the Lindhard function, the plasmon branch, and can discuss other screening effects. These are constrasted with those of graphene.

  2. X-ray Birefringence Imaging of Materials with Anisotropic Molecular Dynamics.

    PubMed

    Palmer, Benjamin A; Edwards-Gau, Gregory R; Kariuki, Benson M; Harris, Kenneth D M; Dolbnya, Igor P; Collins, Stephen P; Sutter, John P

    2015-02-01

    The X-ray birefringence imaging (XBI) technique, reported very recently, is a sensitive tool for spatially resolved mapping of the local orientational properties of anisotropic materials. In this paper, we report the first XBI measurements on materials that undergo anisotropic molecular dynamics. Using incident linearly polarized X-rays with energy close to the Br K-edge, the X-ray birefringence is dictated by the orientational properties of the C-Br bonds in the material. We focus on two materials (urea inclusion compounds containing 1,8-dibromooctane and 1,10-dibromodecane guest molecules) for which the reorientational dynamics of the brominated guest molecules (and hence the reorientational dynamics of the C-Br bonds) are already well characterized by other experimental techniques. The XBI results demonstrate clearly that, for the anisotropic molecular dynamics in these materials, the effective X-ray optic axis for the X-ray birefringence phenomenon is the time-averaged resultant of the orientational distribution of the C-Br bonds. PMID:26261979

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

    PubMed

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

    2016-01-01

    Molecular dynamics simulations of crystals can enlighten interpretation of experimental X-ray crystallography data and elucidate structural dynamics and heterogeneity in biomolecular crystals. Furthermore, because of the direct comparison against experimental data, they can inform assessment of molecular dynamics methods and force fields. We present microsecond scale results for triclinic hen egg-white lysozyme in a supercell consisting of 12 independent unit cells using four contemporary force fields (Amber ff99SB, ff14ipq, ff14SB, and CHARMM 36) in crystalline and solvated states (for ff14SB only). We find the crystal simulations consistent across multiple runs of the same force field and robust to various solvent equilibration schemes. However, convergence is slow compared with solvent simulations. All the tested force fields reproduce experimental structural and dynamic properties well, but Amber ff14SB maintains structure and reproduces fluctuations closest to the experimental model: its average backbone structure differs from the deposited structure by 0.37Å; by contrast, the average backbone structure in solution differs from the deposited by 0.65Å. All the simulations are affected by a small progressive deterioration of the crystal lattice, presumably due to imperfect modeling of hydrogen bonding and other crystal contact interactions; this artifact is smallest in ff14SB, with average lattice positions deviating by 0.20Å from ideal. Side-chain disorder is surprisingly low with fewer than 30% of the nonglycine or alanine residues exhibiting significantly populated alternate rotamers. Our results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics. PMID:26013419

  4. Dynamic tuning of lattice plasmon lasers with long coherence characteristics

    NASA Astrophysics Data System (ADS)

    Hoang, Thang; Yang, Ankun; Schatz, George; Odom, Teri; Mikkelsen, Maiken

    Here, we experimentally demonstrate dynamic tuning of an optically-pumped lattice plasmon laser based on arrays of gold nanoparticles and liquid gain materials [A. Yang, T.B. Hoang et al., Nature Communications 6, 6939 (2015)]. The structure consists of an array of 120 nm diameter gold disks with a height of 50 nm and 600 nm spacing. A liquid gain material composed of IR-140 dye molecules dissolved in a variety of organic solvents is placed on top of the disks and held in place by a thin glass coverslip. At a lasing wavelength of 860 nm, time-resolved measurements show a dramatic reduction of the decay time from 1 ns to less than 20 ps when the optical excitation power density increases from below to above the lasing threshold, indicating the transition from spontaneous to stimulated emission. By changing the dielectric environment surrounding the gold disks in real time, the lasing wavelength can be dynamically tuned over a 55 nm range. Finally, we will discuss recent experiments where we probe both the temporal and spatial coherence properties of the lattice plasmon laser. This advance of tunable plasmon lasers offer prospects to enhance and detect weak physical and chemical processes on the nanoscale in real time.

  5. Lattice dynamics of crystals having R2MX6 structure

    NASA Astrophysics Data System (ADS)

    Torres, D. I.; Freire, J. D.; Katiyar, R. S.

    1997-10-01

    The theory of lattice dynamics in the harmonic approximation using a rigid-ion model due to Born and Huang [Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954)], is applied to ionic crystals of the R2MX6 type with antifluorite structure namely, K2SnCl6, K2PtBr6, Cs2SnBr6, and Rb2SnBr6 in the cubic phase. The model expresses the potential energy as the sum of long-range Coulomb interactions and repulsive short-range interactions between ions in the primitive cell. A function of axially symmetric type is used to approximate the short-range part, and the number of force constant parameters were reduced utilizing stability conditions in the manner described by Katiyar [J. Phys. C 3, 1087 (1970)]. The remaining constants were determined by a nonlinear least-squares analysis of some experimental frequencies at the critical point Γ. The long-range contributions were calculated using the Ewald transformation as described by Cowley [Acta Crystallogr. 15, 687 (1962)]. Phonon frequencies and the normal modes of vibrations at the zone center were obtained; of particular interest is the resulting lowest librational frequency for each crystal. We obtained excellent agreement between the calculated and the observed frequencies. The resulting effective charge parameters indicated that these crystals are partially ionic. In general, the results offered a better vision of the structural phase transition mechanism involving the rotational mode T1g.

  6. Quenched dynamics of superconducting Dirac fermions on honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Lu, Ming; Xie, X. C.; X. C. Xie's group Team

    We study the BCS paring dynamics for the superconducting Dirac fermions on honeycomb lattice after a sudden quench of pairing strength. We observe two distinct phases, one is the synchronized phase with undamped oscillations of paring amplitude; the other phase has the paring amplitude oscillates from positive to negative. The exact phase transition point is given by investigating the integrability of the system. Different from the previous work on normal superconducting fermions, which has three distinct phases, our results shows the absence of the Landau damped phase and over damped phase. Moreover, we present a linear analysis in the weakly quenched regime, showing that in a rather long time scale, the dynamics can be approximated as the periodic oscillation with 2Δ∞ angular frequency along with the logarithmic decay of the pairing amplitude, in contrast of the t - 1 / 2 decay for the normal fermions, namely the Landau damped phase. The presenter's advisor.

  7. Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe

    SciTech Connect

    Zhang, Yi; Ke, Xuezhi; Kent, Paul R; Chen, Changfeng; Yang, Jihui

    2011-01-01

    A recent report of highly unusual ferroelectric fluctuations in PbTe by E.S. Bozin et al. [ Science 330 1660 (2010)] raises fundamental questions about the nature of underlying lattice dynamics. We show by first-principles calculations that the reported results can be attributed to abnormally large-amplitude thermal vibrations that stem from a delicate competition of dual ionicity and covalency, which puts PbTe near ferroelectric instability. It produces anomalous properties such as partially localized low-frequency phonon modes, a soft transverse optical phonon mode, and a positive temperature coefficient for the band gap. These results account for experimental findings and resolve the underlying atomistic mechanisms, which have broad implications for materials near dynamic instabilities.

  8. Dynamical manipulation of electromagnetic polarization using anisotropic meta-mirror.

    PubMed

    Cui, Jianhua; Huang, Cheng; Pan, Wenbo; Pu, Mingbo; Guo, Yinghui; Luo, Xiangang

    2016-01-01

    Polarization control of electromagnetic wave is very important in many fields. Here, we propose an active meta-mirror to dynamically manipulate electromagnetic polarization state at a broad band. This meta-mirror is composed of a double-layered metallic pattern backed by a metallic flat plate, and the active elements of PIN diodes are integrated into the meta-atom to control the reflection phase difference between two orthogonal polarization modes. Through switching the operating state of the PIN diodes, the meta-mirror is expected to achieve three polarization states which are left-handed, right-handed circular polarizations and linear polarization, respectively. We fabricated this active meta-mirror and validated its polarization conversion performance by measurement. The linearly polarized incident wave can be dynamically converted to right-handed or left-handed circular polarization in the frequency range between 3.4 and 8.8 GHz with the average loss of 1 dB. Furthermore, it also can keep its initial linear polarization state. PMID:27469028

  9. Dynamical manipulation of electromagnetic polarization using anisotropic meta-mirror

    NASA Astrophysics Data System (ADS)

    Cui, Jianhua; Huang, Cheng; Pan, Wenbo; Pu, Mingbo; Guo, Yinghui; Luo, Xiangang

    2016-07-01

    Polarization control of electromagnetic wave is very important in many fields. Here, we propose an active meta-mirror to dynamically manipulate electromagnetic polarization state at a broad band. This meta-mirror is composed of a double-layered metallic pattern backed by a metallic flat plate, and the active elements of PIN diodes are integrated into the meta-atom to control the reflection phase difference between two orthogonal polarization modes. Through switching the operating state of the PIN diodes, the meta-mirror is expected to achieve three polarization states which are left-handed, right-handed circular polarizations and linear polarization, respectively. We fabricated this active meta-mirror and validated its polarization conversion performance by measurement. The linearly polarized incident wave can be dynamically converted to right-handed or left-handed circular polarization in the frequency range between 3.4 and 8.8 GHz with the average loss of 1 dB. Furthermore, it also can keep its initial linear polarization state.

  10. Dynamical manipulation of electromagnetic polarization using anisotropic meta-mirror

    PubMed Central

    Cui, Jianhua; Huang, Cheng; Pan, Wenbo; Pu, Mingbo; Guo, Yinghui; Luo, Xiangang

    2016-01-01

    Polarization control of electromagnetic wave is very important in many fields. Here, we propose an active meta-mirror to dynamically manipulate electromagnetic polarization state at a broad band. This meta-mirror is composed of a double-layered metallic pattern backed by a metallic flat plate, and the active elements of PIN diodes are integrated into the meta-atom to control the reflection phase difference between two orthogonal polarization modes. Through switching the operating state of the PIN diodes, the meta-mirror is expected to achieve three polarization states which are left-handed, right-handed circular polarizations and linear polarization, respectively. We fabricated this active meta-mirror and validated its polarization conversion performance by measurement. The linearly polarized incident wave can be dynamically converted to right-handed or left-handed circular polarization in the frequency range between 3.4 and 8.8 GHz with the average loss of 1 dB. Furthermore, it also can keep its initial linear polarization state. PMID:27469028

  11. A Lattice Model for Segmental Dynamics of Miscible Polymer Blends

    NASA Astrophysics Data System (ADS)

    Colby, Ralph H.

    2006-03-01

    Thermally-driven concentration fluctuations make local regions (at the scale of monomers) have a wide range of local compositions for weakly interacting miscible blends of long chain polymers. These fluctuations remain important hundreds of degrees from the critical temperature because the entropy (and hence free energy) of mixing is small in polymer mixtures. The connected nature of the chain biases the local composition distribution, making the range of effective compositions surrounding a given monomer extend from the self-composition to environments very rich in that type of monomer. These two polymer physics issues make blends of polymers vastly more interesting than mixtures of small molecules. Time-temperature superposition can fail and motions can persist far below the glass transition temperature of the blend; both of these results are enhanced as the glass transition contrast between the two components increases. A simple lattice model is used to describe the segmental dynamics of miscible polymer blends. Concentration fluctuations and chain connectivity effects are calculated at the scale of the Kuhn length, by considering a central monomer to be surrounded, out to the second shell of monomers, by 24 lattice sites. Including the central monomer, fraction 5/25 = 0.2 of the lattice sites are part of the central monomer's chain (the self-composition) and the other 20 sites are occupied stochastically, while preserving connectivity of all chains. The resulting concentration distributions are mapped onto segmental relaxation time distributions for each blend component using the composition dependence of the glass transition and dynamic scaling. The predicted distributions are compared with experimental dielectric data on miscible polymer blends using three methods: (1) A Debye (single exponential) relaxation of each composition predicts dielectric loss peaks for each blend component which are too narrow because the lattice model ignores density fluctuations

  12. Lattice gas simulation of oxygen ordering in YBa sub 2 Cu sub 3 O sub 6+x showing dynamical scaling

    SciTech Connect

    Poulsen, H.F.; Andersen, J.V.; Mouritsen, O.G. ); Andersen, N.H. ); Bohr, H. )

    1991-05-20

    This paper reports on a 2-dimensional anisotropic lattice model for the oxygen ordering in the high T{sub c} superconductor of the YBa{sub 2}Cu{sub 3}O{sub 7{minus}x} type shown to exhibit and ordering dynamics that obey algebraic growth laws which depend on whether it is an Ortho-I or Ortho-II phase. It is possible to relate this dynamical scaling behavior to a similar scaling in the experimentally observed temporal variation of the superconductivity transition temperature and hence suggesting a specific coupling between the coherence of oxygen order in the basal Cu-O planes and the superconducting state. Furthermore it is possible to explain the variation in the transition temperature with the oxygen density x by a phase mixing model of Ortho-II/Ortho-I domains and an assumption about the charge transfer between the basal and superconducting plane.

  13. Nonlinear dynamics and anisotropic structure of rotating sheared turbulence.

    PubMed

    Salhi, A; Jacobitz, F G; Schneider, K; Cambon, C

    2014-01-01

    Homogeneous turbulence in rotating shear flows is studied by means of pseudospectral direct numerical simulation and analytical spectral linear theory (SLT). The ratio of the Coriolis parameter to shear rate is varied over a wide range by changing the rotation strength, while a constant moderate shear rate is used to enable significant contributions to the nonlinear interscale energy transfer and to the nonlinear intercomponental redistribution terms. In the destabilized and neutral cases, in the sense of kinetic energy evolution, nonlinearity cannot saturate the growth of the largest scales. It permits the smallest scale to stabilize by a scale-by-scale quasibalance between the nonlinear energy transfer and the dissipation spectrum. In the stabilized cases, the role of rotation is mainly nonlinear, and interacting inertial waves can affect almost all scales as in purely rotating flows. In order to isolate the nonlinear effect of rotation, the two-dimensional manifold with vanishing spanwise wave number is revisited and both two-component spectra and single-point two-dimensional energy components exhibit an important effect of rotation, whereas the SLT as well as the purely two-dimensional nonlinear analysis are unaffected by rotation as stated by the Proudman theorem. The other two-dimensional manifold with vanishing streamwise wave number is analyzed with similar tools because it is essential for any shear flow. Finally, the spectral approach is used to disentangle, in an analytical way, the linear and nonlinear terms in the dynamical equations. PMID:24580333

  14. Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties

    DOE PAGESBeta

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

    2014-12-21

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

  15. Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties

    SciTech Connect

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

    2014-12-21

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

  16. Quench and Transport Dynamics in Disordered Atomic Hubbard Lattices

    NASA Astrophysics Data System (ADS)

    Demarco, Brian

    I will give an overview of our experiments using ultracold atom gases trapped in optical lattices to probe transport, dynamics, and relaxation in disordered Hubbard models. By introducing disorder to naturally clean optical lattices using focused optical speckle, we realize variants of the disordered Bose- and Fermi-Hubbard models. In these systems, the distribution of Hubbard parameters is fully known, and the ratio of characteristic energy scales is completely tunable. I will discuss two measurements. In the first, we observe localization via transport measurements in the metallic regime of the Fermi-Hubbard model. We observe three phenomena consistent with many-body localization: localization at non-zero temperature, localization across a range of temperatures, and interaction-induced delocalization. These measurements show agreement with a mean-field theory in a limited parameter regime. In a separate experiment using bosonic atoms, we measure excitations following a quantum quench of disorder. Via comparison to state-of-the-art quantum Monte Carlo calculations that capture all aspects of the experiments--including all the particles--we show that the onset of excitations corresponds to the superfluid-Bose-glass transition. I will discuss how this behavior is reminiscent of the quantum Kibble-Zurek effect. This work is funded by the NSF and ARO.

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

    PubMed

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

    2014-12-21

    Silicon has several advantages when compared to other thermoelectric materials, but until recently it was not used for thermoelectric applications due to its high thermal conductivity, 156 W K(-1) m(-1) at room temperature. Nanostructuration as means to decrease thermal transport through enhanced phonon scattering has been a subject of many studies. In this work we have evaluated the effects of nanostructuration on the lattice dynamics of bulk nanocrystalline doped silicon. The samples were prepared by gas phase synthesis, followed by current and pressure assisted sintering. The heat capacity, density of phonons states, and elastic constants were measured, which all reveal a significant, ≈25%, reduction in the speed of sound. The samples present a significantly decreased lattice thermal conductivity, ≈25 W K(-1) m(-1), which, combined with a very high carrier mobility, results in a dimensionless figure of merit with a competitive value that peaks at ZT≈ 0.57 at 973 °C. Due to its easily scalable and extremely low-cost production process, nanocrystalline Si prepared by gas phase synthesis followed by sintering could become the material of choice for high temperature thermoelectric generators. PMID:24848359

  18. Lattice Dynamics of the Rhenium and Technetium Dichalcogenides.

    PubMed

    Wolverson, Daniel; Hart, Lewis S

    2016-12-01

    The rhenium and technetium dichalcogenides are layered van der Waals semiconductors which show a large number of Raman-active zone-centre phonon modes as a result of their unusually large unit cells and deviation from hexagonal symmetry. They thus offer the possibility of introducing in-plane anisotropy into composite heterostructures based on van der Waals materials, and Raman spectroscopy is generally used to determine their in-plane orientation. We show that first-principles calculations give a good description of the lattice dynamics of this family of materials and thus predict the zone-centre phonon frequencies and Raman activities of TcS2. We consider the distribution of the phonon modes in frequency and their atomic displacements and give a unified understanding of the phonon frequencies and Raman spectra of ReS2, TcS2 and ReSe2 in terms of the scaling of Raman frequency with the chalcogen mass. PMID:27178055

  19. Lattice Dynamics of the Rhenium and Technetium Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Wolverson, Daniel; Hart, Lewis S.

    2016-05-01

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

  20. Dynamical Generation of Topological Magnetic Lattices for Ultracold Atoms.

    PubMed

    Yu, Jinlong; Xu, Zhi-Fang; Lü, Rong; You, Li

    2016-04-01

    We propose a scheme to dynamically synthesize a space-periodic effective magnetic field for neutral atoms by time-periodic magnetic field pulses. When atomic spin adiabatically follows the direction of the effective magnetic field, an adiabatic scalar potential together with a geometric vector potential emerges for the atomic center-of-mass motion, due to the Berry phase effect. While atoms hop between honeycomb lattice sites formed by the minima of the adiabatic potential, complex Peierls phase factors in the hopping coefficients are induced by the vector potential, and these phase factors facilitate a topological Chern insulator. With further tuning of external parameters, both a topological phase transition and topological flat bands can be achieved, highlighting realistic prospects for studying strongly correlated phenomena in this system. Our Letter presents an alternative pathway towards creating and manipulating topological states of ultracold atoms by magnetic fields. PMID:27104703

  1. Lattice dynamics of YVO4 at high pressures

    NASA Astrophysics Data System (ADS)

    Manjón, F. J.; Rodríguez-Hernández, P.; Muñoz, A.; Romero, A. H.; Errandonea, D.; Syassen, K.

    2010-02-01

    We report an experimental and theoretical lattice-dynamics study of yttrium orthovanadate (YVO4) up to 33 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the zircon phase are observed up to 7.5 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected, and Raman-active modes in the scheelite structure are observed up to 20 GPa, where a reversible second-order phase transition occurs. Our ab initio total-energy calculations support that the second-order phase transition in YVO4 is from the scheelite to the monoclinic M-fergusonite structure. The M-fergusonite structure remains up to 33 GPa and on pressure release the sample reverts back to the metastable scheelite phase. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the zircon, scheelite, and M-fergusonite phases are discussed.

  2. Dynamical Generation of Topological Magnetic Lattices for Ultracold Atoms

    NASA Astrophysics Data System (ADS)

    Yu, Jinlong; Xu, Zhi-Fang; Lü, Rong; You, Li

    2016-04-01

    We propose a scheme to dynamically synthesize a space-periodic effective magnetic field for neutral atoms by time-periodic magnetic field pulses. When atomic spin adiabatically follows the direction of the effective magnetic field, an adiabatic scalar potential together with a geometric vector potential emerges for the atomic center-of-mass motion, due to the Berry phase effect. While atoms hop between honeycomb lattice sites formed by the minima of the adiabatic potential, complex Peierls phase factors in the hopping coefficients are induced by the vector potential, and these phase factors facilitate a topological Chern insulator. With further tuning of external parameters, both a topological phase transition and topological flat bands can be achieved, highlighting realistic prospects for studying strongly correlated phenomena in this system. Our Letter presents an alternative pathway towards creating and manipulating topological states of ultracold atoms by magnetic fields.

  3. Dynamic behavior of multirobot systems using lattice gas automata

    NASA Astrophysics Data System (ADS)

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

    1999-07-01

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

  4. Lattice dynamics in elemental modulated Sb 2 Te 3 films: Lattice dynamics in elemental modulated Sb 2 Te 3 films

    DOE PAGESBeta

    Bessas, D.; Winkler, M.; Sergueev, I.; König, J. D.; Böttner, H.; Hermann, R. P.

    2015-09-03

    We investigate the crystallinity and the lattice dynamics in elemental modulated Sbinline imageTeinline image films microscopically using high energy synchrotron radiation diffraction combined with inline imageSb nuclear inelastic scattering. The correlation length is found to be finite but less than 100 . Moreover, the element specific density of phonon states is extracted. A comparison with the element specific density of phonon states in bulk Sbinline imageTeinline image confirms that the main features in the density of phonon states arise from the layered structure. The average speed of sound at inline image inline image, is almost the same compared to bulkmore » Sbinline imageTeinline image at inline image, inline image. Similarly, the change in the acoustic cut-off energy is within the experimental detection limit. Therefore, we suggest that the lattice thermal conductivity in elemental modulated Sbinline imageTeinline image films should not be significantly changed from its bulk value.« less

  5. Variational wave functions for the S =1/2 Heisenberg model on the anisotropic triangular lattice: Spin liquids and spiral orders

    NASA Astrophysics Data System (ADS)

    Ghorbani, Elaheh; Tocchio, Luca F.; Becca, Federico

    2016-02-01

    By using variational wave functions and quantum Monte Carlo techniques, we investigate the complete phase diagram of the Heisenberg model on the anisotropic triangular lattice, where two out of three bonds have superexchange couplings J and the third one has instead J'. This model interpolates between the square lattice and the isotropic triangular one, for J'/J ≤1 , and between the isotropic triangular lattice and a set of decoupled chains, for J /J'≤1 . We consider all the fully symmetric spin liquids that can be constructed with the fermionic projective-symmetry group classification (Zhou and Wen, arXiv:cond-mat/0210662) and we compare them with the spiral magnetic orders that can be accommodated on finite clusters. Our results show that, for J'/J ≤1 , the phase diagram is dominated by magnetic orderings, even though a spin-liquid state may be possible in a small parameter window, i.e., 0.7 ≲J'/J ≲0.8 . In contrast, for J /J'≤1 , a large spin-liquid region appears close to the limit of decoupled chains, i.e., for J /J'≲0.6 , while magnetically ordered phases with spiral order are stabilized close to the isotropic point.

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

    ERIC Educational Resources Information Center

    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…

  7. Anisotropic Lattice Deformation of InAs Self-Assembled Quantum Dots Embedded in GaNAs Strain Compensating Layers

    NASA Astrophysics Data System (ADS)

    Matsumura, N.; Muto, S.; Ganapathy, S.; Suemune, I.; Numata, K.; Yabuta, K.

    2006-01-01

    Lattice deformations of InAs self-assembled quantum dots, which were grown on (001)GaAs substrates and embedded in GaNAs strain compensating layers (SCLs), were examined with an ion-channeling method in Rutherford backscattering spectrometry. The channeling experiments demonstrated that the increase of the nitrogen concentrations in the GaNAs SCLs caused the indium lattice displacements along the [001] growth direction while those parallel to the (001) crystal plane were kept unchanged.

  8. Dynamic permeability of porous media by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Pazdniakou, A.; Adler, P. M.

    2013-12-01

    The lattice Boltzmann method (LBM) is applied to calculate the dynamic permeability K(ω) of porous media; an oscillating macroscopic pressure gradient is imposed in order to generate oscillating flows. The LBM simulation yields the time dependent seepage velocity of amplitude A and phase shift B which are used to calculate K(ω). The procedure is validated for plane Poiseuille flows where excellent agreement with the analytical solution is obtained. The limitations of the method are discussed. When the ratio between the kinematic viscosity and the characteristic size of the pores is high, the corresponding Knudsen number Kn is high and the numerical values of K(ω) are incorrect with a positive imaginary part; it is only when Kn is small enough that correct values are obtained. The influence of the time discretization of the oscillating body force is studied; simulation results are influenced by an insufficient discretization, i.e., it is necessary to avoid using too high frequencies. The influence of absolute errors in the seepage velocity amplitude δA and the phase shift δB on K(ω) shows that for high ω even small errors in B can cause drastic errors in ReK(ω). The dynamic permeability of reconstructed and real (sandstone) porous media is calculated for a large range of frequencies and the universal scaling behavior is verified. Very good correspondences with the theoretical predictions are observed.

  9. Finite-Temperature Entanglement Dynamics in an Anisotropic Two-Qubit Heisenberg Spin Chain

    NASA Astrophysics Data System (ADS)

    Chen, Tao; Shan, Chuanjia; Li, Jinxing; Liu, Tangkun; Huang, Yanxia; Li, Hong

    2010-07-01

    This paper investigates the entanglement dynamics of an anisotropic two-qubit Heisenberg spin chain in the presence of decoherence at finite temperature. The time evolution of the concurrence is studied for different initial Werner states. The influences of initial purity, finite temperature, spontaneous decay and Hamiltonian on the entanglement evolution are analyzed in detail. Our calculations show that the finite temperature restricts the evolution of the entanglement all the time when the Hamiltonian improves it and the spontaneous decay to the reservoirs can produce quantum entanglement with the anisotropy of spin-spin interaction. Finally, the steady-state concurrence which may remain non-zero for low temperature is also given.

  10. Dynamics of Anisotropic Bianchi Type-III Bulk Viscous String Model with Magnetic Field

    NASA Astrophysics Data System (ADS)

    Singh, M. K.; Ram, Shri

    2014-07-01

    In this paper, we discuss the dynamics of spatially homogeneous and anisotropic Bianchi type-III string cosmological model in presence of bulk viscous fluid and electromagnetic field. Exact solutions of Einstein's field equations are obtained by assuming (i) a special form of the deceleration parameter and (ii) the component of the shear scalar tensor is proportional to mean Hubble parameter. The source of magnetic field is due to an electric current produced along z-axis. The role of bulk viscosity and magnetic field in establishing string phase of universe is presented. The physical and kinematical features of solutions are also discussed in detail.

  11. Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study.

    PubMed

    Franco, Luís F M; Castier, Marcelo; Economou, Ioannis G

    2016-08-28

    Applying classical molecular dynamics simulations, we calculate the parallel self-diffusion coefficients of different fluids (methane, nitrogen, and carbon dioxide) confined between two {101̄4} calcite crystal planes. We have observed that the molecules close to the calcite surface diffuse differently in distinct directions. This anisotropic behavior of the self-diffusion coefficient is investigated for different temperatures and pore sizes. The ion arrangement in the calcite crystal and the strong interactions between the fluid particles and the calcite surface may explain the anisotropy in this transport property. PMID:27586936

  12. Complex photonic lattices embedded with tailored intrinsic defects by a dynamically reconfigurable single step interferometric approach

    SciTech Connect

    Xavier, Jolly Joseph, Joby

    2014-02-24

    We report sculptured diverse photonic lattices simultaneously embedded with intrinsic defects of tunable type, number, shape as well as position by a single-step dynamically reconfigurable fabrication approach based on a programmable phase spatial light modulator-assisted interference lithography. The presented results on controlled formation of intrinsic defects in periodic as well as transversely quasicrystallographic lattices, irrespective and independent of their designed lattice geometry, portray the flexibility and versatility of the approach. The defect-formation in photonic lattices is also experimentally analyzed. Further, we also demonstrate the feasibility of fabrication of such defects-embedded photonic lattices in a photoresist, aiming concrete integrated photonic applications.

  13. Lattice calculation of the magnetic moments of {delta} and {omega}{sup -} baryons with dynamical clover fermions

    SciTech Connect

    Aubin, C.; Orginos, K.; Pascalutsa, V.; Vanderhaeghen, M.

    2009-03-01

    We calculate the magnetic dipole moment of the {delta}(1232) and {omega}{sup -} baryons with 2+1 flavors of clover fermions on anisotropic lattices using a background magnetic field. This is the first dynamical calculation of these magnetic moments using a background field technique. The calculation for {omega}{sup -} is done at the physical strange quark mass, with the result in units of the physical nuclear magneton {mu}{sub {omega}{sup -}}=-1.93{+-}0.08{+-}0.12 (where the first error is statistical and the second is systematic) compared to the experimental number: -2.02{+-}0.05. The {delta} has been studied at three unphysical quark masses, corresponding to pion mass m{sub {pi}}=366, 438, and 548 MeV. The pion mass dependence is compared with the behavior obtained from chiral effective field theory.

  14. Dynamic permeability of porous media by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Adler, P.; Pazdniakou, A.

    2012-04-01

    The main objective of our work is to determine the dynamic permeability of three dimensional porous media by means of the Lattice Boltzmann method (LBM). The Navier-Stokes equation can be numerically solved by LBM which is widely used to address various fluid dynamics problems. Space is discretized by a three-dimensional cubic lattice and time is discretized as well. The generally accepted notation for lattice Boltzmann models is DdQq where D stands for space dimension and Q for the number of discrete velocities. The present model is denoted by D3Q19. Moreover, the Two Relaxation Times variant of the Multi Relaxation Times model is implemented. Bounce back boundary conditions are used on the solid-fluid interfaces. The porous medium is spatially periodic. Reconstructed media were used; they are obtained by imposing a porosity and a correlation function characterized by a correlation length. Real samples can be obtained by MicroCT. In contrast with other previous contributions, the dynamic permeability K(omega) which is a complex number, is derived by imposing an oscillating body force of pulsation omega on the unit cell and by deriving the amplitude and the phase shift of the resulting time dependent seepage velocity. The influence of two limiting parameters, namely the Knudsen number Kn and the discretization for high frequencies, on K(omega) is carefully studied for the first time. Kn is proportional to nu/(cs H) where nu is the kinematic viscosity, cs the speed of sound in the fluid and H a characteristic length scale of the porous medium. Several porous media such as the classical plane Poiseuille flow and the reconstructed media are used to show that it is only for small enough values of Kn that reliable results are obtained. Otherwise, the data depend on Kn and may even be totally unphysical. However, it should be noticed that the limiting value of Kn could not be derived in general since it depends very much on the structure of the medium. Problems occur at

  15. Dynamic permeability of porous media by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Pazdniakou, A.; Adler, P. M.

    2011-12-01

    The main objective of our work is to determine the dynamic permeability of three dimensional porous media by means of the Lattice Boltzmann method (LBM). The Navier-Stokes equation can be numerically solved by LBM which is widely used to address various fluid dynamics problems. Space is discretized by a three-dimensional cubic lattice and time is discretized as well. The generally accepted notation for lattice Boltzmann models is DdQq where D stands for space dimension and Q for the number of discrete velocities. The present model is denoted by D3Q19. Moreover, the Two Relaxation Times variant of the Multi Relaxation Times model is implemented. Bounce back boundary conditions are used on the solid-fluid interfaces. The porous medium is spatially periodic. Reconstructed media were used; they are obtained by imposing a porosity and a correlation function characterized by a correlation length. Real samples can be obtained by MicroCT. In contrast with other previous contributions, the dynamic permeability K(omega) which is a complex number, is derived by imposing an oscillating body force of pulsation omega on the unit cell and by deriving the amplitude and the phase shift of the resulting time dependent seepage velocity. The influence of two limiting parameters, namely the Knudsen number Kn and the discretization for high frequencies, on K(omega) is carefully studied for the first time. Kn is proportional to nu/(c_s H) where nu is the kinematic viscosity, c_s the speed of sound in the fluid and H a characteristic length scale of the porous medium. Several porous media such as the classical plane Poiseuille flow and the reconstructed media are used to show that it is only for small enough values of Kn that reliable results are obtained. Otherwise, the data depend on Kn and may even be totally unphysical. However, it should be noticed that the limiting value of Kn could not be derived in general since it depends very much on the structure of the medium. Problems occur

  16. Anomalous lattice-dynamical properties of a quenched diffuse ω phase in Zr-Nb alloys

    NASA Astrophysics Data System (ADS)

    Yamada, Y.; Fuchizaki, K.

    1990-11-01

    Anomalous lattice-dynamical properties of Zr-Nb alloys observed by neutron inelastic scattering have been analyzed based on the viewpoint that the anomaly is due to the strong lattice anharmonicity in these alloys. The large-amplitude fluctuations of the atoms in the anharmonic lattice are divided into kinematical and dynamical parts. The former is characterized by the quasistatic heterophase fluctuations, while the latter has characteristics of ordinary phonons. The scattering function due to the dynamical fluctuations under excitation of heterophase fluctuations is computed with use of molecular dynamics. The results reproduce the anomalous characteristics of the observed spectra of neutron inelastic scattering.

  17. Thermodynamics of lattice QCD with 2 light dynamical (staggered) quark flavours on a 16{sup 3} {times} 8 lattice

    SciTech Connect

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

    1991-12-31

    Lattice QCD with 2 light staggered quark flavours is being simulated on a 16{sup 3} {times} 8 lattice to study the transition from hadronic matter to a quark gluon plasma. We have completed runs at m{sub q} = 0.0125 and are extending this to m{sub q} = 0.00625. We also examine the addition of a non-dynamical ``strange`` quark. Thermodynamic order parameters are being measured across the transition and further into the plasma phase, as are various screening lengths. No evidence for a first order transition is seen, and we estimate the transition temperature to be {Tc} = 143(7)MeV.

  18. Thermodynamics of lattice QCD with 2 light dynamical (staggered) quark flavours on a 16 sup 3 times 8 lattice

    SciTech Connect

    Gottlieb, S.; Krasnitz, A. . Dept. of Physics); Heller, U.M.; Kennedy, A.D. . Supercomputer Computations Research Inst.); Kogut, J.B. . Dept. of Physics); Liu, W. ); Renken, R.L. (University of Central F

    1991-01-01

    Lattice QCD with 2 light staggered quark flavours is being simulated on a 16{sup 3} {times} 8 lattice to study the transition from hadronic matter to a quark gluon plasma. We have completed runs at m{sub q} = 0.0125 and are extending this to m{sub q} = 0.00625. We also examine the addition of a non-dynamical strange'' quark. Thermodynamic order parameters are being measured across the transition and further into the plasma phase, as are various screening lengths. No evidence for a first order transition is seen, and we estimate the transition temperature to be {Tc} = 143(7)MeV.

  19. Dynamic Optical Lattices of Subwavelength Spacing for Ultracold Atoms

    NASA Astrophysics Data System (ADS)

    Nascimbene, Sylvain; Goldman, Nathan; Cooper, Nigel R.; Dalibard, Jean

    2015-10-01

    We propose a scheme for realizing lattice potentials of subwavelength spacing for ultracold atoms. It is based on spin-dependent optical lattices with a time-periodic modulation. We show that the atomic motion is well described by the combined action of an effective, time-independent lattice of small spacing, together with a micromotion associated with the time modulation. A numerical simulation shows that an atomic gas can be adiabatically loaded into the effective lattice ground state, for time scales comparable to the ones required for adiabatic loading of standard optical lattices. We generalize our scheme to a two-dimensional geometry, leading to Bloch bands with nonzero Chern numbers. The realization of lattices of subwavelength spacing allows for the enhancement of energy scales, which could facilitate the achievement of strongly correlated (topological) states.

  20. Anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine: a reactive molecular dynamics study.

    PubMed

    Zhou, Ting-Ting; Lou, Jian-Feng; Song, Hua-Jie; Huang, Feng-Lei

    2015-03-28

    The anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine (δ-HMX) was investigated using the compress-shear reactive dynamics (CS-RD) computational protocol. Significant anisotropies in the thermo-mechanical and chemical responses were found by measuring the shear stress, energy, temperature, and chemical reactions during the dynamical process for the shock directions perpendicular to the (100), (010), (001), (110), (101), (011), and (111) planes. We predict that δ-HMX is sensitive for the shocks perpendicular to the (111), (011), (110), and (101) planes, which is intermediate to the (100) and (010) plane and is insensitive to the (001) plane. The internal energy accumulated within the duration of the surmounting shear stress barrier is a useful criterion to distinguish the sensitive directions from the less sensitive ones. The molecular origin of the anisotropic sensitivity is suggested to be the intermolecular steric arrangements across a slip plane induced by shock compression. The shear deformation induced by the shock along the sensitive direction encounters strong intermolecular contacts and has small intermolecular free space for geometry relaxation when the molecules collide, leading to high shear stress barriers and energy accumulation, which benefits the temperature increase and initial chemical bond breaking that trigger further reactions. PMID:25721038

  1. Modeling of DNA-Mediated Self-Assembly from Anisotropic Nanoparticles: A Molecular Dynamics Study

    NASA Astrophysics Data System (ADS)

    Millan, Jaime; Girard, Martin; Brodin, Jeffrey; O'Brien, Matt; Mirkin, Chad; Olvera de La Cruz, Monica

    The programmable selectivity of DNA recognition constitutes an elegant scheme to self-assemble a rich variety of superlattices from versatile nanoscale building blocks, where the natural interactions between building blocks are traded by complementary DNA hybridization interactions. Recently, we introduced and validated a scale-accurate coarse-grained model for a molecular dynamics approach that captures the dynamic nature of DNA hybridization events and reproduces the experimentally-observed crystallization behavior of various mixtures of spherical DNA-modified nanoparticles. Here, we have extended this model to robustly reproduce the assembly of nanoparticles with the anisotropic shapes observed experimentally. In particular, we are interested in two different particle types: (i) regular shapes, namely the cubic and octahedral polyhedra shapes commonly observed in gold nanoparticles, and (ii) irregular shapes akin to those exhibited by enzymes. Anisotropy in shape can provide an analog to the atomic orbitals exhibited by conventional atomic crystals. We present results for the assembly of enzymes or anisotropic nanoparticles and the co-assembly of enzymes and nanoparticles.

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

    PubMed

    Wang, Yuanshi; Wu, Hong

    2015-01-01

    In the system of intraguild predation (IGP) we are concerned with, species that are in a predator-prey relationship, also compete for shared resources (space or food). While several models have been established to characterize IGP, mechanisms by which IG prey and IG predator can coexist in IGP systems with spatial competition, have not been shown. This paper considers an IGP model, which is derived from reactions on lattice and has a form similar to that of Lotka-Volterra equations. Dynamics of the model demonstrate properties of IGP and mechanisms by which the IGP leads to coexistence of species and occurrence of alternative states. Intermediate predation is shown to lead to persistence of the predator, while extremely big predation can lead to extinction of one/both species and extremely small predation can lead to extinction of the predator. Numerical computations confirm and extend our results. While empirical observations typically exhibit coexistence of IG predator and IG prey, theoretical analysis in this work demonstrates exact conditions under which this coexistence can occur. PMID:25447811

  3. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

    NASA Astrophysics Data System (ADS)

    Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-01

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

  4. Imaging Anisotropic Elastic Properties of an Orthotropic Paper Sheet Using Photorefractive Dynamic Holography

    SciTech Connect

    Telschow, Kenneth Louis; Deason, Vance Albert

    2002-12-01

    An important material property in the paper industry is the anisotropic stiffness distribution due to the fibrous microstructure of paper and to processing procedures. Ultrasonic methods offer a means of determining the stiffness of sheets of paper from the anisotropic propagation characteristics of elastic Lamb waves along the machine direction and the cross direction. That is, along and perpendicular to the direction of paper production. Currently, piezoelectric ultrasonic methods are employed in the industry to measure the elastic polar diagram of paper through multiple contacting measurements made in all directions. This paper describes a new approach utilizing the INEEL Laser Ultrasonic Camera to provide a complete image of the elastic waves traveling in all directions in the plane of the paper sheet. This approach is based on optical dynamic holographic methods that record the out of plane ultrasonic motion over the entire paper surface simultaneously without scanning. The full-field imaging technique offers great potential for increasing the speed of the measurement and it ultimately provides a substantial amount of information concerning local property variations and flaws in the paper. This report shows the success of the method and the manner in which it yields the elastic polar diagram for the paper from the dispersive flexural or antisymmetric Lamb wave.

  5. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision.

    PubMed

    Li, Ying; Kalia, Rajiv K; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-14

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. PMID:27110831

  6. The Anisotropic Dynamic Response of Ultrafast Shocked Single Crystal PETN and Beta-HMX

    NASA Astrophysics Data System (ADS)

    Zaug, Joseph; Armstrong, Michael; Crowhurst, Jonathan; Austin, Ryan; Ferranti, Louis; Fried, Laurence; Bastea, Sorin

    2015-06-01

    We report results from ultrafast shockwave experiments conducted on single crystal high explosives. Experimental results consist of 12 picosecond time-resolved dynamic response wave profile data, (ultrafast time-domain interferometry-TDI), which are used to validate calculations of anisotropic stress-strain behavior of shocked loaded energetic materials. In addition, here we present unreacted equations of state data from PETN and beta-HMX up to higher pressures than previously reported, which are used to extend the predictive confidence of hydrodynamic simulations. Our previous results derived from a 360 ps drive duration yielded anisotropic elastic wave response in single crystal beta-HMX ((110) and (010) impact planes). Here we provide results using a 3x longer drive duration to probe the plastic response regime of these materials. We compare our ultrafast time domain interferometry (TDI) results with previous gun platform results. Ultrafast time scale resolution TDI measurements further guide the development of continuum models aimed to study pore collapse and energy localization in shock-compressed crystals of beta-HMX. This work was performed under the auspices of the U.S. Department of Energy jointly by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  7. Anisotropic mechanical properties of hexagonal SiC sheet: a molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Yu, Ming; Liu, Emily; Zhang, Congyan

    2015-03-01

    The anisotropic mechanical properties of hexagonal SiC sheet have been studied using an efficient quantum mechanics molecular dynamics scheme based on a robust semi-empirical Hamiltonian (refereed as SCED-LCAO) [PRB 74, 15540; PHYSE 42, 1]. It was found that the SiC sheet could sustain the heavy load up to about 20 %. In particular, it was found that the SiC sheet also shows large difference in the strain direction. It will quickly crack after 20 % of strain in armchair the direction, but it will be slowly destroyed after 30% in the zigzag direction, indicating the anisotropic nature of the mechanical properties of the SiC sheet. The nominal and 2D membrane stresses will be analyzed, from where we will obtain the 2D Young's modulus at infinitesimal strain and the third-order (effective nonlinear) elastic modulus for the SiC sheet. The detail results and discussions will be reported in the presentation.

  8. Dynamics of ordering in highly degenerate models with anisotropic grain-boundary potential: Effects of temperature and vortex formation

    NASA Astrophysics Data System (ADS)

    Jeppesen, Claus; Flyvbjerg, Henrik; Mouritsen, Ole G.

    1989-11-01

    Monte Carlo computer-simulation techniques are used to elucidate the equilibrium phase behavior as well as the late-stage ordering dynamics of some two-dimensional models with ground-state ordering of a high degeneracy Q. The models are Q-state Potts models with anisotropic grain-boundary potential on triangular lattices-essentially clock models, except that the potential is not a cosine, but a sine function of the angle between neighboring grain orientations. For not too small Q, these models display two thermally driven phase transitions, one which takes the system from a low-temperature Potts-ordered phase to an intermediate phase which lacks conventional long-range order, and another transition which takes the system to the high-temperature disordered phase. The linear nature of the sine potential used makes it a marginal case in the sense that it favors neither hard domain boundaries, like the standard Potts models do, nor a wetting of the boundaries, as the standard clock models do. Thermal fluctuations nevertheless cause wetting to occur for not too small temperatures. Specifically, we have studied models with Q=12 and 48. The models are quenched from infinity to zero as well as finite temperatures within the two low-temperature phases. The order parameter is a nonconserved quantity during these quenches. The nonequilibrium ordering process subsequent to the quench is studied as a function of time by calculating the interfacial energy, ΔE, associated with the entire grain-boundary network. The time evolution of this quantity is shown to obey the growth law, ΔE(t)~t-n, over an extended time range at late times. It is found that the zero-temperature dynamics is characterized by a special exponent value which for the Q=48 model is n~=0.25 in accordance with earlier work. However, for quenches to finite temperatures in the Potts-ordered phase there is a distinct crossover to the classical Lifshitz-Allen-Cahn exponent value, n=(1/2, for both values of Q. This

  9. The Quantum Dynamics of a Dilute Gas in a 3D BCC Optical Lattice

    NASA Astrophysics Data System (ADS)

    Reichl, Linda; Boretz, Yingyue

    2015-03-01

    The classical and quantum dynamics of a dilute gas of rubidium atoms, in a 3D body-centered cubic optical lattice, is studied for a range of polarizations of the laser beams forming the lattice. The relative polarization of the lasers determines the the structure of the potential energy seen by the rubidium atoms. If three pairs of in-phase mutually perpendicular laser beams, with the same wavelength, form the lattice, only a limited range of possible couplings can be realized in the lab. We have determined the band structure of the BCC optical lattice for all theoretically possible couplings, and find that the band structure for lattices realizable in the lab, differs significantly from that expected for a BCC crystal. As coupling is increased, the lattice becomes increasingly chaotic and it becomes possible to produce band structure that has qualitative similarity to a BCC. Welch Foundation

  10. Ab initio study of the anharmonic lattice dynamics of iron at the γ -δ phase transition

    NASA Astrophysics Data System (ADS)

    Lian, Chao-Sheng; Wang, Jian-Tao; Chen, Changfeng

    2015-11-01

    We report calculations of phonon dispersions of iron (Fe) at its γ -δ phase transition using a self-consistent ab initio lattice dynamical method in conjunction with an effective magnetic force approach via the antiferromagnetic approximation. Our results show that anharmonic phonon-phonon interactions play a crucial role in stabilizing the δ -Fe phase in the open bcc lattice. In contrast, the lattice dynamics of the close-packed fcc γ -Fe phase are dominated by magnetic interactions. Simultaneous considerations of the lattice anharmonic and magnetic interactions produced temperature-dependent phonon dispersions for δ -Fe and γ -Fe phases in excellent agreement with recent experimental measurements. The present results highlight the key role of lattice anharmonicity in determining the structural stability of iron at high temperatures, which has significant implications for other high-temperature paramagnetic metals like Ce and Pu.

  11. Use of spherical harmonics for dislocation dynamics in anisotropic elastic media

    NASA Astrophysics Data System (ADS)

    Aubry, S.; Arsenlis, A.

    2013-09-01

    Large-scale dislocation dynamics simulations usually involve several millions of interacting dislocation segments. The stress at a point and interaction force between two segments need to be computed many times during simulations. We evaluate the cost versus accuracy of using spherical harmonics series to approximate the anisotropic elastic Green's function in calculating stresses and forces between segments. The stress at a point is obtained by analytically integrating the spherical harmonics series once and the forces by integrating it analytically twice. We analyze the convergence and cost of using this approach and describe the elements of a fast implementation. We find that the cost of the force and stress calculations grows quadratically with the accuracy for a fixed anisotropy ratio.

  12. Role of nonlinear anisotropic damping in the magnetization dynamics of topological solitons

    NASA Astrophysics Data System (ADS)

    Kim, Joo-Von

    2015-07-01

    The consequences of nonlinear anisotropic damping, driven by the presence of Rashba spin-orbit coupling in thin ferromagnetic metals, are examined for the dynamics of topological magnetic solitons such as domain walls, vortices, and skyrmions. The damping is found to affect Bloch and Néel walls differently in the steady-state regime below Walker breakdown and leads to a monotonic increase in the wall velocity above this transition for large values of the Rashba coefficient. For vortices and skyrmions, a generalization of the damping tensor within the Thiele formalism is presented. It is found that chiral components of the damping affect vortexlike and hedgehoglike skyrmions in different ways, but the dominant effect is an overall increase in the viscouslike damping.

  13. Dynamic response of anisotropic composite panels to time-dependent external excitations

    NASA Technical Reports Server (NTRS)

    Librescu, L.; Nosier, A.

    1990-01-01

    This paper deals with the dynamic response of anisotropic laminated composite flat panels exposed to sonic boom and explosive blast-type loadings. The pertinent governing equations incorporating transverse shear deformation, transverse normal stress, the higher order effects as well as the viscous structural damping are solved by using the integral-transform technique. The obtained results are compared with their counterparts obtained within the framework of the first order transverse shear deformation and the classical plate theories and some conclusions concerning their range of applicability are outlined. The paper also contains a detailed analysis of the influence played by the various parameters characterizing the considered pressure pulses as well as the material and geometry of the plate.

  14. Charge dynamics in doped Mott insulators on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Ma, Xixiao; Lan, Yu; Qin, Ling; Feng, Shiping

    2016-03-01

    Within the framework of the fermion-spin theory, the charge transport in the doped Mott insulators on a honeycomb lattice is studied by taking into account the pseudogap effect. It is shown that the conductivity spectrum in the low-doped regime is separated by the pseudogap into a low-energy non-Drude peak followed by a broad mid-infrared band. However, the decrease of the pseudogap with the increase of doping leads to a shift of the position of the mid-infrared band towards the low-energy non-Drude peak, and then the low-energy Drude behavior recovers in the high-doped regime. The combined results of both the doped honeycomb-lattice and square-lattice Mott insulators indicate that the two-component conductivity induced by the pseudogap is a universal feature in the doped Mott insulators.

  15. Mixed models and reduction method for dynamic analysis of anisotropic shells

    NASA Technical Reports Server (NTRS)

    Noor, A. K.; Peters, J. M.

    1985-01-01

    A time-domain computational procedure is presented for predicting the dynamic response of laminated anisotropic shells. The two key elements of the procedure are: (1) use of mixed finite element models having independent interpolation (shape) functions for stress resultants and generalized displacements for the spatial discretization of the shell, with the stress resultants allowed to be discontinuous at interelement boundaries; and (2) use of a dynamic reduction method, with the global approximation vectors consisting of the static solution and an orthogonal set of Lanczos vectors. The dynamic reduction is accomplished by means of successive application of the finite element method and the classical Rayleigh-Ritz technique. The finite element method is first used to generate the global approximation vectors. Then the Rayleigh-Ritz technique is used to generate a reduced system of ordinary differential equations in the amplitudes of these modes. The temporal integration of the reduced differential equations is performed by using an explicit half-station central difference scheme (Leap-frog method). The effectiveness of the proposed procedure is demonstrated by means of a numerical example and its advantages over reduction methods used with the displacement formulation are discussed.

  16. Dynamic Melting of Driven Abrikosov Lattices in an Amorphous MoxGe1-x Film in Tilted Field

    NASA Astrophysics Data System (ADS)

    Ochi, Aguri; Kawamura, Yasuki; Inoue, Toshiki; Kaji, Tetsuya; Mihaly, Dobroka; Kaneko, Shin-ichi; Kokubo, Nobuhito; Okuma, Satoshi

    2016-03-01

    We report a comparative study of the dynamic melting of driven vortex lattices in magnetic field tilted (by θ = 36°) from the normal to the film surface and that of a driven Abrikosov lattice in untilted field (θ = 0). From the mode-locking (ML) resonance, we confirm that vortex lattices in tilted field are stretched in the tilt direction and that, with increasing dc velocity at ML, the shape and orientation of the driven lattice change. Associated with this structural change, the dynamic melting field at which the driven lattice melts also changes. Our results show that, regardless of the lattice shape and orientation, dynamic melting occurs as the shorter side of the distorted lattices reaches close to the side at which the isotropic lattice melts dynamically.

  17. Molecular determinants for drug-receptor interactions. 8. Anisotropic and internal motions in morphine, nalorphine, oxymorphone, naloxone and naltrexone in aqueous solution by carbon-13 NMR spin-lattice relaxation times

    NASA Astrophysics Data System (ADS)

    Grassi, Antonio; Perly, Bruno; Pappalardo, Giuseppe C.

    1989-02-01

    Carbon-13 NMR spin-lattice relaxation times ( T1) were measured for morphine, oxymorphone, nalorphine, naloxone and naltrexone as hydrochloride salts in 2H 2O solution. The data refer to the molecules in the N-equatorial configuration. The experimental T1 values were interpreted using a model of anisotropic reorientation of a rigid body with superimposed internal motions of the flexible N-methyl, N-methyl-allyl and N-methyl-cyclopropyl fragments. The calculated internal motional rates were found to markedly decrease on passing from agonists to mixed (nalorphine) and pure (naloxone, naltrexone) antagonists. For these latter the observed trend of the internal flexibility about NC and CC bonds of the N-substituents is discussed in terms of a correlation with their relative antagonistic potencies. In fact, such an evidence of decreasing internal conformational dynamics in the order nalorphine, naloxone, naltrexone, appeared interestingly in line with the "two-state" model of opiate receptor operation mode proposed by Snyder.

  18. A FFT-based formulation for efficient mechanical fields computation in isotropic and anisotropic periodic discrete dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Bertin, N.; Upadhyay, M. V.; Pradalier, C.; Capolungo, L.

    2015-09-01

    In this paper, we propose a novel full-field approach based on the fast Fourier transform (FFT) technique to compute mechanical fields in periodic discrete dislocation dynamics (DDD) simulations for anisotropic materials: the DDD-FFT approach. By coupling the FFT-based approach to the discrete continuous model, the present approach benefits from the high computational efficiency of the FFT algorithm, while allowing for a discrete representation of dislocation lines. It is demonstrated that the computational time associated with the new DDD-FFT approach is significantly lower than that of current DDD approaches when large number of dislocation segments are involved for isotropic and anisotropic elasticity, respectively. Furthermore, for fine Fourier grids, the treatment of anisotropic elasticity comes at a similar computational cost to that of isotropic simulation. Thus, the proposed approach paves the way towards achieving scale transition from DDD to mesoscale plasticity, especially due to the method’s ability to incorporate inhomogeneous elasticity.

  19. Measurement-based quantum lattice gas model of fluid dynamics in 2+1 dimensions.

    PubMed

    Micci, Michael M; Yepez, Jeffrey

    2015-09-01

    Presented are quantum simulation results using a measurement-based quantum lattice gas algorithm for Navier-Stokes fluid dynamics in 2+1 dimensions. Numerical prediction of the kinematic viscosity was measured by the decay rate of an initial sinusoidal flow profile. Due to local quantum entanglement in the quantum lattice gas, the minimum kinematic viscosity in the measurement-based quantum lattice gas is lower than achievable in a classical lattice gas. The numerically predicted viscosities precisely match the theoretical predictions obtained with a mean field approximation. Uniform flow profile with double shear layers, on a 16K×8K lattice, leads to the Kelvin-Helmholtz instability, breaking up the shear layer into pairs of counter-rotating vortices that eventually merge via vortex fusion and dissipate because of the nonzero shear viscosity. PMID:26465581

  20. Measurement-based quantum lattice gas model of fluid dynamics in 2+1 dimensions

    NASA Astrophysics Data System (ADS)

    Micci, Michael M.; Yepez, Jeffrey

    2015-09-01

    Presented are quantum simulation results using a measurement-based quantum lattice gas algorithm for Navier-Stokes fluid dynamics in 2+1 dimensions. Numerical prediction of the kinematic viscosity was measured by the decay rate of an initial sinusoidal flow profile. Due to local quantum entanglement in the quantum lattice gas, the minimum kinematic viscosity in the measurement-based quantum lattice gas is lower than achievable in a classical lattice gas. The numerically predicted viscosities precisely match the theoretical predictions obtained with a mean field approximation. Uniform flow profile with double shear layers, on a 16 K ×8 K lattice, leads to the Kelvin-Helmholtz instability, breaking up the shear layer into pairs of counter-rotating vortices that eventually merge via vortex fusion and dissipate because of the nonzero shear viscosity.

  1. Scaling, cluster dynamics and complex oscillations in a multispecies Lattice Lotka-Volterra Model

    NASA Astrophysics Data System (ADS)

    Shabunin, A. V.; Efimov, A.; Tsekouras, G. A.; Provata, A.

    2005-03-01

    The cluster formation in the cyclic (4+1)-Lattice Lotka-Volterra Model is studied by Kinetic Monte Carlo simulations on a square lattice support. At the Mean Field level this model demonstrates conservative four-dimensional oscillations which, depending on the parameters, can be chaotic or quasi-periodic. When the system is realized on a square lattice substrate the various species organize in domains (clusters) with fractal boundaries and this is consistent with dissipative dynamics. For small lattice sizes, the entire lattice oscillates in phase and the size distribution of the clusters follows a pure power law distribution. When the system size is large many independently oscillating regions are formed and as a result the cluster size distribution in addition to the power law, acquires a exponential decay dependence. This combination of power law and exponential decay of distributions and correlations is indicative, in this case, of mixing and superposition of regions oscillating asynchronously.

  2. Dynamics of cold bosons in optical lattices: effects of higher Bloch bands

    NASA Astrophysics Data System (ADS)

    Łącki, Mateusz; Delande, Dominique; Zakrzewski, Jakub

    2013-01-01

    The extended effective multiorbital Bose-Hubbard-type Hamiltonian which takes into account higher Bloch bands is discussed for boson systems in optical lattices, with emphasis on dynamical properties, in relation to current experiments. It is shown that the renormalization of Hamiltonian parameters depends on the dimension of the problem studied. Therefore, mean-field phase diagrams do not scale with the coordination number of the lattice. The effect of Hamiltonian parameters renormalization on the dynamics in reduced one-dimensional optical lattice potential is analyzed. We study both the quasi-adiabatic quench through the superfluid-Mott insulator transition and the absorption spectroscopy, that is, the energy absorption rate when the lattice depth is periodically modulated.

  3. Effect of surfactant and solvent on spin-lattice relaxation dynamics of magnetic nanocrystals.

    PubMed

    Maiti, Sourav; Chen, Hsiang-Yun; Chen, Tai-Yen; Hsia, Chih-Hao; Son, Dong Hee

    2013-04-25

    The effect of varying the surfactant and solvent medium on the dynamics of spin-lattice relaxation in photoexcited Fe3O4 nanocrystals has been investigated by measuring the time-dependent magnetization employing pump-probe transient Faraday rotation technique. The variation of the surfactants having surface-binding functional groups modified not only the static magnetization but also the dynamics of the recovery of the magnetization occurring via spin-lattice relaxation in the photoexcited Fe3O4 nanocrystals. The variation of the polarity and size of the solvent molecules can also influence the spin-lattice relaxation dynamics. However, the effect is limited to the nanocrystals having sufficiently permeable surfactant layer, where the small solvent molecules (e.g., water) can access the surface and dynamically modify the ligand field on the surface. PMID:23003213

  4. Tunneling Dynamics and Gauge Potentials in Optical Lattices

    NASA Astrophysics Data System (ADS)

    Dutta, S. K.; Teo, B. K.; Raithel, G.

    1999-09-01

    We study periodic well-to-well tunneling of 87Rb atoms on adiabatic potential surfaces of a 1D optical lattice. The observed dependence of the lowest-band tunneling period on the depth of the adiabatic potential can only be explained by an additional intensity-independent gauge potential predicted by Dum et al. The experimental data are in excellent agreement with our quantum Monte Carlo wave-function simulations and band structure calculations.

  5. Dynamics of surface dipole and tripole solitons in nonlocal nonlinear media with optical lattice field

    NASA Astrophysics Data System (ADS)

    Hong, Woo-Pyo; Jung, Young-Dae

    2013-10-01

    We find the existence conditions for stationary dipole and tripole surface solitons formed at the interface of a nonlocal nonlinear medium and a lattice with linearly modulated frequency. We investigate how the degree of nonlocality, the depth, and the modulation frequency of the optical lattice field affect on the existence of the surface solitons and their dynamics. The relationship between the power and the model parameters is identified. The stability of the surface dipole and tripole solitons is numerically investigated.

  6. Universality behaviour in ‘ideal’ dynamical arrest transitions of a lattice glass model

    NASA Astrophysics Data System (ADS)

    Dawson, Kenneth A.; Lawlor, Aonghus; de Gregorio, Paolo; McCullagh, Gavin D.; Zaccarelli, Emanuela; Tartaglia, Piero

    2002-12-01

    Using dynamically available volume (DAV) as an order parameter, we study the ideal dynamical arrest for some simple lattice glass models. For these models the dynamically available volume is expressed as holes, or vacant sites into which particles can move. We find that on approach to the arrest the holes, which are the only mediators of transport, become increasingly rare. Near the arrest, dynamical quantities can be expanded in a series of hole density, in which the leading term is found to quadratic, as opposed to unfrustrated systems which have a linear dependence. Dynamical quantities for the models we have studied show universal behaviour when expressed in terms of the hole density. The dynamically available volume is shown to be a useful characterisation of the slow aging in lattice glasses.

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

    SciTech Connect

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

    1995-06-01

    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.

  8. Lattice dynamics of crystals with tetragonal BaTiO3 structure

    NASA Astrophysics Data System (ADS)

    Freire, J. D.; Katiyar, R. S.

    1988-02-01

    A lattice-dynamical formalism using the rigid-ion model due to Born and Huang is applied to the ferroelectric crystals PbTiO3 and BaTiO3, in the tetragonal phase. The model includes short-range interactions of axially symmetric type between various ions in the primitive cell and long-range Coulomb interactions. The stability conditions are worked out in the manner described by Katiyar and are used to determine several first-order derivative potential constants for the crystals. The number of potential constants was further reduced by considering the variation of radial force constants with the ion-ion distance, as given by the exponential formalism of Born and Mayer. Zone-center phonons and a few of the low-frequency zone-boundary phonons were used for the nonlinear least-squares fitting. In general, we obtained excellent agreement between the calculated and observed frequencies. The resulting parameters showed that the short-range interaction between the nearest titanium and oxygen is approximately 1 order of magnitude stronger than the interactions between the lead and oxygen or between the oxygens. The calculations showed that the lowest transverse-optic mode of E symmetry in PbTiO3 has eigenvectors similar to those predicted by Last, whereas in BaTiO3 the ionic movement in the lowest optic E mode can be approximated by the description of Slater. The phonon dispersion curves for various directions of the wave vector q were computed. These results are in good agreement with the inelastic neutron measurements by Shirane et al. A calculation of the oblique phonons near the zone center is presented and compared with the available experimental data. These calculations show that the long-range Coulomb forces dominate the anisotropic forces in these crystals. A theoretical approach for computing the elastic, dielectric, and piezoelectric properties is presented and the proposed model applied for calculating these constants. The results are compared with the

  9. Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

    SciTech Connect

    Claudio, Tania; Stein, Niklas; Peterman, Nils; Stroppa, Daniel; Koza, Michael M.; Wiggers, Hartmut; Klobes, B.; Schierning, Gabi; Hermann, Raphael P.

    2015-10-26

    The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param- eter variations.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

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

  11. The existence of traveling wave solutions for a bistable three-component lattice dynamical system

    NASA Astrophysics Data System (ADS)

    Guo, Jong-Shenq; Wu, Chin-Chin

    2016-01-01

    We study the traveling wave solutions for a three-component lattice dynamical system. This problem arises in the modeling of three species competing two food resources in an environment with migration in which the habitat is one-dimensional and is divided into countable niches. We are concerned with the case when two species have different preferences of food and the third species has both preferences of food. To understand which species win the competition under the bistable condition, the existence of a traveling wave solution for this lattice dynamical system is proven.

  12. Dynamics of polarized vortex solitons in nonlocal media with Bessel optical lattices.

    PubMed

    Zhang, Bingzhi; Chen, Zhifeng

    2015-09-21

    We investigate the formation of polarized vortex solitons in nonlocal media with Bessel optical lattices and show the various dynamics of these solitons. Particularly, the stable high-order polarized vortex solitons, which are not found in local media with Bessel optical lattices, are found in nonlocal media. It is found that the nonlocal nonlinearity plays an important role in the stability of these solitons which is similar to that of phase vortex solitons. However, we show that the dynamics of these polarized vortex solitons are quite different from the phase vortex solitons. PMID:26406632

  13. Linear and Nonlinear Wave Dynamics in Amorphous Photonic Lattices

    NASA Astrophysics Data System (ADS)

    Rechtsman, Mikael; Szameit, Alexander; Segev, Mordechai

    Conventional intuition in solid-state physics holds that in order for a solid to have an electronic band-gap, it must be periodic, allowing the use of Bloch's theorem. Indeed, the free-electron approximation seems to imply that Bragg scattering in periodic potentials is a necessary condition for the formation of a band-gap. But this is obviously untrue: looking through a window reveals that glassy silica (SiO2), although possessing no order at all, still displays a band-gap spanning the entire photon energy range of visible light, without absorption. Several experimental studies have probed the properties of the band-gap in such "amorphous" electronic systems using spectroscopic techniques [1], time-of-flight measurements [2], and others. With the major progress in photonic crystals [3, 4], it is natural to explore amorphous photonic structures with band-gaps, where the actual wavefunction can be observed directly, and hence, many physical issues can be studied at an unprecedented level. Indeed, amorphous photonic media have been studied theoretically in several pioneering papers (e.g., [5, 6]), and experiments in the microwave regime have demonstrated the existence of a band-gap [5]. However, amorphous band-gap media have never been studied experimentally in the optical regime. Particularly in optics, the full beauty of disorder can be revealed: optics offers the possibility to precisely engineer the potential strength and period, as well as the unique opportunity to employ nonlinearity under controlled conditions, which could unravel unknown features that are much harder to access experimentally in other systems. Here, we present the first experimental study of amorphous photonic lattices: a two-dimensional array of randomly organized evanescently coupled waveguides. We demonstrate that the bands in this medium, comprising inherently localized Anderson states, are separated by gaps, despite the total lack of Bragg scattering. We find that amorphous photonic

  14. Quantum dynamics of hard-core bosons in tilted bichromatic optical lattices

    SciTech Connect

    Cai Xiaoming; Chen Shu; Wang Yupeng

    2011-09-15

    We study the dynamics of strongly repulsive Bose gas in tilted or driven bichromatic optical lattices. Using the Bose-Fermi mapping and exact numerical method, we calculate the reduced single-particle density matrices, and study the dynamics of the density profile, the momentum distribution, and the condensate fraction. We show the oscillating and breathing mode of the dynamics, and the depletion of condensate for short-time dynamics. For long-time dynamics, we clearly show the reconstruction of system at integer multiples of Bloch-Zener time. We also show how to achieve clear Bloch oscillation and Landau-Zener tunneling for many-particle systems.

  15. Computational fluid dynamics modeling of airflow inside lungs using heterogenous anisotropic lung tissue elastic properties.

    PubMed

    Ilegbusi, Olusegun; Li, Ziang; Min, Yugang; Meeks, Sanford; Kupelian, Patrick; Santhanam, Anand P

    2012-01-01

    The aim of this paper is to model the airflow inside lungs during breathing and its fluid-structure interaction with the lung tissues and the lung tumor using subject-specific elastic properties. The fluid-structure interaction technique simultaneously simulates flow within the airway and anisotropic deformation of the lung lobes. The three-dimensional (3D) lung geometry is reconstructed from the end-expiration 3D CT scan datasets of humans with lung cancer. The lung is modeled as a poro-elastic medium with anisotropic elastic property (non-linear Young's modulus) obtained from inverse lung elastography of 4D CT scans for the same patients. The predicted results include the 3D anisotropic lung deformation along with the airflow pattern inside the lungs. The effect is also presented of anisotropic elasticity on both the spatio-temporal volumetric lung displacement and the regional lung hysteresis. PMID:22356987

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

    SciTech Connect

    Livi, Roberto

    2014-07-15

    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.

  17. Anisotropic universe with anisotropic sources

    SciTech Connect

    Aluri, Pavan K.; Panda, Sukanta; Sharma, Manabendra; Thakur, Snigdha E-mail: sukanta@iiserb.ac.in E-mail: snigdha@iiserb.ac.in

    2013-12-01

    We analyze the state space of a Bianchi-I universe with anisotropic sources. Here we consider an extended state space which includes null geodesics in this background. The evolution equations for all the state observables are derived. Dynamical systems approach is used to study the evolution of these equations. The asymptotic stable fixed points for all the evolution equations are found. We also check our analytic results with numerical analysis of these dynamical equations. The evolution of the state observables are studied both in cosmic time and using a dimensionless time variable. Then we repeat the same analysis with a more realistic scenario, adding the isotropic (dust like dark) matter and a cosmological constant (dark energy) to our anisotropic sources, to study their co-evolution. The universe now approaches a de Sitter space asymptotically dominated by the cosmological constant. The cosmic microwave background anisotropy maps due to shear are also generated in this scenario, assuming that the universe contains anisotropic matter along with the usual (dark) matter and vacuum (dark) energy since decoupling. We find that they contribute dominantly to the CMB quadrupole. We also constrain the current level of anisotropy and also search for any cosmic preferred axis present in the data. We use the Union 2 Supernovae data to this extent. An anisotropy axis close to the mirror symmetry axis seen in the cosmic microwave background data from Planck probe is found.

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange-correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  19. Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kim, Hyoungchul; Kim, Moo Hwan; Kaviany, Massoud

    2014-03-01

    We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000 K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature independent and small, while the acoustic component follows the Slack relation and is in good agreement with the limited single-crystal experimental results. Considering the phonon grain-boundary and pore scatterings, the effective lattice thermal conductivity is reduced, and we show it is in general agreement with the sintered-powder experimental results. The charge and photon thermal conductivities are also addressed, and we find small roles for electron, surface polaron, and photon in the defect-free structures and for temperatures below 1500 K.

  20. Effect of tune modulation on the dynamic aperture of the SSC lattice

    SciTech Connect

    Sen, Tanaji; Chao, A.W.; Yan, Y.T.

    1991-05-01

    We model the effects of magnet power supply ripple on the long term dynamic aperture of the SSC lattice by modulating the tunes. The lattice is represented by a Taylor map of twelfth order in the phase space coordinates. The transverse tunes parametrizing the rotation matrix (obtained from the linear terms of the map) are sinusoidally modulated at different choices of amplitude and frequency. Particles are tracked through this modulated map for over a million turns. The tune modulation results in a decrease of the dynamic aperture. The extent of this decrease depends largely on the tune of the lattice and to a secondary extent on the amplitude and frequency of the ripple. 3 refs., 4 figs.

  1. The Role of Lattice Dynamics on The Thermal Properties of Cu-Ni Alloys

    NASA Astrophysics Data System (ADS)

    Onat, Berk; Durukanoglu, Sondan

    2014-03-01

    We have investigated Cu-Ni alloys with both disorder and order phases in fcc structures to analyze the effect of temperature dependent vibrational thermodynamical properties. The interactions between the atoms in the model systems are defined using an EAM type potential, specifically developed for Cu-Ni alloys. Vibrational thermodynamic functions are determined within the harmonic approximation of lattice dynamics and the vibrational densities of states are calculated using real space Green's function technique. In addition, through ab-initio calculations we have estimated the electronic contributions to set the ground for a comparative discussion. Our results show that the overall characteristics of thermodynamic functions of Cu-Ni alloys of varying concentrations are governed by the lattice vibrations. We will present our results for free energy, heat capacity and entropy of ordered/disordered Cu-Ni alloys with the experimental findings and discuss the electronic, anharmonic and lattice dynamic contributions.

  2. Lattice thermal conductivity of UO{sub 2} using ab-initio and classical molecular dynamics

    SciTech Connect

    Kim, Hyoungchul; Kim, Moo Hwan; Kaviany, Massoud

    2014-03-28

    We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000 K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature independent and small, while the acoustic component follows the Slack relation and is in good agreement with the limited single-crystal experimental results. Considering the phonon grain-boundary and pore scatterings, the effective lattice thermal conductivity is reduced, and we show it is in general agreement with the sintered-powder experimental results. The charge and photon thermal conductivities are also addressed, and we find small roles for electron, surface polaron, and photon in the defect-free structures and for temperatures below 1500 K.

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

    SciTech Connect

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

    2004-11-01

    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{sup 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{sub val}=m{sub sea} and N{sub f}=2. Since this statistical error bar from dynamical correlators is rather large, we analyze also the partially quenched lattice correlators with m{sub val}{ne}m{sub sea}. They are positive for m{sub val}{>=}m{sub sea} and negative for m{sub val}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{sub val}{>=}m{sub sea} and negative for m{sub val}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.

  4. Lattice dynamics in elemental modulated Sb 2 Te 3 films: Lattice dynamics in elemental modulated Sb 2 Te 3 films

    SciTech Connect

    Bessas, D.; Winkler, M.; Sergueev, I.; König, J. D.; Böttner, H.; Hermann, R. P.

    2015-09-03

    We investigate the crystallinity and the lattice dynamics in elemental modulated Sbinline imageTeinline image films microscopically using high energy synchrotron radiation diffraction combined with inline imageSb nuclear inelastic scattering. The correlation length is found to be finite but less than 100 . Moreover, the element specific density of phonon states is extracted. A comparison with the element specific density of phonon states in bulk Sbinline imageTeinline image confirms that the main features in the density of phonon states arise from the layered structure. The average speed of sound at inline image inline image, is almost the same compared to bulk Sbinline imageTeinline image at inline image, inline image. Similarly, the change in the acoustic cut-off energy is within the experimental detection limit. Therefore, we suggest that the lattice thermal conductivity in elemental modulated Sbinline imageTeinline image films should not be significantly changed from its bulk value.

  5. Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study

    SciTech Connect

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

    2014-11-21

    Structural, elastic, and lattice dynamical stability of YSe has been investigated as a function of pressure through first principles electronic band structure calculations. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of pressure suggests that the B1 phase will transform to B2 structure at ∼32 (30 GPa at 300 K obtained from comparison of Gibbs free energy at 300 K). The transition is identified to be of first order in nature with a volume discontinuity of ∼6.2% at the transition pressure. Furthermore, the theoretically determined equation of state has been utilized to derive various physical quantities, such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus. The single crystal elastic constants have been predicted at various pressures for both the B1 and B2 structures using the energy strain method. The activation barrier between B1 and B2 phases calculated at transition point is ∼19.7mRy/formula unit. Our lattice dynamic calculations show that both the B1 as well as B2 structures are lattice dynamically stable not only at ambient pressure but also at transition pressure. The B1 phase becomes lattice dynamically unstable at ∼112 GPa, i.e., much beyond the transition pressure. The effect of temperature on volume and bulk modulus of the YSe in B1 phase has also been examined.

  6. Pulse sequences for dynamical decoupling in an optical lattice broadened by temporal frequency drift

    NASA Astrophysics Data System (ADS)

    Paul, Christopher R.; Zhuang, Chao; Cruz, Luciano S.; Maneshi, Samansa; Steinberg, Aephraim M.

    2009-05-01

    Despite the very long internal coherence time, transverse drift through an inhomogeneously broadened lattice leads to a rapid decay of a pulse-echo signal. We use higher-order echoes, or dynamical decoupling, to probe and subsequently eliminate the effects of this drift. We study the optimal structure of these pulse sequences for simultaneously canceling out different orders of the effect.

  7. Energy landscape and dynamics of proteins: An exact analysis of a simplified lattice model

    NASA Astrophysics Data System (ADS)

    Cieplak, Marek; Banavar, Jayanth R.

    2013-10-01

    We present the results of exact numerical studies of the energy landscape and the dynamics of a 12-monomer chain with contact interactions encoding the ground state on a square lattice. In spite of its simplicity, the model is shown to exhibit behavior at odds with the standard picture of proteins.

  8. Energy landscape and dynamics of proteins: an exact analysis of a simplified lattice model.

    PubMed

    Cieplak, Marek; Banavar, Jayanth R

    2013-10-01

    We present the results of exact numerical studies of the energy landscape and the dynamics of a 12-monomer chain with contact interactions encoding the ground state on a square lattice. In spite of its simplicity, the model is shown to exhibit behavior at odds with the standard picture of proteins. PMID:24229101

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

    SciTech Connect

    Xi, Xiaoxing

    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.

  10. Quantum-Critical Dynamics of the Skyrmion Lattice.

    NASA Astrophysics Data System (ADS)

    Green, Andrew G.

    2002-03-01

    Slightly away from exact filling of the lowest Landau level, the quantum Hall ferromagnet contains a finite density of magnetic vortices or Skyrmions[1,2]. These Skyrmions are expected to form a square lattice[3], the low energy excitations of which (translation/phonon modes and rotation/breathing modes) lead to dramatically enhanced nuclear relaxation[4,5]. Upon changing the filling fraction, the rotational modes undergo a quantum phase transition where zero-point fluctuations destroy the orientational order of the Skyrmions[4,6]. I will discuss the effect of this quantum critical point upon nuclear spin relaxation[7]. [1]S. L. Sondhi et al., Phys. Rev. B47, 16419 (1993). [2]S. E. Barrett et al., Phys. Rev. Lett. 74, 5112 (1995), A. Schmeller et al., Phys. Rev. Lett. 75, 4290 (1995). [3]L. Brey et al, Phys. Rev. Lett. 75, 2562 (1995). [4]R. Côté et al., Phys. Rev. Lett. 78, 4825 (1997). [5]R. Tycko et al., Science 268, 1460 (1995). [6]Yu V. Nazarov and A. V. Khaetskii, Phys. Rev. Lett. 80, 576 (1998). [7]A. G. Green, Phys. Rev. B61, R16 299 (2000).

  11. Bose-Einstein condensates on tilted lattices: Coherent, chaotic, and subdiffusive dynamics

    SciTech Connect

    Kolovsky, Andrey R.; Gomez, Edgar A.; Korsch, Hans Juergen

    2010-02-15

    The dynamics of a (quasi-) one-dimensional interacting atomic Bose-Einstein condensate in a tilted optical lattice is studied in a discrete mean-field approximation, i.e., in terms of the discrete nonlinear Schroedinger equation. If the static field is varied, the system shows a plethora of dynamical phenomena. In the strong field limit, we demonstrate the existence of (almost) nonspreading states which remain localized on the lattice region populated initially and show coherent Bloch oscillations with fractional revivals in the momentum space (so-called quantum carpets). With decreasing field, the dynamics becomes irregular, however, still confined in configuration space. For even weaker fields, we find subdiffusive dynamics with a wave-packet width growing as t{sup 1/4}.

  12. Direct characterization of photoinduced lattice dynamics in BaFe2As2

    NASA Astrophysics Data System (ADS)

    Gerber, S.; Kim, K. W.; Zhang, Y.; Zhu, D.; Plonka, N.; Yi, M.; Dakovski, G. L.; Leuenberger, D.; Kirchmann, P. S.; Moore, R. G.; Chollet, M.; Glownia, J. M.; Feng, Y.; Lee, J.-S.; Mehta, A.; Kemper, A. F.; Wolf, T.; Chuang, Y.-D.; Hussain, Z.; Kao, C.-C.; Moritz, B.; Shen, Z.-X.; Devereaux, T. P.; Lee, W.-S.

    2015-06-01

    Ultrafast light pulses can modify electronic properties of quantum materials by perturbing the underlying, intertwined degrees of freedom. In particular, iron-based superconductors exhibit a strong coupling among electronic nematic fluctuations, spins and the lattice, serving as a playground for ultrafast manipulation. Here we use time-resolved X-ray scattering to measure the lattice dynamics of photoexcited BaFe2As2. On optical excitation, no signature of an ultrafast change of the crystal symmetry is observed, but the lattice oscillates rapidly in time due to the coherent excitation of an A1g mode that modulates the Fe-As-Fe bond angle. We directly quantify the coherent lattice dynamics and show that even a small photoinduced lattice distortion can induce notable changes in the electronic and magnetic properties. Our analysis implies that transient structural modification can be an effective tool for manipulating the electronic properties of multi-orbital systems, where electronic instabilities are sensitive to the orbital character of bands.

  13. Direct characterization of photoinduced lattice dynamics in BaFe2As2

    PubMed Central

    Gerber, S.; Kim, K. W.; Zhang, Y.; Zhu, D.; Plonka, N.; Yi, M.; Dakovski, G. L.; Leuenberger, D.; Kirchmann, P.S.; Moore, R. G.; Chollet, M.; Glownia, J. M.; Feng, Y.; Lee, J.-S.; Mehta, A.; Kemper, A. F.; Wolf, T.; Chuang, Y.-D.; Hussain, Z.; Kao, C.-C.; Moritz, B.; Shen, Z.-X.; Devereaux, T. P.; Lee, W.-S.

    2015-01-01

    Ultrafast light pulses can modify electronic properties of quantum materials by perturbing the underlying, intertwined degrees of freedom. In particular, iron-based superconductors exhibit a strong coupling among electronic nematic fluctuations, spins and the lattice, serving as a playground for ultrafast manipulation. Here we use time-resolved X-ray scattering to measure the lattice dynamics of photoexcited BaFe2As2. On optical excitation, no signature of an ultrafast change of the crystal symmetry is observed, but the lattice oscillates rapidly in time due to the coherent excitation of an A1g mode that modulates the Fe–As–Fe bond angle. We directly quantify the coherent lattice dynamics and show that even a small photoinduced lattice distortion can induce notable changes in the electronic and magnetic properties. Our analysis implies that transient structural modification can be an effective tool for manipulating the electronic properties of multi-orbital systems, where electronic instabilities are sensitive to the orbital character of bands. PMID:26051704

  14. Direct characterization of photoinduced lattice dynamics in BaFe2As2.

    PubMed

    Gerber, S; Kim, K W; Zhang, Y; Zhu, D; Plonka, N; Yi, M; Dakovski, G L; Leuenberger, D; Kirchmann, P S; Moore, R G; Chollet, M; Glownia, J M; Feng, Y; Lee, J-S; Mehta, A; Kemper, A F; Wolf, T; Chuang, Y-D; Hussain, Z; Kao, C-C; Moritz, B; Shen, Z-X; Devereaux, T P; Lee, W-S

    2015-01-01

    Ultrafast light pulses can modify electronic properties of quantum materials by perturbing the underlying, intertwined degrees of freedom. In particular, iron-based superconductors exhibit a strong coupling among electronic nematic fluctuations, spins and the lattice, serving as a playground for ultrafast manipulation. Here we use time-resolved X-ray scattering to measure the lattice dynamics of photoexcited BaFe2As2. On optical excitation, no signature of an ultrafast change of the crystal symmetry is observed, but the lattice oscillates rapidly in time due to the coherent excitation of an A1g mode that modulates the Fe-As-Fe bond angle. We directly quantify the coherent lattice dynamics and show that even a small photoinduced lattice distortion can induce notable changes in the electronic and magnetic properties. Our analysis implies that transient structural modification can be an effective tool for manipulating the electronic properties of multi-orbital systems, where electronic instabilities are sensitive to the orbital character of bands. PMID:26051704

  15. Lattice Dynamics of EuO: Evidence for Giant Spin-Phonon Coupling

    NASA Astrophysics Data System (ADS)

    Pradip, R.; Piekarz, P.; Bosak, A.; Merkel, D. G.; Waller, O.; Seiler, A.; Chumakov, A. I.; Rüffer, R.; Oleś, A. M.; Parlinski, K.; Krisch, M.; Baumbach, T.; Stankov, S.

    2016-05-01

    Comprehensive studies of lattice dynamics in the ferromagnetic semiconductor EuO have been performed by a combination of inelastic x-ray scattering, nuclear inelastic scattering, and ab initio calculations. A remarkably large broadening of the transverse acoustic phonons was discovered at temperatures above and below the Curie temperature TC=69 K . This result indicates a surprisingly strong momentum-dependent spin-phonon coupling induced by the spin dynamics in EuO.

  16. Application of lattice Boltzmann method for analysis of underwater vortex dynamics

    NASA Astrophysics Data System (ADS)

    Nuraiman, Dian; Viridi, Sparisoma; Purqon, Acep

    2015-09-01

    Vortex dynamics is one of problems arising in fluid dynamics. Vortices are a major characteristic of turbulent flow. We perform the Lattice Boltzmann Method (LBM) with Bhatnagar-Gross-Krook (BGK) approximation to analyze the underwater vortex dynamics close to the shoreline. Additionally, the Smagorinsky tubulence model is applied to treat turbulent flow and a special method for free surface treatment is applied to overcome free surface. Furthermore, we investigate the effect of the turbulence factor and the seabed profile to vortex dynamics. The results show a smaller turbulence factor affected to more turbulent flow and coral reefs reduced movement of vortex towards the shoreline.

  17. Applications of the unsteady vortex-lattice method in aircraft aeroelasticity and flight dynamics

    NASA Astrophysics Data System (ADS)

    Murua, Joseba; Palacios, Rafael; Graham, J. Michael R.

    2012-11-01

    The unsteady vortex-lattice method provides a medium-fidelity tool for the prediction of non-stationary aerodynamic loads in low-speed, but high-Reynolds-number, attached flow conditions. Despite a proven track record in applications where free-wake modelling is critical, other less-computationally expensive potential-flow models, such as the doublet-lattice method and strip theory, have long been favoured in fixed-wing aircraft aeroelasticity and flight dynamics. This paper presents how the unsteady vortex-lattice method can be implemented as an enhanced alternative to those techniques for diverse situations that arise in flexible-aircraft dynamics. A historical review of the methodology is included, with latest developments and practical applications. Different formulations of the aerodynamic equations are outlined, and they are integrated with a nonlinear beam model for the full description of the dynamics of a free-flying flexible vehicle. Nonlinear time-marching solutions capture large wing excursions and wake roll-up, and the linearisation of the equations lends itself to a seamless, monolithic state-space assembly, particularly convenient for stability analysis and flight control system design. The numerical studies emphasise scenarios where the unsteady vortex-lattice method can provide an advantage over other state-of-the-art approaches. Examples of this include unsteady aerodynamics in vehicles with coupled aeroelasticity and flight dynamics, and in lifting surfaces undergoing complex kinematics, large deformations, or in-plane motions. Geometric nonlinearities are shown to play an instrumental, and often counter-intuitive, role in the aircraft dynamics. The unsteady vortex-lattice method is unveiled as a remarkable tool that can successfully incorporate all those effects in the unsteady aerodynamics modelling.

  18. Bottomonium above Deconfinement in Lattice Nonrelativistic QCD

    SciTech Connect

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

    2011-02-11

    We study the temperature dependence of bottomonium for temperatures in the range 0.4T{sub c}dynamics for the bottom quark and full relativistic lattice QCD simulations for N{sub f}=2 light flavors on a highly anisotropic lattice. We find that the {Upsilon} is insensitive to the temperature in this range, while the {chi}{sub 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{approx_equal}2T{sub c}.

  19. Dynamic aperture studies for the LHC high luminosity lattice

    SciTech Connect

    Maria, R. de; Giovannozzi, M.; McIntosh, E.; Nosochkov, Y. M.; Cai, Y.; Wang, M. -H.

    2015-07-14

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

  20. Lattice dynamics of Mg 2SiO 4

    NASA Astrophysics Data System (ADS)

    Łażewski, J.; Jochym, P. T.; Parlinski, K.; Piekarz, P.

    2001-09-01

    Total energy calculations within the density functional theory (DFT), generalized gradient approximation and ultrasoft pseudopotentials have been used to investigate structural, dynamical and thermodynamical properties of the high-pressure structure of the magnesium orthosilicate (Mg 2SiO 4, γ-spinel, ringwoodite). The phonon dispersion curves and phonon density of states have been calculated using the direct method. The results show agreement with the available experimental Raman data.

  1. Adaptive identification and control of structural dynamics systems using recursive lattice filters

    NASA Technical Reports Server (NTRS)

    Sundararajan, N.; Montgomery, R. C.; Williams, J. P.

    1985-01-01

    A new approach for adaptive identification and control of structural dynamic systems by using least squares lattice filters thar are widely used in the signal processing area is presented. Testing procedures for interfacing the lattice filter identification methods and modal control method for stable closed loop adaptive control are presented. The methods are illustrated for a free-free beam and for a complex flexible grid, with the basic control objective being vibration suppression. The approach is validated by using both simulations and experimental facilities available at the Langley Research Center.

  2. Study of lattice dynamics in yttrium doped NdMnO{sub 3} using Raman spectroscopy

    SciTech Connect

    Yadav, Ruchika Elizabeth, Suja; Nair, Harikrishnan S.

    2014-04-24

    A systematic study of Raman spectra on Yttrium doped NdMnO{sub 3} polycrystalline samples was undertaken to understand the lattice dynamics in this compound. Raman active phonons were analyzed and the observed peak were assigned to elucidate various phonon modes in the range (200 - 800) cm{sup −1}. It was observed that at 325 cm{sup −1} phonon frequency shifts upward as much as upto 4 % with increase in Yttrium content. Lattice distortions manifest themselves by frequency shifts in both bending and tilt modes of MnO{sub 6} octahedra, resulting in increase of Raman band line-widths.

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

    SciTech Connect

    Chernatynskiy, Aleksandr; Turney, Joseph E.; McGaughey, Alan J. H.; Amon, Christina H.; Phillpot, Simon R.

    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. Lattice dynamics in spin-crossover nanoparticles through nuclear inelastic scattering

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    We used nuclear inelastic scattering (NIS) to investigate the lattice dynamics in [Fe(pyrazine)(Ni(CN)4)] spin crossover nanoparticles. The vibrational density of states of iron was extracted from the NIS data, which allowed to determine characteristic thermodynamical and lattice dynamical parameters as well as their spin-state dependence. The optical part of the NIS spectra compares well with the Raman scattering data reflecting the expansion/contraction of the coordination octahedron during the spin transition. From the acoustic part, we extracted the sound velocity in the low-spin (vLS=2073 ±31 m s-1) and high-spin (vHS=1942 ±23 m s-1) states of the particles. The spin-state dependence of this parameter is of primary interest to rationalize the spin-transition behavior in solids as well as its dynamics and finite size effects.

  5. Analytical study of the structural-dynamics and sound radiation of anisotropic multilayered fibre-reinforced composites

    NASA Astrophysics Data System (ADS)

    Täger, Olaf; Dannemann, Martin; Hufenbach, Werner A.

    2015-04-01

    Lightweight structures for high-technology applications are designed to meet the increasing demands on low structural weight and maximum stiffness. These classical lightweight properties result in lower inertial forces that consequently lead to higher vibration amplitudes thereby increasing sound radiation. Here, special anisotropic multilayered composites offer a high vibro-acoustic lightweight potential. The authors developed analytical vibro-acoustic simulation models, which allow a material-adapted structural-dynamic and sound radiation analysis of anisotropic multilayered composite plates. Compared to numerical methods FEM/BEM these analytical models allow a quick and physically based analysis of the vibro-acoustic properties of anisotropic composite plates. This advantage can be seen by the presented extensive parameter studies, which have been performed in order to analyse the influence of composite-specific design variables on the resulting vibro-acoustic behaviour. Here, it was found that the vibro-acoustic parameters like eigenfrequency and modal damping show direction-dependent properties. Furthermore, the investigations reveal that laminated composites show a so-called damping-dominated sound radiation behaviour. Based on these studies, a vibro-acoustic design procedure is proposed and design guidelines are derived.

  6. Orbital magnetism of ultracold fermionic gases in a lattice: Dynamical mean-field approach

    NASA Astrophysics Data System (ADS)

    Cichy, Agnieszka; Sotnikov, Andrii

    2016-05-01

    We study finite-temperature properties of ultracold four-component mixtures of alkaline-earth-metal-like atoms in optical lattices that can be effectively described by the two-band spin-1 /2 Hubbard model including Hund's exchange coupling term. Our main goal is to investigate the effect of exchange interactions on finite-temperature magnetic phases for a wide range of lattice fillings. We use the dynamical mean-field theory approach and its real-space generalization to obtain finite-temperature phase diagrams including transitions to magnetically ordered phases. It allows to determine optimal experimental regimes for approaching long-range ferromagnetic ordering in ultracold gases. We also calculate the entropy in the vicinity of magnetically ordered phases, which provides quantitative predictions for ongoing and future experiments aiming at approaching and studying long-range ordered states in optical lattices.

  7. CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion.

    PubMed

    Shen, Xiangjian; Zhang, Zhaojun; Zhang, Dong H

    2015-10-14

    Lattice thermal motion is of great importance because it has a significant effect on molecule activation on metal surfaces. Here, we present an in-depth quantum dynamics study of lattice thermal motion for methane dissociation on some static distorted Ni(111) surfaces based on an accurate, fourteen-dimensional potential energy surface fitted to ∼10(5)ab initio energy points. Our study reproduces the tendency that the sticking probability of ground state methane increases (decreases) as the lattice atom moves upward (downward), and thus represents the first validation of the applicability of the energy-shifting scheme to polyatomic molecular gas-surface reactions. Furthermore, we improve on the linear model proposed by Jackson's group and introduce a new model that is applicable to a broad range of surface temperatures. PMID:26364792

  8. Dynamic aperture calculation for the RHIC 2010 100 GeV Au-Au run lattices

    SciTech Connect

    Luo, Y.; Brown, K.; Fischer, W.; Ptitsyn, V.; Roser, T.; Schoefer, V.; Tepikian, S.; Trbojevic, D.

    2010-08-01

    In this note we summarize the dynamic aperture calculation with the 2010 RHIC 100 GeV Au-Au run lattices. This study was initiated to understand the observed large beam decay in the Yellow ring after rf re-bucketing in the beginning of this run. The off-line linear lattice models and the interaction region non-linearity models are used. The large beam decay in the Yellow ring after re-bucketing was eventually eliminated by lowering the Yellow tunes to 0.21 from 0.235 with {beta}* = 0.7m lattice. In this note we only focus on the numeric simulation instead of the beam experiments.

  9. Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al

    NASA Astrophysics Data System (ADS)

    Evteev, Alexander V.; Levchenko, Elena V.; Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.

    2016-02-01

    Using results of equilibrium molecular dynamics simulation in conjunction with the Green-Kubo formalism, we present a general treatment of thermal impedance of a crystal lattice with a monatomic unit cell. The treatment is based on an analytical expression for the heat current autocorrelation function which reveals, in a monatomic lattice, an energy gap between the origin of the phonon states and the beginning of the energy spectrum of the so-called acoustic short-range phonon modes. Although, we consider here the f.c.c. Al model as a case example, the analytical expression is shown to be consistent for different models of elemental f.c.c. crystals over a wide temperature range. Furthermore, we predict a frequency 'window' where the thermal waves can be generated in a monatomic lattice by an external periodic temperature perturbation.

  10. Dynamically induced two-color nonreciprocity in a tripod system of a moving atomic lattice

    NASA Astrophysics Data System (ADS)

    Yang, Liu; Zhang, Yan; Yan, Xiao-Bo; Sheng, Ying; Cui, Cui-Li; Wu, Jin-Hui

    2015-11-01

    We study the two-color nonreciprocal effects of transmission and reflection in cold atoms driven into the tripod configuration and confined in a moving optical lattice. Our numerical results show that a very high contrast of the forward-backward transmission up to around 92% (reflection up to around 85%) is observable near the sharp edges of two tunable photonic band gaps at lattice speeds of several meters per second. Such two-color optical nonreciprocity is attained in fact by breaking the time-reversal symmetry with asymmetric Doppler shifts and can be dynamically manipulated by varying the driving and coupling field detunings, the probe pulse length, the atomic lattice velocity, etc.

  11. Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability

    NASA Astrophysics Data System (ADS)

    Borinaga, Miguel; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor

    2016-05-01

    We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group I 41/a m d , which is predicted to be its first atomic phase. Our calculations show a band structure close to the free-electron-like limit due to the high electronic kinetic energy induced by pressure. Bands are properly described even in the independent electron approximation fully neglecting the electron-electron interaction. Linear-response harmonic calculations show a dynamically stable phonon spectrum with marked Kohn anomalies. Even if the electron-electron interaction has a minor role in the electronic bands, the inclusion of electronic exchange and correlation in the density response is essential to obtain a dynamically stable structure. Anharmonic effects, which are calculated within the stochastic self-consistent harmonic approximation, harden high-energy optical modes and soften transverse acoustic modes up to a 20% in energy. Despite a large impact of anharmonicity has been predicted in several high-pressure hydrides, here the superconducting critical temperature is barely affected by anharmonicity, as it is lowered from its harmonic 318 K value only to 300 K at 500 GPa. We attribute the small impact of anharmonicity on superconductivity to the absence of softened optical modes and the fairly uniform distribution of the electron-phonon coupling among the vibrational modes.

  12. Skyrmion-like states in two- and three-dimensional dynamical lattices

    SciTech Connect

    Kevrekidis, P. G.; Carretero-Gonzalez, R.; Frantzeskakis, D. J.; Diakonos, F. K.; Malomed, B. A.

    2007-02-15

    We construct, in discrete two-component systems with cubic nonlinearity, stable states emulating Skyrmions of the classical field theory. In the two-dimensional case, an analog of the baby Skyrmion is built on the square lattice as a discrete vortex soliton of a complex field [whose vorticity plays the role of the Skyrmion's winding number (WN)], coupled to a radial 'bubble' in a real lattice field. The most compact quasi-Skyrmion on the cubic lattice is composed of a nearly planar complex-field discrete vortex and a three-dimensional real-field bubble; unlike its continuum counterpart which must have WN=2, this stable discrete state exists with WN=1. Analogs of Skyrmions in the one-dimensional lattice are also constructed. Stability regions for all these states are found in an analytical approximation and verified numerically. The dynamics of unstable discrete Skyrmions (which leads to the onset of lattice turbulence) and their partial stabilization by external potentials are explored too.

  13. Dynamical screening in correlated electron systems—from lattice models to realistic materials

    NASA Astrophysics Data System (ADS)

    Werner, Philipp; Casula, Michele

    2016-09-01

    Recent progress in treating the dynamical nature of the screened Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We discuss approximate and exact methods for the solution of impurity models with retarded interactions, and explain how these models appear as auxiliary problems in various extensions of the dynamical mean field formalism. The current state of the field is illustrated with results from recent applications of these schemes to U-V Hubbard models and correlated materials.

  14. Dynamical screening in correlated electron systems-from lattice models to realistic materials.

    PubMed

    Werner, Philipp; Casula, Michele

    2016-09-28

    Recent progress in treating the dynamical nature of the screened Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We discuss approximate and exact methods for the solution of impurity models with retarded interactions, and explain how these models appear as auxiliary problems in various extensions of the dynamical mean field formalism. The current state of the field is illustrated with results from recent applications of these schemes to U-V Hubbard models and correlated materials. PMID:27440180

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

    SciTech Connect

    Huey-Wen Lin; Shigemi Ohta

    2006-07-23

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

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

    SciTech Connect

    LIN H.-W.; OHTA, S.

    2006-10-02

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  18. Anisotropic collective motion contributes to nuclear spin relaxation in crystalline proteins.

    PubMed

    Lewandowski, Józef R; Sein, Julien; Blackledge, Martin; Emsley, Lyndon

    2010-02-01

    A model for calculating the influence of anisotropic collective motions on NMR relaxation rates in crystalline proteins is presented. We show that small-amplitude (<10 degrees ) fluctuations may lead to substantial contributions to the (15)N spin-lattice relaxation rates and propose that the effect of domain motions should be included in solid-state NMR analyses of protein dynamics. PMID:19916496

  19. Multiscale crystal defect dynamics: a dual-lattice process zone model

    NASA Astrophysics Data System (ADS)

    Li, Shaofan; Ren, Bo; Minaki, Hiroyuki

    2014-05-01

    In this work, we present the theoretical and computational formulations of a multiscale crystal defect dynamics (MCDD) for the simulation of crystal defects at small scales. The main novelties of the proposed MCDD are: (1) We use the dual-lattice tessellation to construct a dual-lattice process zone model that can represent different types of crystal defects in a single crystal; (2) We adopt a fourth-order (four scales) hierarchical strain gradient theory to model constitutive behaviours of various defect process zones, in which the atomistic-informed higher order Cauchy-Born rule is employed, and (3) We employ the Barycentric finite element technique to construct finite element shape functions for polygonal and polyhedral process zone elements. The proposed MCDD method provides an efficient and viable alternative for both molecular dynamics and dislocation dynamics in simulations of defect evolutions such as void growth, dislocation nucleation, and fracture. In particular, MCDD offers a mesoscale description for dynamic lattice microstructure, defect microstructure, and their interactions. The method offers a possible solution for studying nanoscale and mesoscale crystalline plasticity.

  20. Pressure effect on elastic, lattice dynamic and superconducting behaviour of yttrium sulfide: A first principle study

    SciTech Connect

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

    2014-03-28

    First principles calculations have been carried out to analyze structural, elastic, and dynamic stability of yttrium sulphide (YS) under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of compression suggests the B1 → B2 transition at ∼49 GPa (the same transition occurs at ∼48 GPa at 300 K). Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state. The single crystal elastic constants derived from the energy strain method agree well with the experimental values. The activation barrier between B1 and B2 phases calculated at transition point is ∼17/mRy/f.u. Our lattice dynamic calculations show that at ambient condition, the B1 phase is lattice dynamically stable, and frequencies of phonon modes in different high symmetry directions of Brillouin zone agrees well with experimental values. The B2 phase also is dynamical stable at ambient condition as well as at ∼49 GPa, supporting our static lattice calculation. The effect of temperature on volume and bulk modulus of the YS in B1 phase has also been examined. The superconducting temperature of ∼2.78 K determine at zero pressure agrees well with experimental data. The effect of pressure is found to suppress the superconducting nature of this material.

  1. Dynamics of non-planar vortices in the classical 2D anisotropic heisenberg model at finite temperatures

    NASA Astrophysics Data System (ADS)

    Kamppeter, T.; Mertens, F. G.; Sánchez, Angel; Gronbech-Jensen, N.; Bishop, A. R.; Dominguez-Adame, F.

    The 2-dimensional anisotropic Heisenberg model with XY- or easy-plane symmetry bears non-planar vortices which exhibit a localized structure of the z-components of the spins around the vortex center. In order to study the dynamics of these vortices under thermal fluctuations we use the Landau-Lifshitz equation and add white noise and Gilbert damping. Using a collective variable theory we derive an equation of motion with stochastic forces which are shown to represent white noise with an effective diffusion constant. We compare the results with Langevin dynamics simulations for the Landau-Lifshitz equation and find three temperature regimes: For low temperatures the dynamics is described by a 3rd-order equation of motion, for intermediate temperatures by a 1st-order equation. For higher temperatures, but still below the Kosterlitz-Thouless transition temperature, the spontaneous appearance of vortex-antivortex pairs does not allow a single-particle description.

  2. Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

    DOE PAGESBeta

    Claudio, Tania; Stein, Niklas; Peterman, Nils; Stroppa, Daniel; Koza, Michael M.; Wiggers, Hartmut; Klobes, B.; Schierning, Gabi; Hermann, Raphael P.

    2015-10-26

    The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param-more » eter variations.« less

  3. Multistable particle-field dynamics in cavity-generated optical lattices

    NASA Astrophysics Data System (ADS)

    Winterauer, Dominik J.; Niedenzu, Wolfgang; Ritsch, Helmut

    2015-05-01

    Polarizable particles trapped in a resonator-sustained optical-lattice potential generate strong position-dependent backaction on the intracavity field. In the quantum regime, particles in different energy bands are connected to different intracavity light intensities and optical-lattice depths. This generates a highly nonlinear coupled particle-field dynamics. For a given pump strength and detuning, a factorizing mean-field approach predicts several self-consistent stationary solutions of strongly distinct photon numbers and motional states. Quantum Monte Carlo wave-function simulations of the master equation confirm these predictions and reveal complex multimodal photon-number and particle-momentum distributions. Using larger nanoparticles in such a setup thus constitutes a well-controllable playground to study nonlinear quantum dynamics and the buildup of macroscopic quantum superpositions at the quantum-classical boundary.

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

    NASA Astrophysics Data System (ADS)

    Held, M.; Kendl, A.

    2015-10-01

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

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

    PubMed

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

    2015-08-01

    The lattice dynamics of the silica polymorph [Formula: see text]-cristobalite has been investigated by a combination of diffuse and inelastic x-ray scattering and ab initio lattice dynamics calculations. Phonon dispersion relations and vibrational density of states are reported and the phonon eigenvectors analyzed by a detailed comparison of scattering intensities. The experimentally validated calculation is used to identify the vibration contributing most to the first peak in the density of vibrational states. The comparison of its displacement pattern to the silica polymorphs [Formula: see text]-quartz and coesite and to vitreous silica reveals a distinct similarity and allows for decisive conclusions on the vibrations causing the so-called Boson peak in silica glass. PMID:26173206

  6. Raman studies of lattice dynamics and phase transitions in barium strontium titanate thin films

    NASA Astrophysics Data System (ADS)

    Tenne, D. A.; Xi, X. X.; Li, Y. L.; Chen, L. Q.; Soukiassian, A.; Schlom, D. G.; Taylor, T. R.; Hansen, P. J.; Speck, J. S.; York, R. A.; Choosuwan, H.; He, Qi; Guo, R.; Bhalla, A. S.

    2004-03-01

    The lattice dynamics and phase transitions in Ba_xSr_1-xTiO3 (BST) thin films single crystals were studied by Raman spectroscopy. Our studies revealed essential differences in the lattice dynamical properties Ba_xSr_1-xTiO3 films and single crystals: Forbidden first order Raman scattering in BST films well above the bulk phase transition temperature where the crystals show the second order Raman features only; hardening of the soft phonon modes in films compared to crystals; significantly larger range of the E soft mode overdamping in films, which supposes an additional damping mechanism in films, not present in crystals. Lattice dynamics behavior in the BST films is similar to that of relaxor ferroelectrics. Analogously to the relaxors, the existence of polar nanoregions in the films at the above the bulk Curie-Weiss temperature explains the specific lattice-dynamical properties of BST films. The effect of strain on the phase transitions in Ba_xSr_1-xTiO3 thin films will also be discussed. In polycrystalline BST films grown on the substrates providing a systematic change in the thermal strain, it was found that the out-of-plane polarization is likely locked during the growth and cooling processes. This leads to a decreasing of the Tc with increasing tensile strain. In the epitaxial BaTiO3 films, the Raman studies show that the tetragonal-orthorhombic-rhombohedral phase transitions, characteristic of bulk BaTiO_3, are completely absent due to the presence of tensile strain. This is confirmed by a phase diagram for BaTiO3 film obtained from thermodynamic phase-field calculations.

  7. Dynamic aperture evaluation of the proposed lattices for the RHIC 2009 polarized proton run

    SciTech Connect

    Luo,Y.; Bai, M.; Beebe-Wang, J.; Fischer, W.; Montag, C.; Robert-Demolaize, G.; Satogata, T.; Tepikian, S.; Trbojevic, D.

    2009-01-02

    In the article we evaluate the dynamic apertures of the proposed lattices for the coming Relativistic Heavy Ion Collider (RHIC) 2009 polarized proton (pp) 100 GeV and 250 GeV runs. One goal of this study is to find out the appropriate {beta}* for the coming 2009 pp runs. Another goal is to study the effect of second order chromaticity correction in the RHIC pp runs.

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

    SciTech Connect

    Sharma, Anupam Deep; Sinha, M. M.

    2014-04-24

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

  9. Wave-packet dynamics on Chern-band lattices in a trap

    NASA Astrophysics Data System (ADS)

    Roy, Sthitadhi; Grushin, Adolfo G.; Moessner, Roderich; Haque, Masudul

    2015-12-01

    The experimental realization of lattices with Chern bands in ultracold-atom and photonic systems has motivated the study of time-dependent phenomena, such as spatial propagation, in lattices with nontrivial topology. We study the dynamics of Gaussian wave packets on the Haldane honeycomb Chern-band lattice model, in the presence of a harmonic trap. We focus on the transverse response to a force, which is due partly to the Berry curvature and partly to the transverse component of the energy band curvature. We evaluate the accuracy of a semiclassical description, which treats the wave packet as a point particle in both real and momentum space, in reproducing the motion of a realistic wave packet with finite extent. We find that, in order to accurately capture the wave-packet dynamics, the extent of the wave packet in momentum space needs to be taken into account: The dynamics is sensitive to the interplay of band dispersion and Berry curvature over the finite region of momentum (reciprocal) space where the wave packet has support. Moreover, if the wave packet is prepared with a finite initial momentum, the semiclassical analysis reproduces its motion as long as it has a large overlap with the eigenstates of a single band. The semiclassical description generally improves with increasing real-space size of the wave packet, as long as the external conditions (e.g., external force) remain uniform throughout the spatial extent of the wave packet.

  10. The filler-rubber interface in styrene butadiene nanocomposites with anisotropic silica particles: morphology and dynamic properties.

    PubMed

    Tadiello, L; D'Arienzo, M; Di Credico, B; Hanel, T; Matejka, L; Mauri, M; Morazzoni, F; Simonutti, R; Spirkova, M; Scotti, R

    2015-05-28

    Silica-styrene butadiene rubber (SBR) nanocomposites were prepared by using shape-controlled spherical and rod-like silica nanoparticles (NPs) with different aspect ratios (AR = 1-5), obtained by a sol-gel route assisted by a structure directing agent. The nanocomposites were used as models to study the influence of the particle shape on the formation of nanoscale immobilized rubber at the silica-rubber interface and its effect on the dynamic-mechanical behavior. TEM and AFM tapping mode analyses of nanocomposites demonstrated that the silica particles are surrounded by a rubber layer immobilized at the particle surface. The spherical filler showed small contact zones between neighboring particles in contact with thin rubber layers, while anisotropic particles (AR > 2) formed domains of rods preferentially aligned along the main axis. A detailed analysis of the polymer chain mobility by different time domain nuclear magnetic resonance (TD-NMR) techniques evidenced a population of rigid rubber chains surrounding particles, whose amount increases with the particle anisotropy, even in the absence of significant differences in terms of chemical crosslinking. Dynamic measurements demonstrate that rod-like particles induce stronger reinforcement of rubber, increasing with the AR. This was related to the self-alignment of the anisotropic silica particles in domains able to immobilize rubber. PMID:25899456

  11. Quantum correlation dynamics subjected to critical spin environment with short-range anisotropic interaction.

    PubMed

    Guo, J L; Zhang, X Z

    2016-01-01

    Short-range interaction among the spins can not only results in the rich phase diagram but also brings about fascinating phenomenon both in the contexts of quantum computing and information. In this paper, we investigate the quantum correlation of the system coupled to a surrounding environment with short-range anisotropic interaction. It is shown that the decay of quantum correlation of the central spins measured by pairwise entanglement and quantum discord can serve as a signature of quantum phase transition. In addition, we study the decoherence factor of the system when the environment is in the vicinity of the phase transition point. In the strong coupling regime, the decay of the decoherence factor exhibits Gaussian envelop in the time domain. However, in weak coupling limit, the quantum correlation of the system is robust against the disturbance of the magnetic field through optimal control of the anisotropic short-range interaction strength. Based on this, the effects of the short-range anisotropic interaction on the sudden transition from classical to quantum decoherence are also presented. PMID:27596050

  12. Quantum correlation dynamics subjected to critical spin environment with short-range anisotropic interaction

    PubMed Central

    Guo, J. L.; Zhang, X. Z.

    2016-01-01

    Short-range interaction among the spins can not only results in the rich phase diagram but also brings about fascinating phenomenon both in the contexts of quantum computing and information. In this paper, we investigate the quantum correlation of the system coupled to a surrounding environment with short-range anisotropic interaction. It is shown that the decay of quantum correlation of the central spins measured by pairwise entanglement and quantum discord can serve as a signature of quantum phase transition. In addition, we study the decoherence factor of the system when the environment is in the vicinity of the phase transition point. In the strong coupling regime, the decay of the decoherence factor exhibits Gaussian envelop in the time domain. However, in weak coupling limit, the quantum correlation of the system is robust against the disturbance of the magnetic field through optimal control of the anisotropic short-range interaction strength. Based on this, the effects of the short-range anisotropic interaction on the sudden transition from classical to quantum decoherence are also presented. PMID:27596050

  13. Probing spin dynamics from the Mott insulating to the superfluid regime in a dipolar lattice gas

    NASA Astrophysics Data System (ADS)

    de Paz, A.; Pedri, P.; Sharma, A.; Efremov, M.; Naylor, B.; Gorceix, O.; Maréchal, E.; Vernac, L.; Laburthe-Tolra, B.

    2016-02-01

    We analyze the spin dynamics of an out-of-equilibrium large spin dipolar atomic Bose gas in an optical lattice. We observe a smooth crossover from a complex oscillatory behavior to an exponential behavior throughout the Mott-to-superfluid transition. While both of these regimes are well described by our theoretical models, we provide data in the intermediate regime where dipolar interactions, contact interactions, and superexchange mechanisms compete. In this strongly correlated regime, spin dynamics and transport are coupled, which challenges theoretical models for quantum magnetism.

  14. Lattice Dynamics of EuO: Evidence for Giant Spin-Phonon Coupling.

    PubMed

    Pradip, R; Piekarz, P; Bosak, A; Merkel, D G; Waller, O; Seiler, A; Chumakov, A I; Rüffer, R; Oleś, A M; Parlinski, K; Krisch, M; Baumbach, T; Stankov, S

    2016-05-01

    Comprehensive studies of lattice dynamics in the ferromagnetic semiconductor EuO have been performed by a combination of inelastic x-ray scattering, nuclear inelastic scattering, and ab initio calculations. A remarkably large broadening of the transverse acoustic phonons was discovered at temperatures above and below the Curie temperature T_{C}=69  K. This result indicates a surprisingly strong momentum-dependent spin-phonon coupling induced by the spin dynamics in EuO. PMID:27203332

  15. Lattice dynamics and electronic structure of mixed halofluoride scintillators under high pressure

    SciTech Connect

    Kanchana, V.; Yedukondalu, N.; Vaitheeswaran, G.

    2015-06-24

    We report the structural, lattice dynamics and electronic structure of mixed halo-fluoride scintillators MClF (M = Ca, Sr) based on density functional theory within generalized gradient approximation. The pressure dependent structural parameters and zone centered phonon frequencies are in reasonable agreement with the available experimental data. Both the structures are dynamically stable up to 50 GPa. MClF compounds are found to have a direct band gap along Γ−Γ direction at ambient as well as under pressure. It is found that these materials can serve as good storage phosphors in the low pressure region from the calculated electronic structure and optical spectra.

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

    NASA Astrophysics Data System (ADS)

    Pichler, T.; Dalmonte, M.; Rico, E.; Zoller, P.; Montangero, S.

    2016-01-01

    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.

  17. Light-driven dynamic Archimedes spirals and periodic oscillatory patterns of topological solitons in anisotropic soft matter.

    PubMed

    Martinez, Angel; Smalyukh, Ivan I

    2015-02-23

    Oscillatory and excitable systems commonly exhibit formation of dynamic non-equilibrium patterns. For example, rotating spiral patterns are observed in biological, chemical, and physical systems ranging from organization of slime mold cells to Belousov-Zhabotinsky reactions, and to crystal growth from nuclei with screw dislocations. Here we describe spontaneous formation of spiral waves and a large variety of other dynamic patterns in anisotropic soft matter driven by low-intensity light. The unstructured ambient or microscope light illumination of thin liquid crystal films in contact with a self-assembled azobenzene monolayer causes spontaneous formation, rich spatial organization, and dynamics of twisted domains and topological solitons accompanied by the dynamic patterning of azobenzene group orientations within the monolayer. Linearly polarized incident light interacts with the twisted liquid crystalline domains, mimicking their dynamics and yielding patterns in the polarization state of transmitted light, which can be transformed to similar dynamic patterns in its intensity and interference color. This shows that the delicate light-soft-matter interaction can yield complex self-patterning of both. We uncover underpinning physical mechanisms and discuss potential uses. PMID:25836496

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

    NASA Astrophysics Data System (ADS)

    Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis G.

    2016-03-01

    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.

  19. Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites.

    PubMed

    Schouwink, P; Hagemann, H; Embs, J P; D'Anna, V; Černý, R

    2015-07-01

    The structural phase transitions occurring in a series of perovskite-type complex hydrides based on the tetrahydroborate anion BH4(-) are investigated by means of in situ synchrotron x-ray powder diffraction, vibrational spectroscopy, thermal methods and ab initio calculations in the solid state. Structural dynamics of the BH4 anion are followed with quasi-elastic neutron scattering. We show that unexpected temperature-induced lattice instabilities in perovskite-type ACa(BH4)3 (A = K, Rb, Cs) have their origin in close hydridic di-hydrogen contacts. The rich lattice dynamics lead to coupling between internal B-H vibrations and phonons, resulting in distortions in the high-temperature polymorph that are identical in symmetry to well-known instabilities in oxide perovskites, generally condensing at lower temperatures. It is found that anion-substitution BH4(-) <-> (X = Halide) can relax distortions in ACa(BH4)3 by eliminating coulomb repulsive H(-)···H(-) effects. The interesting nature of phase transition in ACa(BH4)3 enters an unexplored field of weak interactions in ceramic-like host lattices and is the principal motivation for this study. Close di-hydrogen contacts suggest new concepts to tailor crystal symmetries in complex hydride perovskites in the future. PMID:26076047

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

    NASA Astrophysics Data System (ADS)

    de Souza, David R.; Tomé, Tânia

    2010-03-01

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

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

    NASA Astrophysics Data System (ADS)

    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

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

    SciTech Connect

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

    2015-06-24

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

  3. Dynamic surface acoustic response to a thermal expansion source on an anisotropic half space.

    PubMed

    Zhao, Peng; Zhao, Ji-Cheng; Weaver, Richard

    2013-05-01

    The surface displacement response to a distributed thermal expansion source is solved using the reciprocity principle. By convolving the strain Green's function with the thermal stress field created by an ultrafast laser illumination, the complete surface displacement on an anisotropic half space induced by laser absorption is calculated in the time domain. This solution applies to the near field surface displacement due to pulse laser absorption. The solution is validated by performing ultrafast laser pump-probe measurements and showing very good agreement between the measured time-dependent probe beam deflection and the computed surface displacement. PMID:23654371

  4. Anisotropic Stokes drag and dynamic lift on spheres sedimenting in a nematic liquid crystal.

    PubMed

    Rovner, Joel B; Reich, Daniel H; Leheny, Robert L

    2013-02-19

    The motion of silica spheres with homeotropic anchoring sedimenting within nematic liquid crystal 4-cyano-4'-pentylbiphenyl (5CB) has been studied at low Ericksen number. The magnitude of the spheres' velocity depends on the angle θ between the far-field nematic director and the gravitational force, indicating an anisotropic Stokes drag. When the director is oriented at an oblique angle to the gravitational force, the velocity also acquires a component normal to the force, demonstrating the existence of a lift force generated by the fluid. The magnitude and direction of the velocity as functions of θ quantitatively obey theoretically predicted forms. PMID:23379634

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

    SciTech Connect

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

    2012-05-20

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

  6. Lattice Dynamics of Colloidal Crystals During Photopolymerization of Acrylic Monomer Matrix

    NASA Technical Reports Server (NTRS)

    Sunkara, H. B,; Penn, B. G.; Frazier, D. O.; Ramachandran, N.

    1998-01-01

    The photoinitiated bulk polymerization process, which has been used recently in the manufacture of solid optical diffraction filters, is examined to understand the dynamics of both the crystalline colloidal arrays (CCA) and the host monomer species. Our analysis indicates that volume shrinkage of the monomer, changes in the dielectric properties of the monomer, and inhomogeneities of polymerization reaction rate across the dispersion during the polymerization process, are the major contributors for observed lattice compression and lattice disorder of the CCA of silica spheres in polymerized acrylic/methacrylic ester films. The effect of orientation of photocell with respect to the radiation source on Bragg diffraction of CCA indicated the presence of convective stirring in the thin fluid system during the photopolymerization that deleteriously affects the periodic array structures. To devise reproducible and more efficient optical filters, experimental methods to minimize or eliminate convective instabilities in monomeric dispersions during polymerization are suggested.

  7. Dissipative dynamics of matter-wave solitons in a nonlinear optical lattice

    SciTech Connect

    Abdullaev, F. Kh.; Tomio, Lauro; Gammal, A.; Luz, H. L. F. da

    2007-10-15

    Dynamics and stability of solitons in two-dimensional (2D) Bose-Einstein condensates (BEC), with one-dimensional (1D) conservative plus dissipative nonlinear optical lattices, are investigated. In the case of focusing media (with attractive atomic systems), the collapse of the wave packet is arrested by the dissipative periodic nonlinearity. The adiabatic variation of the background scattering length leads to metastable matter-wave solitons. When the atom feeding mechanism is used, a dissipative soliton can exist in focusing 2D media with 1D periodic nonlinearity. In the defocusing media (repulsive BEC case) with harmonic trap in one direction and nonlinear optical lattice in the other direction, the stable soliton can exist. Variational approach simulations are confirmed by full numerical results for the 2D Gross-Pitaevskii equation.

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

    PubMed

    Bachelard, Romain; Kastner, Michael

    2013-04-26

    Dynamical properties of lattice systems with long-range pair interactions, decaying like 1/r(α) with the distance r, are investigated, in particular the time scales governing the relaxation to equilibrium. Upon varying the interaction range α, we find evidence for the existence of a threshold at α=d/2, dependent on the spatial dimension d, at which the relaxation behavior changes qualitatively and the corresponding scaling exponents switch to a different regime. Based on analytical as well as numerical observations in systems of vastly differing nature, ranging from quantum to classical, from ferromagnetic to antiferromagnetic, and including a variety of lattice structures, we conjecture this threshold and some of its characteristic properties to be universal. PMID:23679698

  9. Study on the Lattice Dynamics of the Argyrodite Ag8GeTe6

    NASA Astrophysics Data System (ADS)

    Hitchcock, Dale; Thompson, Emily; He, Jian; Bredesen, Isaac; Keppends, Veelre; Mandrus, David

    2014-03-01

    Ag8GeTe6 was initially studied as a super ionic-electronic mixed conductor in the 1970s, and more recently has attracted new interest for its thermoelectric performance. A key to the desirable thermoelectric performance of Ag8GeTe6 is its exceptionally low lattice thermal conductivity (~ 0.25W/m*K at 300K), which is intimately related to its structure, consecutive structural instabilities, and unusual lattice dynamics (e.g., anharmonicity). In this work, we have studied Ag8GeTe6 by means of thermal conductivity, electrical conductivity, Seebeck coefficient, Hall coefficient, magnetic susceptibility, resonant ultrasound spectroscopy (RUS), photoacoustic spectroscopy, and synchrotron x-ray diffraction at low temperatures in order to further understand the coexistence of mixed conduction and high thermoelectric performance at elevated temperatures. This work is supported by NSF DMR 1307740.

  10. A lattice-based MRF model for dynamic near-regular texture tracking.

    PubMed

    Lin, Wen-Chieh; Liu, Yanxi

    2007-05-01

    A near-regular texture (NRT) is a geometric and photometric deformation from its regular origin--a congruent wallpaper pattern formed by 2D translations of a single tile. A dynamic NRT is an NRT under motion. Although NRTs are pervasive in man-made and natural environments, effective computational algorithms for NRTs are few. This paper addresses specific computational challenges in modeling and tracking dynamic NRTs, including ambiguous correspondences, occlusions, and drastic illumination and appearance variations. We propose a lattice-based Markov-Random-Field (MRF) model for dynamic NRTs in a 3D spatiotemporal space. Our model consists of a global lattice structure that characterizes the topological constraint among multiple textons and an image observation model that handles local geometry and appearance variations. Based on the proposed MRF model, we develop a tracking algorithm that utilizes belief propagation and particle filtering to effectively handle the special challenges of the dynamic NRT tracking without any assumption on the motion types or lighting conditions. We provide quantitative evaluations of the proposed method against existing tracking algorithms and demonstrate its applications in video editing. PMID:17356199

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

    NASA Astrophysics Data System (ADS)

    Deviren, Şeyma Akkaya; Deviren, Bayram

    2016-03-01

    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.

  12. Passivation dynamics in the anisotropic deposition and stripping of bulk magnesium electrodes during electrochemical cycling

    SciTech Connect

    Wetzel, David J.; Malone, Marvin A.; Haasch, Richard T.; Meng, Yifei; Vieker, Henning; Hahn, Nathan; Golzhauser, Armin; Zuo, Jian-Min; Zavadil, Kevin R.; Gewirth, Andrew A.; Nuzzo, Ralph G.

    2015-08-10

    Rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, though little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pit densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. Finally, the passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.

  13. Passivation Dynamics in the Anisotropic Deposition and Stripping of Bulk Magnesium Electrodes During Electrochemical Cycling.

    PubMed

    Wetzel, David J; Malone, Marvin A; Haasch, Richard T; Meng, Yifei; Vieker, Henning; Hahn, Nathan T; Gölzhäuser, Armin; Zuo, Jian-Min; Zavadil, Kevin R; Gewirth, Andrew A; Nuzzo, Ralph G

    2015-08-26

    Although rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pit densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. The passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte. PMID:26258957

  14. The Design, Synthesis, and Study of Solid-State Molecular Rotors: Structure/Function Relationships for Condensed-Phase Anisotropic Dynamics

    NASA Astrophysics Data System (ADS)

    Vogelsberg, Cortnie Sue

    Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently

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

    SciTech Connect

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

    2011-03-28

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

  16. Simulation of the many-body dynamical quantum Hall effect in an optical lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Dan-Wei; Yang, Xu-Chen

    2016-05-01

    We propose an experimental scheme to simulate the many-body dynamical quantum Hall effect with ultra-cold bosonic atoms in a one-dimensional optical lattice. We first show that the required model Hamiltonian of a spin-1/2 Heisenberg chain with an effective magnetic field and tunable parameters can be realized in this system. For dynamical response to ramping the external fields, the quantized plateaus emerge in the Berry curvature of the interacting atomic spin chain as a function of the effective spin-exchange interaction. The quantization of this response in the parameter space with the interaction-induced topological transition characterizes the many-body dynamical quantum Hall effect. Furthermore, we demonstrate that this phenomenon can be observed in practical cold atom experiments with numerical simulations.

  17. Resonant collective dynamics of the weakly pinned soliton lattice in a monoaxial chiral helimagnet

    NASA Astrophysics Data System (ADS)

    Kishine, Jun-ichiro; Proskurin, I.; Bostrem, I. G.; Ovchinnikov, A. S.; Sinitsyn, Vl. E.

    2016-02-01

    We study the spin dynamics of a confined chiral soliton lattice whose ends are weakly held. We demonstrate that in this case the system possesses its own resonant frequency. To study features of the resonant dynamics, we analyze the collective motion of the system driven by an oscillating magnetic field directed along the chiral axis. By using the method of collective coordinates we find analytically the resonant frequency and verify the result by numerical simulation of the spin dynamics with the aid of Landau-Lifshitz-Gilbert equations. The numerical simulation shows an appearance of the asymmetric profile of the frequency response function with increasing ac field, which is typical for a nonlinear resonance. To give an explanation of this behavior, we invoke the multiple-time-scale method and predict an emergence of hysteresis phenomena. We also demonstrate that the spin-motive force is strongly amplified by the resonant oscillations.

  18. Phase transitions and damage spreading in a nonequilibrium lattice gas model with mixed dynamic rules

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    Phase transitions and damage spreading for a lattice gas model with mixed driven lattice gas (DLG)-Glauber dynamics are studied by means of Monte Carlo simulations. In order to control the number of sites updated according to the nonconservative Glauber dynamics, a parameter pɛ [ 0 , 1 ] is defined. In this way, for p = 0 the system corresponds to the DLG model with biased Kawasaki conservative dynamics, while for p = 1 it corresponds to the Ising model with Glauber dynamics. The results obtained show that the introduction of nonconservative dynamics dramatically affects the behavior of the DLG model, leading to the existence of Ising-like phase transitions from fully occupied to disordered states. The short-time dynamics results suggest that this transition is second order for values of p = 0.1 and p > 0.6 and first order for 0.1 < p ≤ 0.6. On the other hand, damage always spreads within the investigated temperature range and reaches a saturation value Dsat that depends on the system size, the temperature, and p. The value of Dsat in the thermodynamic limit is estimated by performing a finite-size analysis. For p < 0.6 the results show a change in the behavior of Dsat with temperature, similar to those reported for the pure (p = 0) DLG model. However, for p ≥ 0.6 the data remind us of the Ising (p = 1) curves. In each case, a damage temperature TD(p) can be defined as the value where either Dsat reaches a maximum or it becomes nonzero. This temperature is, within error bars, similar to the reported values of the temperatures that characterize the mentioned phase transitions.

  19. The dynamic critical properties of the spin-2 Ising model on a bilayer square lattice

    NASA Astrophysics Data System (ADS)

    Temizer, Ümüt; Yarar, Semih; Tülek, Mesimi

    2016-05-01

    The spin-2 Ising model is investigated for the ferromagnetic/ferromagnetic (FM/FM), antiferromagnetic/ferromagnetic (AFM/FM) and antiferromagnetic/antiferromagnetic (AFM/AFM) interactions on the two-layer square lattice by using the Glauber-type stochastic dynamics. The system is in contact with a heat bath at temperature T, and the exchange of energy with the heat bath occurs via one-spin flip. By employing the Master equation and Glauber transition rates, the dynamic equations of the system are obtained. These equations are solved by using the numerical methods. First, we investigate the average order parameters as a function of the time to find the phases in the system. Then, the temperature-dependence of the dynamic order parameters is examined to obtain the dynamic phase transition temperatures. The dynamic phase diagrams are presented on the different planes. According to the values of the system parameters, a variety of dynamic critical points such as tricritical point, triple point, quadruple point, critical end point, double critical end point, zero-temperature critical point, multicritical point and tetracritical point are obtained. The reentrant behavior is seen in the system for the AFM/AFM interaction. Finally, we also investigate the influence of the oscillating field frequency on the dynamic phase diagrams in detail.

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

    NASA Astrophysics Data System (ADS)

    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.

  1. Intentional anisotropic strain relaxation in (112{sup ¯}2) oriented Al{sub 1−x}In{sub x}N one-dimensionally lattice matched to GaN

    SciTech Connect

    Buß, E. R. Rossow, U.; Bremers, H.; Hangleiter, A.; Meisch, T.; Caliebe, M.; Scholz, F.

    2014-09-22

    We report on (112{sup ¯}2) oriented Al{sub 1−x}In{sub x}N grown by low pressure metal organic vapor phase epitaxy on (112{sup ¯}2) GaN templates on patterned r-plane sapphire. The indium incorporation efficiency as well as the growth rate of (112{sup ¯}2) oriented layers are similar to c-plane oriented Al{sub 1−x}In{sub x}N layers. Deposition of thick Al{sub 1−x}In{sub x}N layers does not lead to additional roughening like in case of c-plane oriented Al{sub 1−x}In{sub x}N. Independent of the thickness, the degree of relaxation of layers lattice matched in m-direction is in the range of 33%–45% in [112{sup ¯}3{sup ¯}]-direction. Associated with the relaxation in [112{sup ¯}3{sup ¯}]-direction, there is a tilt of the Al{sub 1−x}In{sub x}N layers around the [11{sup ¯}00] axis due to slip of threading dislocations on the basal (0001)-plane. Relaxation in m-direction is not observable for layers lattice matched in [112{sup ¯}3{sup ¯}] direction. The possibility to adjust the lattice parameter of AlInN in [112{sup ¯}3{sup ¯}] direction without changing the lattice parameter in m-direction by anisotropic strain relaxation opens up opportunities for subsequent growth of optically active structures. One possibility is to form relaxed buffer layers for GaInN quantum well structures.

  2. Dispersion and shear-induced orientation of anisotropic nanoparticle filled polymer nanocomposites: insights from molecular dynamics simulation.

    PubMed

    Zheng, Zijian; Wang, Zixuan; Wang, Lu; Liu, Jun; Wu, Youping; Zhang, Liqun

    2016-07-01

    Although a large number of studies have been performed to study the dispersion behavior of spherical nanoparticles (NPs) in the polymer matrix, little effort has been directed to anisotropic NPs via simulation, which is convenient for controlling the physical parameters compared to experiment. In this work we adopt molecular dynamics simulation to study polymer nanocomposites filled with anisotropic NPs such as graphene and carbon nanotubes (CNTs). We investigate the effects of the grafting position, grafting density, the length and flexibility of the grafted chains on the dispersion of graphene and CNTs. In particular, we find that when the grafting position is located on the surface center of the graphene or the middle of the CNT, the dispersion state is the best, leading to the greatest stress-strain behavior. Meanwhile, the mechanical property can be further strengthened by introducing chemical couplings in the interfacial region, by chemically tethering the grafted chains to the matrix chains. To monitor the processing effect, we exert a dynamic periodic shear deformation in the x direction with its gradient in the y direction. Polymer chains are found to align in the x direction, graphene sheets align in the xoz plane and CNTs orientate in the z direction. We study the effects of the shear amplitude, the shear frequency, polymer-NP interaction strength and volume fraction of NPs on the stress-strain behavior. We also observe that the relaxation process following the shear deformation deteriorates the mechanical performance, resulting from the disorientation of polymer chains and NPs. In general, this work could provide valuable guidance in manipulating the distribution and alignment of graphene and CNTs in the polymer matrix. PMID:27196704

  3. Dispersion and shear-induced orientation of anisotropic nanoparticle filled polymer nanocomposites: insights from molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Zheng, Zijian; Wang, Zixuan; Wang, Lu; Liu, Jun; Wu, Youping; Zhang, Liqun

    2016-07-01

    Although a large number of studies have been performed to study the dispersion behavior of spherical nanoparticles (NPs) in the polymer matrix, little effort has been directed to anisotropic NPs via simulation, which is convenient for controlling the physical parameters compared to experiment. In this work we adopt molecular dynamics simulation to study polymer nanocomposites filled with anisotropic NPs such as graphene and carbon nanotubes (CNTs). We investigate the effects of the grafting position, grafting density, the length and flexibility of the grafted chains on the dispersion of graphene and CNTs. In particular, we find that when the grafting position is located on the surface center of the graphene or the middle of the CNT, the dispersion state is the best, leading to the greatest stress–strain behavior. Meanwhile, the mechanical property can be further strengthened by introducing chemical couplings in the interfacial region, by chemically tethering the grafted chains to the matrix chains. To monitor the processing effect, we exert a dynamic periodic shear deformation in the x direction with its gradient in the y direction. Polymer chains are found to align in the x direction, graphene sheets align in the xoz plane and CNTs orientate in the z direction. We study the effects of the shear amplitude, the shear frequency, polymer–NP interaction strength and volume fraction of NPs on the stress–strain behavior. We also observe that the relaxation process following the shear deformation deteriorates the mechanical performance, resulting from the disorientation of polymer chains and NPs. In general, this work could provide valuable guidance in manipulating the distribution and alignment of graphene and CNTs in the polymer matrix.

  4. Visualization of anisotropic-isotropic phase transformation dynamics in battery electrode particles

    PubMed Central

    Wang, Jiajun; Karen Chen-Wiegart, Yu-chen; Eng, Christopher; Shen, Qun; Wang, Jun

    2016-01-01

    Anisotropy, or alternatively, isotropy of phase transformations extensively exist in a number of solid-state materials, with performance depending on the three-dimensional transformation features. Fundamental insights into internal chemical phase evolution allow manipulating materials with desired functionalities, and can be developed via real-time multi-dimensional imaging methods. Here, we report a five-dimensional imaging method to track phase transformation as a function of charging time in individual lithium iron phosphate battery cathode particles during delithiation. The electrochemically driven phase transformation is initially anisotropic with a preferred boundary migration direction, but becomes isotropic as delithiation proceeds further. We also observe the expected two-phase coexistence throughout the entire charging process. We expect this five-dimensional imaging method to be broadly applicable to problems in energy, materials, environmental and life sciences. PMID:27516044

  5. Visualization of anisotropic-isotropic phase transformation dynamics in battery electrode particles.

    PubMed

    Wang, Jiajun; Karen Chen-Wiegart, Yu-Chen; Eng, Christopher; Shen, Qun; Wang, Jun

    2016-01-01

    Anisotropy, or alternatively, isotropy of phase transformations extensively exist in a number of solid-state materials, with performance depending on the three-dimensional transformation features. Fundamental insights into internal chemical phase evolution allow manipulating materials with desired functionalities, and can be developed via real-time multi-dimensional imaging methods. Here, we report a five-dimensional imaging method to track phase transformation as a function of charging time in individual lithium iron phosphate battery cathode particles during delithiation. The electrochemically driven phase transformation is initially anisotropic with a preferred boundary migration direction, but becomes isotropic as delithiation proceeds further. We also observe the expected two-phase coexistence throughout the entire charging process. We expect this five-dimensional imaging method to be broadly applicable to problems in energy, materials, environmental and life sciences. PMID:27516044

  6. Dynamic analysis of rotor flex-structure based on nonlinear anisotropic shell models

    NASA Astrophysics Data System (ADS)

    Bauchau, Olivier A.; Chiang, Wuying

    1991-05-01

    In this paper an anisotropic shallow shell model is developed that accommodates transverse shearing deformations and arbitrarily large displacements and rotations, but strains are assumed to remain small. Two kinematic models are developed, the first using two DOF to locate the direction of the normal to the shell's midplane, the second using three. The latter model allows for an automatic compatibility of the shell model with beam models. The shell model is validated by comparing its predictions with several benchmark problems. In actual helicopter rotor blade problems, the shell model of the flex structure is shown to give very different results shown compared to beam models. The lead-lag and torsion modes in particular are strongly affected, whereas flapping modes seem to be less affected.

  7. Effect of mechanical boundary conditions on the dynamic and static properties of a strongly anisotropic ferromagnet

    SciTech Connect

    Gorelikov, G. A.; Fridman, Yu. A.

    2013-07-15

    The spectra of coupled magnetoelastic waves in a semi-infinite strongly anisotropic easy-plane ferromagnet with a rigidly fixed face are analyzed for two variants of fixation (in the basal plane and perpendicularly to it). The phase states of the system are determined. Differences in the phase diagrams and elementary excitation spectra depending on the choice of the sample fixation plane are considered. When rotational invariance is taken into account, the nonreciprocity effect for the velocities of sound in a crystal appears. It is shown that the velocity of sound in the sample considerably depends on the symmetry of the imposed mechanical boundary conditions. The phase diagrams of the system under investigation are presented.

  8. Lattice design and beam dynamics studies for the PLS-II

    NASA Astrophysics Data System (ADS)

    Shin, S.; Kim, D.; Hwang, I.; Kim, M.; Choi, J.; Liu, G.; Hou, J.; Chunjarean, S.; Kim, K.-R.; Huang, J.; Nam, S.

    2013-08-01

    Pohang Light Source (PLS) [1] had operated for 14 year successfully. To meet the request of the increasing user community, the PLS-II that is the upgrade project of PLS have been carried out. Main design goals of the PLS-II lattice are to increase beam energy to 3 GeV, to increase number of insertion devices by factor of two (20 IDs), to increase beam current to 400 mA and to reduce beam emittance below 10 nm with existing PLS tunnel and injection system. Following the desired design criteria, DBA lattice had been chosen such that the full storage ring includes 12 long straight sections and 12 short straight sections for installation of insertion devices with keeping beam emittance as small as possible. Through the six months of commissioning in the later half of 2011 and user operation in full period of 2012, we have successfully operated 14 insertion devices operation and top-up operation with 200 mA beam current and 5.8 nm beam emittance. It is especially important that good understanding of the machine operation and limitations can be achieved by comparison of experimental and simulation data during realizing final PLS-II goal and stable operation. Therefore, this paper describes the results of lattice design and beam dynamics studies for the PLS-II [2,3].

  9. Lattice dynamics of MgO at high pressure: theory and experiment.

    PubMed

    Ghose, Subrata; Krisch, Michael; Oganov, Artem R; Beraud, Alexandre; Bosak, Alexey; Gulve, Revansidha; Seelaboyina, Raghunandan; Yang, Hexiong; Saxena, Surendra K

    2006-01-27

    The longitudinal acoustic and optical phonon branches along the Gamma-X direction of MgO at 35 GPa have been determined by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived thermodynamic properties, such as the specific heat CV and the entropy S are in very good accord with values obtained from a thermodynamically assessed data set involving measured data on molar volume, heat capacity at constant pressure, bulk modulus and thermal expansion. PMID:16486728

  10. Generalized Courant-Snyder Theory for Charged-Particle Dynamics in General Focusing Lattices

    NASA Astrophysics Data System (ADS)

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

    2013-09-01

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

  11. Lattice dynamical study of Raman and infrared modes in Mg2SiO4

    NASA Astrophysics Data System (ADS)

    Kaur, Harleen; Jindal, Ruby; Sinha, M. M.

    2016-05-01

    Vibrational studies on Raman and infrared active phonons in orthorhombic phase for Mg2SiO4 have been made by applying a short range force constant model. The lattice dynamical calculations were carried out by Wilson's GF matrix method by normal coordinate analysis of Mg2SiO4 having space group Pbnm in orthorhombic phase. The calculations have been made with fifteen stretching and eleven bending force constants. The calculated values of Raman and infrared phonons are in good agreement with the experimental results. The contribution of each force constant towards the zone centre phonons has been determined in terms of potential energy distribution.

  12. Coherent Dynamics in Dressed Optical Lattices Beyond the Born-Oppenheimer Approximation

    NASA Astrophysics Data System (ADS)

    Reeves, Jeremy; Krinner, Ludwig; Stewart, Mike; Pazmino, Arturo; Schneble, Dominik

    2015-05-01

    Usual treatments of matter-wave diffraction assume that the zero-point energy in the diffracting potential is much smaller than the gap between the dressed levels. However, in near-resonant weak-driving scenarios, zero-point motion can mix the adiabatic dressed states, making the diffracting potentials highly non-adiabatic, such that the usual Born-Oppenheimer approximation for the external and internal degrees of freedom no longer applies. We model the dynamics of a matter wave in a microwave-coupled state-dependent lattice in this regime, and quantify the importance of these effects on recent experiments. Supported by NSF grant PHY-1205894.

  13. Volumetric Lattice Boltzmann Simulation for Fluid dynamics and Turbulence in Practical Syringes

    NASA Astrophysics Data System (ADS)

    Lima, Everton; Deep, Debanjan; Yu, Huidan (Whitney)

    2012-11-01

    We conduct numerical experiments to study fluid dynamics and turbulence in syringes using volumetric lattice Boltzmann method (VLBM) that is developed for dealing with arbitrary moving boundaries. Several common used medical syringes are used to predict the efficiency and safety of syringes experiencing low flow infusion rates. It is found that smaller size syringes reach a steady flow rate much sooner than larger ones, which are in quantitative agreement with experimental results. The relation between the syringe size and its steady flow rate is revealed. At low flow rates, corner vortices are observed. We explore conditions that lead to turbulent flow aiming to aid safer syringe application in nursing practices.

  14. Observation of low-energy excitations in NbD: A simple lattice-dynamical model

    NASA Astrophysics Data System (ADS)

    Magerl, A.; Rowe, J. M.; Richter, D.

    1981-02-01

    A tentative explanation of the 18-19 meV peaks recently observed in NbD0.85 is presented. These peaks are attributed to the presence of flat optical modes in the lattice dynamics of β-phase NbD. These modes have significant structure factors over the whole pseudocubic zone in a multidomain crystal, mainly as a result of a large deuterium amplitude. Similar peaks in the α' phase of NbD0.85 can also be explained as a "resonant interaction" where the broadening is due to the increased disorder.

  15. Passivation dynamics in the anisotropic deposition and stripping of bulk magnesium electrodes during electrochemical cycling

    DOE PAGESBeta

    Wetzel, David J.; Malone, Marvin A.; Haasch, Richard T.; Meng, Yifei; Vieker, Henning; Hahn, Nathan; Golzhauser, Armin; Zuo, Jian-Min; Zavadil, Kevin R.; Gewirth, Andrew A.; et al

    2015-08-10

    Rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, though little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pitmore » densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. Finally, the passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.« less

  16. Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations.

    PubMed

    Choudhary, Ashu; Chandra, Amalendu

    2016-02-17

    The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke-Lee-Yang-Parr) and dispersion corrected BLYP-D functionals. The main focus has been to look at the influence of π-hydrogen-bonding and hydrophobic interactions on the distance and angle resolved various structural and dynamic properties of solvation shell. The structure of hydration shell water molecules around benzene is found to be highly anisotropic as revealed by the radial distribution functions of different conical regions and joint radial/angular distribution functions. The benzene-water dimer potential energy curves are calculated for a variety of orientations of water along the axial and equatorial directions for both BLYP and BLYP-D functionals. The simulation results of the hydration shell structure of benzene, particularly the axial and equatorial benzene-water RDFs are discussed based on the differences in the benzene-water potential energies for different orientations and functionals. The inter-particle distance/angle correlations show an enhanced water structure in the solvation shell of benzene compared to that between the solvation shell and bulk and also between the bulk molecules. On average, a single πH-bond is found to be formed between water and benzene in the 45° axial conical region of the solvation shell. The πH-bonded water molecules are found to have faster translational dynamics and also found to follow a fast jump mechanism of reorientation to change their hydrogen bonded partners. The presence of π-hydrogen-bonded water makes the overall dynamics of the axial region faster than that of the equatorial region where the water molecules are hydrophobically solvated and hydrogen bonded to other water molecules. PMID:26847163

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  18. Charm spectroscopy on dynamical 2+1 flavor domain wall fermion lattices with a relativistic heavy quark action

    SciTech Connect

    Min Li; Huey-Wen Lin

    2007-10-01

    We present a preliminary calculation of the charmonium spectrum using the dynamical 2+1 flavor $24^3\\times 64$ domain wall fermion lattice configurations generated by the RBC and UKQCD collaborations. We use the relativistic heavy quark action with 3 parameters non-perturbatively determined by matching to experimental quantities. Chiral extrapolation is done on four light sea quark masses from 0.005 to 0.03, with $m_s=0.04$ and $m_{res}=0.003$. We can either predict meson masses assuming the lattice spacing is known from other methods, or calculate the lattice spacing using those quantities.

  19. Field-induced dynamical properties of the XXZ model on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Maksimov, P. A.; Chernyshev, A. L.

    2016-01-01

    We present a comprehensive 1 /S study of the field-induced dynamical properties of the nearest-neighbor XXZ antiferromagnet on a honeycomb lattice using the formalism of nonlinear spin-wave theory developed for this model. The external magnetic field controls spin frustration in the system and induces noncollinearity of the spin structure, which is essential for the two-magnon decay processes. Our results include an intriguing field-evolution of the regions of the Brillouin zone wherein decays of spin excitations are prominent, a detailed classification of the decay channels involving magnons from both excitation branches, and a thorough analysis of the singularities in the magnon spectra due to coupling to the two-magnon continuum, all of which are illustrated for several field and anisotropy values. We highlight a number of features related to either the non-Bravais nature of the lattice or the existence of the Dirac-like points in the spectrum. In addition, the asymptotic behavior of the decay rates near high-symmetry points is analyzed in detail. The inelastic neutron-scattering spin-spin structure factor is obtained in the leading 1 /S order and is shown to exhibit qualitatively distinct fingerprints of the decay-induced magnon dynamics such as quasiparticle peaks broadened by decays and strong spectral weight redistribution.

  20. Spectral validation of the Whitham equations for periodic waves of lattice dynamical systems

    NASA Astrophysics Data System (ADS)

    Kabil, Buğra; Rodrigues, L. Miguel

    2016-02-01

    In the present contribution we investigate some features of dynamical lattice systems near periodic traveling waves. First, following the formal averaging method of Whitham, we derive modulation systems expected to drive at main order the time evolution of slowly modulated wavetrains. Then, for waves whose period is commensurable to the lattice, we prove that the formally-derived first-order averaged system must be at least weakly hyperbolic if the background waves are to be spectrally stable, and, when weak hyperbolicity is met, the characteristic velocities of the modulation system provide group velocities of the original system. Historically, for dynamical evolutions obeying partial differential equations, this has been proved, according to increasing level of algebraic complexity, first for systems of reaction-diffusion type, then for generic systems of balance laws, at last for Hamiltonian systems. Here, for their semi-discrete counterparts, we give at once simultaneous proofs for all these cases. Our main analytical tool is the discrete Bloch transform, a discrete analogue to the continuous Bloch transform. Nevertheless, we needed to overcome the absence of genuine space-translation invariance, a key ingredient of continuous analyses.

  1. Ultrafast coherent lattice and incoherent carrier dynamics in bismuth: time-domain results

    NASA Astrophysics Data System (ADS)

    Chekalin, S. V.; Melnikov, A. A.; Misochko, O. V.

    2014-09-01

    The investigations of transient electronic processes and their influence on coherent lattice dynamics in Bi by different femtosecond spectroscopy methods are reviewed. The results of broadband optical, x-ray, and ultrashort electron beam probes in the study of coherent phonons and incoherent carrier dynamics are compared. Some coherent phonon peculiarities arising at high excitation are described. The difference between phonons of different symmetries and various generation mechanisms are discussed, highlighting their assignment to the decay of particular excited electronic states of bismuth. Data analysis revealed significant wavevector dependence of electron-hole and electron-phonon coupling strength along the Г-T direction of the Brillouin zone. Comparison of the coherent amplitude as a function of the pump photon wavelength from 400 to 2500 nm for two different in symmetry Eg and A1g phonon modes with respective spontaneous resonance Raman profiles revealed that their generation mechanisms are quite distinct. Displacive excitation, which is the main mechanism for the generation of coherent A1g phonons, cannot be reduced to the Raman scattering responsible for the generation of lower symmetry coherent lattice modes.

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

    SciTech Connect

    Wu, Xia Cheng, Wen

    2014-09-28

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

  3. Critical dynamics of the jamming transition in one-dimensional nonequilibrium lattice-gas models

    NASA Astrophysics Data System (ADS)

    Priyanka; Jain, Kavita

    2016-04-01

    We consider several one-dimensional driven lattice-gas models that show a phase transition in the stationary state between a high-density fluid phase in which the typical length of a hole cluster is of order unity and a low-density jammed phase where a hole cluster of macroscopic length forms in front of a particle. Using a hydrodynamic equation for an interface growth model obtained from the driven lattice-gas models of interest here, we find that in the fluid phase, the roughness exponent and the dynamic exponent that, respectively, characterize the scaling of the saturation width and the relaxation time of the interface with the system size are given by the Kardar-Parisi-Zhang exponents. However, at the critical point, we show analytically that when the equal-time density-density correlation function decays slower than inverse distance, the roughness exponent varies continuously with a parameter in the hop rates, but it is one-half otherwise. Using these results and numerical simulations for the density-density autocorrelation function, we further find that the dynamic exponent z =3 /2 in all cases.

  4. A comparison of lattice-Boltzmann and Brownian dynamics simulations of dilute polymer solutions

    NASA Astrophysics Data System (ADS)

    Ladd, Tony; Kekre, Rahul; Butler, Jason

    2008-11-01

    We have compared lattice-Boltzmann and Brownian dynamics simulations of a single flexible polymer, in isolation and in confined geometries. In the case of the isolated chain we find agreement to within 1% in the diffusion coefficient and the Rouse mode relaxation times. We have obtained good agreement for the concentration profiles in a bounded shear flow, but the Brownian dynamics simulations currently use a superposition of the hydrodynamic fields generated by the walls. We expect to know the effects of the inter-wall correction by the time of the meeting. We have gone to some lengths to match the conditions of both simulations as closely as possible. We use identical potential parameters and correct for the differences between the periodic boundaries used in the LB simulations and the unbounded domains used in the BD simulations. We use very long runs, of the order of 10000 times the longest relaxation time, to reduce the statistical uncertainties to less than 0.1%. We find excellent agreement in the relaxation times over a wide range of temperatures and fluid viscosity. The most quantitative agreement is achieved in the weak coupling limit, where the hydrodynamic radius of the monomers is less than one quarter of the lattice spacing.

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

    SciTech Connect

    Quevedo, W.; Busse, G.; Hallmann, J.; More, R.; Petri, M.; Rajkovic, I.; Krasniqi, F.; Rudenko, A.; Tschentscher, T.; Stojanovic, N.; Duesterer, S.; Treusch, R.; Tolkiehn, M.; Techert, S.

    2012-11-01

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

  6. Lattice dynamics and anomalous softening in the YbFe4Sb12 skutterudite

    SciTech Connect

    Mochel, A.; Sergueev, I.; Wille, H. -C.; Voigt, J.; Prager, M.; Stone, Matthew B; Sales, Brian C; Guguchia, Z.; Shengelaya, A.; Keppens, V.; Hermann, Raphael P.

    2011-01-01

    The lattice dynamics of the filled skutterudite YbFe{sub 4}Sb{sub 12} was studied by resonant ultrasound spectroscopy and an anomalous softening in the temperature dependence of the elastic constants at {approx}50 K was observed. This anomaly can not be explained by the dynamics of the filler, in contrast to other filled skutterudites. We have further investigated the origin of this anomaly using macroscopic and microscopic measurements. A rearrangement of the spectral weight of the Yb phonon states was observed in the temperature dependence of the density of phonon states, obtained by inelastic neutron scattering. We suggest that the anomaly is due to a change of the Yb valence state and that the anomaly and the phonon spectral weight rearrangement have the same origin.

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

    NASA Technical Reports Server (NTRS)

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

    1974-01-01

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

  8. Dynamics of pedestrians in regions with no visibility— A lattice model without exclusion

    NASA Astrophysics Data System (ADS)

    Cirillo, Emilio N. M.; Muntean, Adrian

    2013-09-01

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

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

    SciTech Connect

    Chui, C. P.; Zhou, Yan

    2014-03-15

    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.

  10. Effects of viscoelasticity on droplet dynamics and break-up in microchannels: a Lattice Boltzmann study

    NASA Astrophysics Data System (ADS)

    Gupta, Anupam

    2015-11-01

    The effects of viscoelasticity on the dynamics and break-up of liquid threads in microfluidic devices, i.e., T-junctions & Cross-Junction, are investigated using numerical simulations of dilute polymeric solutions for a wide range of Capillary numbers (Ca), i.e., changing the balance between the viscous forces and the surface tension at the interface. A Navier-Stokes (NS) description of the solvent based on the lattice Boltzmann models (LBM) is here coupled to constitutive equations for finite extensible non-linear elastic dumbbells with the closure proposed by Peterlin (FENE-P model). The various model parameters of the FENE-P constitutive equations, including the polymer relaxation time and the finite extensibility parameter, are changed to provide quantitative details on how the dynamics and break-up properties are affected by viscoelasticity. European Research Council under the Europeans Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement N. 297004.

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

    NASA Astrophysics Data System (ADS)

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

    2011-04-01

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

  12. Anisotropic heat transport in nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation.

    PubMed

    Eslami, Hossein; Mohammadzadeh, Laila; Mehdipour, Nargess

    2012-03-14

    While polymers are known as thermal insulators, recent studies show that stretched single chains of polymers have a very high thermal conductivity. In this work, our new simulation scheme for simulation of heat flow in nanoconfined fluids [H. Eslami, L. Mohammadzadeh, and N. Mehdipour, J. Chem. Phys. 135, 064703 (2011)] is employed to study the effect of chain ordering (stretching) on the rate of heat transfer in polyamide-6,6 nanoconfined between graphene surfaces. Our results for the heat flow in the parallel direction (the plane of surfaces) show that the coefficient of thermal conductivity depends on the intersurface distance and is much higher than that of the bulk polymer. A comparison of results in this work with our former findings on the heat flow in the perpendicular direction, with the coefficient of heat conductivity less than the bulk sample, reveal that well-organized polymer layers between the confining surfaces show an anisotropic heat conduction; the heat conduction in the direction parallel to the surfaces is much higher than that in the perpendicular direction. The origin of such anisotropy in nanometric heat flow is shown to be the dramatic anisotropy in chain conformations (chain stretching) beside the confining surfaces. The results indicate that the coefficients of heat conductivity in both directions, normal and parallel to the surfaces, depend on the degree of polymer layering between the surfaces and the pore width. PMID:22423855

  13. Capillary filling and Haines jump dynamics using free energy Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Zacharoudiou, Ioannis; Boek, Edo S.

    2016-06-01

    We investigate numerically the dynamics of capillary filling and Haines jump events using free energy Lattice Boltzmann (LB) simulations. Both processes are potentially important multi-phase pore-scale flow processes for geological CO2 sequestration and oil recovery. We first focus on capillary filling and demonstrate that the numerical method can capture the correct dynamics in the limit of long times for both high and low viscosity ratios, i.e. the method gives the correct scaling for the length of the penetrating fluid column as a function of time. Examining further the early times of capillary filling, three consecutive length vs. time regimes have been observed, in agreement with available experimental work in the literature. In addition, we carry out simulations of Haines jump events in idealised and realistic rock pore geometries. We observe that the Haines jump events are cooperative, non-local and associated with both drainage and imbibition dynamics. Our observations show that the pore filling dynamics is controlled by the Ohnesorge number, associated with the balance between viscous forces and inertial / surface tension forces. Using this concept, we are able to identify the type of pore filling dynamics that will occur.

  14. Spin-orbit-coupled Bose-Einstein condensates in a one-dimensional optical lattice.

    PubMed

    Hamner, C; Zhang, Yongping; Khamehchi, M A; Davis, Matthew J; Engels, P

    2015-02-20

    We investigate a spin-orbit-coupled Bose-Einstein condensate loaded into a translating optical lattice. We experimentally demonstrate the lack of Galilean invariance in the spin-orbit-coupled system, which leads to anisotropic behavior of the condensate depending on the direction of translation of the lattice. The anisotropy is theoretically understood by an effective dispersion relation. We experimentally confirm this theoretical picture by probing the dynamical instability of the system. PMID:25763940

  15. Anomalous Raman scattering and lattice dynamics in mono- and few-layer WTe2

    NASA Astrophysics Data System (ADS)

    Kim, Younghee; Jhon, Young In; Park, June; Kim, Jae Hun; Lee, Seok; Jhon, Young Min

    2016-01-01

    Tungsten ditelluride (WTe2) is a layered material that exhibits excellent magnetoresistance and thermoelectric behaviors, which are deeply related with its distorted orthorhombic phase that may critically affect the lattice dynamics of this material. Here, we report comprehensive characterization of Raman spectra of WTe2 from bulk to monolayer using experimental and computational methods. We find that mono and bi-layer WTe2 are easily identified by Raman spectroscopy since two or one Raman modes that are observed in higher-layer WTe2 are greatly suppressed below the noise level in the mono- and bi-layer WTe2, respectively. In addition, the frequency of in-plane A17 mode of WTe2 remains almost constant as the layer number decreases, while all the other Raman modes consistently blueshift, which is completely different from the vibrational behavior of hexagonal metal dichalcogenides. First-principles calculation validates experimental results and reveals that anomalous lattice vibrations in WTe2 are attributed to the formation of tungsten chains that make WTe2 structurally one-dimensional.Tungsten ditelluride (WTe2) is a layered material that exhibits excellent magnetoresistance and thermoelectric behaviors, which are deeply related with its distorted orthorhombic phase that may critically affect the lattice dynamics of this material. Here, we report comprehensive characterization of Raman spectra of WTe2 from bulk to monolayer using experimental and computational methods. We find that mono and bi-layer WTe2 are easily identified by Raman spectroscopy since two or one Raman modes that are observed in higher-layer WTe2 are greatly suppressed below the noise level in the mono- and bi-layer WTe2, respectively. In addition, the frequency of in-plane A17 mode of WTe2 remains almost constant as the layer number decreases, while all the other Raman modes consistently blueshift, which is completely different from the vibrational behavior of hexagonal metal dichalcogenides

  16. Event-by-event anisotropic flow in heavy-ion collisions from combined Yang-Mills and viscous fluid dynamics.

    PubMed

    Gale, Charles; Jeon, Sangyong; Schenke, Björn; Tribedy, Prithwish; Venugopalan, Raju

    2013-01-01

    Anisotropic flow coefficients v(1)-v(5) in heavy ion collisions are computed by combining a classical Yang-Mills description of the early time Glasma flow with the subsequent relativistic viscous hydrodynamic evolution of matter through the quark-gluon plasma and hadron gas phases. The Glasma dynamics, as realized in the impact parameter dependent Glasma (IP-Glasma) model, takes into account event-by-event geometric fluctuations in nucleon positions and intrinsic subnucleon scale color charge fluctuations; the preequilibrium flow of matter is then matched to the music algorithm describing viscous hydrodynamic flow and particle production at freeze-out. The IP-Glasma+MUSIC model describes well both transverse momentum dependent and integrated v(n) data measured at the Large Hadron Collider and the Relativistic Heavy Ion Collider. The model also reproduces the event-by-event distributions of v(2), v(3) and v(4) measured by the ATLAS Collaboration. The implications of our results for better understanding of the dynamics of the Glasma and for the extraction of transport properties of the quark-gluon plasma are outlined. PMID:23383781

  17. Molecular dynamics and analytical Langevin equation approach for the self-diffusion constant of an anisotropic fluid.

    PubMed

    Colmenares, Pedro J; López, Floralba; Olivares-Rivas, Wilmer

    2009-12-01

    We carried out a molecular-dynamics (MD) study of the self-diffusion tensor of a Lennard-Jones-type fluid, confined in a slit pore with attractive walls. We developed Bayesian equations, which modify the virtual layer sampling method proposed by Liu, Harder, and Berne (LHB) [P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2004)]. Additionally, we obtained an analytical solution for the corresponding nonhomogeneous Langevin equation. The expressions found for the mean-squared displacement in the layers contain naturally a modification due to the mean force in the transverse component in terms of the anisotropic diffusion constants and mean exit time. Instead of running a time consuming dual MD-Langevin simulation dynamics, as proposed by LHB, our expression was used to fit the MD data in the entire survival time interval not only for the parallel but also for the perpendicular direction. The only fitting parameter was the diffusion constant in each layer. PMID:20365134

  18. Molecular dynamics and analytical Langevin equation approach for the self-diffusion constant of an anisotropic fluid

    NASA Astrophysics Data System (ADS)

    Colmenares, Pedro J.; López, Floralba; Olivares-Rivas, Wilmer

    2009-12-01

    We carried out a molecular-dynamics (MD) study of the self-diffusion tensor of a Lennard-Jones-type fluid, confined in a slit pore with attractive walls. We developed Bayesian equations, which modify the virtual layer sampling method proposed by Liu, Harder, and Berne (LHB) [P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2004)]. Additionally, we obtained an analytical solution for the corresponding nonhomogeneous Langevin equation. The expressions found for the mean-squared displacement in the layers contain naturally a modification due to the mean force in the transverse component in terms of the anisotropic diffusion constants and mean exit time. Instead of running a time consuming dual MD-Langevin simulation dynamics, as proposed by LHB, our expression was used to fit the MD data in the entire survival time interval not only for the parallel but also for the perpendicular direction. The only fitting parameter was the diffusion constant in each layer.

  19. Event-by-Event Anisotropic Flow in Heavy-ion Collisions from Combined Yang-Mills and Viscous Fluid Dynamics

    NASA Astrophysics Data System (ADS)

    Gale, Charles; Jeon, Sangyong; Schenke, Björn; Tribedy, Prithwish; Venugopalan, Raju

    2013-01-01

    Anisotropic flow coefficients v1-v5 in heavy ion collisions are computed by combining a classical Yang-Mills description of the early time Glasma flow with the subsequent relativistic viscous hydrodynamic evolution of matter through the quark-gluon plasma and hadron gas phases. The Glasma dynamics, as realized in the impact parameter dependent Glasma (IP-Glasma) model, takes into account event-by-event geometric fluctuations in nucleon positions and intrinsic subnucleon scale color charge fluctuations; the preequilibrium flow of matter is then matched to the music algorithm describing viscous hydrodynamic flow and particle production at freeze-out. The IP-Glasma+MUSIC model describes well both transverse momentum dependent and integrated vn data measured at the Large Hadron Collider and the Relativistic Heavy Ion Collider. The model also reproduces the event-by-event distributions of v2, v3 and v4 measured by the ATLAS Collaboration. The implications of our results for better understanding of the dynamics of the Glasma and for the extraction of transport properties of the quark-gluon plasma are outlined.

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

    SciTech Connect

    Jungfleisch, Matthias B.; Zhang, Wei; Jiang, Wanjun; Sklenar, Joseph; Pearson, John E.; Ketterson, John B.; Hoffmann, Axel

    2016-01-01

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

  1. Complete solution of dynamical system associated with Ashkin-Teller lattice model

    NASA Astrophysics Data System (ADS)

    Moritz, B.; Schwalm, W.; Schwalm, M.

    2001-03-01

    Discrete dynamical systems of Cremona maps in n variables are well studied in connection with solvable lattice models, e.g. by Maillard and others in search of symmetries of the Yang-Baxter equations. Here we give an explicit solution to the dynamics of a Cremona map associated with the Ashkin-Teller model. Starting from the matrix of Boltzmann weights w, x, and y, of the Ashkin-Teller model, [ m = [ w & x & y & x ŗx & w & x & y ŗy & x & w & x ŗx & y & x & w ŗ] ] Bellon and Maillard derive a dynamical system for the map I circ J, with I a matrix inversion and J taking the reciprocal of each matrix entry. These recursions admit dilation, and there is an additional conserved quantity, resulting in a complete linearization of the map. We give an explicit solution of this dynamical system for w, x and y as functions of the number n of iterations.

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

    NASA Astrophysics Data System (ADS)

    Mona, Khare; Shraddha, Roy

    2008-09-01

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

  3. Expansion dynamics of interacting bosons and fermions in one dimensional optical lattices

    NASA Astrophysics Data System (ADS)

    Heidrich-Meisner, Fabian

    2013-05-01

    This talk will provide an overview over the fascinating phenomena that can be encountered in the sudden expansion of interacting fermions or bosons in a lattice, starting from a trapped gas of particles. We simulate the dynamics using the time-dependent density matrix renormalization group method. In the transient regime, the expansion can dramatically alter correlations. I will discuss the dynamical emergence of coherence and the quantum distillation mechanism. The latter results in a spatial separation of repulsively or attractively bound pairs from unbound particles, which can be used to dynamically purify a band insulator. Another topical example is the expansion of a spin-imbalanced gas, starting from the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state, relevant in the context of a recent experiment on 1D FFLO states. In this case, the transient dynamics completely destroy the FFLO correlations. Nevertheless, experimentally accessible quantities may still preserve information on the initial state. First, the expansion velocity is sensitive to the presence of a Mott-insulator in the initial state. Second, we argue that the asymptotic momentum distributions of integrable models are constrained by non-trivial integrals of motion.

  4. Scaling properties of the anisotropic critical current density in bulk textured YBaCuO. Evidence toward a 3D flux line lattice

    SciTech Connect

    Braithwaite, D.; Bourgault, D.; Sulpice, A.; Barbut, J.M.; Tournier, R. l'Universite Joseph Fourier, Grenoble ); Monot, I.; Lepropre, M.; Provost, J.; Desgardin, G. )

    1993-04-01

    The dc transport critical current densities of melt texture grown and magnetically melt textured bulk YBaCuO have been measured at 77 K and in magnetic fields. A maximum value of over 31,000 A/cm[sup 2] is obtained with a field of 7 teslas applied parallel to the (a,b) planes. Over the rest of the angular range the critical current is shown to be determined mainly by the c-axis component of the applied field. Although this dependency is expected in the presence of two-dimensional vortices, in fact the data are shown to correspond better to the behavior expected of an anisotropic three-dimensional superconductor. These results are compared to magnetization measurements on the same samples. Results show that when the field is directed close to the c-axis, superconducting transport currents flow at fields well above the field at which the irreversible magnetization disappears.

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

    PubMed

    Costandy, Joseph; Michalis, Vasileios K; Tsimpanogiannis, Ioannis N; Stubos, Athanassios K; Economou, Ioannis G

    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. PMID:27036466

  6. Strain behavior and lattice dynamics in Ni50Mn35In15

    NASA Astrophysics Data System (ADS)

    Salazar Mejía, C.; Nayak, A. K.; Schiemer, J. A.; Felser, C.; Nicklas, M.; Carpenter, M. A.

    2015-10-01

    The lattice dynamics in the polycrystalline shape-memory Heusler alloy Ni50Mn35In15 have been studied by means of resonant ultrasound spectroscopy (RUS). RUS spectra were collected in a frequency range 100-1200 kHz between 10 and 350 K. Ni50Mn35In15 exhibits a ferromagnetic transition at 313 K in the austenite phase and a martensitic transition at 248 K accompanied by a change of the magnetic state. Furthermore it displays a paramagnetic to ferrimagnetic transition within the martensitic phase. We determined the temperature dependence of the shear modulus and the acoustic attenuation of Ni50Mn35In15 and compared it with magnetization data. Following the structural softening, which accompanies the martensitic transition as a pretransitional phenomenon, a strong stiffening of the lattice is observed at the martensitic magneto-structural transition. Only a weak magnetoelastic coupling is evidenced at the Curie temperatures both in austenite and martensite phases. The large acoustic damping in the martensitic phase compared with the austenitic phase reflects the motion of the twin walls, which freezes out in the low temperature region.

  7. Strain behavior and lattice dynamics in Ni50Mn35In15.

    PubMed

    Salazar Mejía, C; Nayak, A K; Schiemer, J A; Felser, C; Nicklas, M; Carpenter, M A

    2015-10-21

    The lattice dynamics in the polycrystalline shape-memory Heusler alloy Ni50Mn35In15 have been studied by means of resonant ultrasound spectroscopy (RUS). RUS spectra were collected in a frequency range 100-1200 kHz between 10 and 350 K. Ni50Mn35In15 exhibits a ferromagnetic transition at 313 K in the austenite phase and a martensitic transition at 248 K accompanied by a change of the magnetic state. Furthermore it displays a paramagnetic to ferrimagnetic transition within the martensitic phase. We determined the temperature dependence of the shear modulus and the acoustic attenuation of Ni50Mn35In15 and compared it with magnetization data. Following the structural softening, which accompanies the martensitic transition as a pretransitional phenomenon, a strong stiffening of the lattice is observed at the martensitic magneto-structural transition. Only a weak magnetoelastic coupling is evidenced at the Curie temperatures both in austenite and martensite phases. The large acoustic damping in the martensitic phase compared with the austenitic phase reflects the motion of the twin walls, which freezes out in the low temperature region. PMID:26418569

  8. High borides: determining the features and details of lattice dynamics from neutron spectroscopy

    NASA Astrophysics Data System (ADS)

    Alekseev, P. A.

    2015-04-01

    We review wide-ranging research that combines inelastic neutron scattering spectroscopy with phenomenological and ab initio calculations to study the lattice dynamics and specifics of the electron-phonon interaction in three-dimensional boron cluster network systems M B_6 and M B12 ( M= {La}, {Sm}, and {Yb}, {Lu}, {Zr}). A close similarity is found between the atomic vibration spectra of these systems, which is fundamentally due to a strong hierarchy of interatomic interaction in these systems and which manifests itself both in the shape of the low-energy phonon dispersion and in the position of the high-energy edge of the spectrum. Manifestations of strong electron-phonon interactions in the lattice vibration spectra of borides are studied in detail and their relation to the nature and features of the valence-unstable state of rare-earth ions is examined. Resonance nonadiabaticity and magnetovibration interaction effects in spin- and valence-fluctuating systems are given special attention.

  9. Anomalous Raman scattering and lattice dynamics in mono- and few-layer WTe2.

    PubMed

    Kim, Younghee; Jhon, Young In; Park, June; Kim, Jae Hun; Lee, Seok; Jhon, Young Min

    2016-01-28

    Tungsten ditelluride (WTe2) is a layered material that exhibits excellent magnetoresistance and thermoelectric behaviors, which are deeply related with its distorted orthorhombic phase that may critically affect the lattice dynamics of this material. Here, we report comprehensive characterization of Raman spectra of WTe2 from bulk to monolayer using experimental and computational methods. We find that mono and bi-layer WTe2 are easily identified by Raman spectroscopy since two or one Raman modes that are observed in higher-layer WTe2 are greatly suppressed below the noise level in the mono- and bi-layer WTe2, respectively. In addition, the frequency of in-plane A1(7) mode of WTe2 remains almost constant as the layer number decreases, while all the other Raman modes consistently blueshift, which is completely different from the vibrational behavior of hexagonal metal dichalcogenides. First-principles calculation validates experimental results and reveals that anomalous lattice vibrations in WTe2 are attributed to the formation of tungsten chains that make WTe2 structurally one-dimensional. PMID:26750205

  10. Wave propagation in equivalent continuums representing truss lattice materials

    SciTech Connect

    Messner, Mark C.; Barham, Matthew I.; Kumar, Mukul; Barton, Nathan R.

    2015-07-29

    Stiffness scales linearly with density in stretch-dominated lattice meta-materials offering the possibility of very light yet very stiff structures. Current additive manufacturing techniques can assemble structures consisting of these lattice materials, but the design of such structures will require accurate, efficient simulation techniques. Equivalent continuum models have several advantages over discrete truss models of stretch dominated lattices, including computational efficiency and ease of model construction. However, the development an equivalent model suitable for representing the dynamic response of a periodic truss is complicated by microinertial effects. This paper derives a dynamic equivalent continuum model for periodic truss structures and verifies it against detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long-wavelength characteristics of the response such as anisotropic elastic soundspeeds. The formulation presented here also improves upon previous work by preserving equilibrium at truss joints for affine lattice deformation and by improving numerical stability by eliminating vertices in the effective yield surface.

  11. Highly anisotropic exchange interactions of jeff=1/2 iridium moments on the fcc lattice in La2B IrO6 (B =Mg ,Zn )

    NASA Astrophysics Data System (ADS)

    Aczel, A. A.; Cook, A. M.; Williams, T. J.; Calder, S.; Christianson, A. D.; Cao, G.-X.; Mandrus, D.; Kim, Yong-Baek; Paramekanti, A.

    2016-06-01

    We have performed inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La2ZnIrO6 and La2MgIrO6 , which are characterized by A-type antiferromagnetic ground states. The powder inelastic neutron scattering data on these geometrically frustrated jeff=1/2 Mott insulators provide clear evidence for gapped spin-wave excitations with very weak dispersion. The INS results and thermodynamic data on these materials can be reproduced by conventional Heisenberg-Ising models with significant uniaxial Ising anisotropy and sizeable second-neighbor ferromagnetic interactions. Such a uniaxial Ising exchange interaction is symmetry forbidden on the ideal fcc lattice, so that it can only arise from the weak crystal distortions away from the ideal fcc limit. This may suggest that even weak distortions in jeff=1/2 Mott insulators might lead to strong exchange anisotropies. More tantalizingly, however, we find an alternative viable explanation of the INS results in terms of spin models with a dominant Kitaev interaction. In contrast to the uniaxial Ising exchange, the highly directional Kitaev interaction is a type of exchange anisotropy which is symmetry allowed even on the ideal fcc lattice. The Kitaev model has a magnon gap induced by quantum order by disorder, while weak anisotropies of the Kitaev couplings generated by the symmetry lowering due to lattice distortions can pin the order and enhance the magnon gap. Our findings highlight how even conventional magnetic orders in heavy transition metal oxides may be driven by highly directional exchange interactions rooted in strong spin-orbit coupling.

  12. Highly anisotropic exchange interactions of jeff=12 iridium moments on the fcc lattice in La2BIrO6 (B=Mg,Zn)

    DOE PAGESBeta

    Aczel, A. A.; Cook, A. M.; Williams, T. J.; Calder, S.; Christianson, A. D.; Cao, G. -X.; Mandrus, D.; Kim, Yong-Baek; Paramekanti, A.

    2016-06-20

    Here we have performed inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites Lamore » $_2$ZnIrO$_6$ and La$_2$MgIrO$_6$, which are characterized by A-type antiferromagnetic ground states. The powder inelastic neutron scattering data on these geometrically frustrated $$j_{\\rm eff}=1/2$$ Mott insulators provide clear evidence for gapped spin wave excitations with very weak dispersion. The INS results and thermodynamic data on these materials can be reproduced by conventional Heisenberg-Ising models with significant uniaxial Ising anisotropy and sizeable second-neighbor ferromagnetic interactions. Such a uniaxial Ising exchange interaction is symmetry-forbidden on the ideal fcc lattice, so that it can only arise from the weak crystal distortions away from the ideal fcc limit. This may suggest that even weak distortions in $$j_{\\rm eff}=1/2$$ Mott insulators might lead to strong exchange anisotropies. More tantalizingly, however, we find an alternative viable explanation of the INS results in terms of spin models with a dominant Kitaev interaction. In contrast to the uniaxial Ising exchange, the highly-directional Kitaev interaction is a type of exchange anisotropy which is symmetry-allowed even on the ideal fcc lattice. The Kitaev model has a magnon gap induced by quantum order-by-disorder, while weak anisotropies of the Kitaev couplings generated by the symmetry-lowering due to lattice distortions can pin the order and enhance the magnon gap. In conclusion, our findings highlight how even conventional magnetic orders in heavy transition metal oxides may be driven by highly-directional exchange interactions rooted in strong spin-orbit coupling.« less

  13. Field-induced dynamical properties of the XXZ model on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Maksimov, Pavel; Chernyshev, Alexander

    We present a comprehensive 1 / S study of the field-induced dynamical properties of the nearest-neighbor XXZ antiferromagnet on a honeycomb lattice using the formalism of the nonlinear spin-wave theory developed for this model. External magnetic field controls spin frustration in the system and induces non-collinearity of the spin structure, which is essential for the two-magnon decay processes. Our results include an intriguing field-evolution of the regions of the Brillouin zone where decays of spin excitations are prominent, a thorough analysis of the singularities in the magnon spectra due to coupling to the two-magnon continuum, the asymptotic behavior of the decay rates near high-symmetry points, and inelastic neutron-scattering spin-spin structure factor obtained in the leading 1 / S order. Supported by DOE.

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

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

  15. Dynamics of localization phenomena for hard-core bosons in optical lattices

    SciTech Connect

    Horstmann, Birger; Cirac, J. Ignacio; Roscilde, Tommaso

    2007-10-15

    We investigate the behavior of ultracold bosons in optical lattices with a disorder potential generated via a secondary species frozen in random configurations. The statistics of disorder is associated with the physical state in which the secondary species is prepared. The resulting random potential, albeit displaying algebraic correlations, is found to lead to localization of all single-particle states. We then investigate the real-time dynamics of localization for a hardcore gas of mobile bosons which are brought into sudden interaction with the random potential. Regardless of their initial state and for any disorder strength, the mobile particles are found to reach a steady state characterized by exponentially decaying off-diagonal correlations and by the absence of quasicondensation; when the mobile particles are initially confined in a tight trap and then released in the disorder potential, their expansion is stopped and the steady state is exponentially localized in real space, clearly revealing Anderson localization.

  16. Lattice dynamics investigations of phonon thermal conductivity of Si /Ge superlattices with rough interfaces

    NASA Astrophysics Data System (ADS)

    Ren, Shang-Fen; Cheng, Wei; Chen, Gang

    2006-11-01

    Phonon thermal conductivities in both growth and in-plane directions of Si /Ge superlattices (SLs) with perfect and rough interfaces are calculated by using a lattice dynamics model. In addition to the general trend, the results show that there exist fluctuations of thermal conductivity in both directions for SLs with even or odd number of layers when the layer thickness is small. Thermal conductivities in both directions of Si /Ge SLs with rough interfaces are shown to be much lower than those of SLs with perfect interfaces. To understand the influences of rough interfaces, thermal conductivities of homogeneous alloy are further calculated and compared. The results show that along the in-plane direction, the thermal conductivity of SLs with rough interfaces is about the same as that of random alloy, while in the growth direction it is lower than that of the random alloy.

  17. Thermoelectric and Lattice Dynamical Properties of Ge2Sb2Te5

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Saikat; Sun, Jifeng; Subedi, Alaska; Singh, David

    2015-03-01

    Ge2Sb2Te5 (GST) has been widely used as phase-change materials in optical data storage media and nonvolatile RAM devices. At elevated temperature, GST is known to undergo subsequent structural transitions from a non-conducting amorphous to (metastable) disordered cubic phase and then to a conducting hexagonal phase above 300°C. Given that hexagonal-GST has already been reported to have promising thermoelectric properties and transport properties critically depend on the bonding information, a direct correlation between its structural- and transport properties needs to be established. In this talk, we will present the evolution of thermoelectric and lattice dynamical properties of GST in different phases via first principles calculations based on density functional theory. A better understanding of the origin of low-thermal conductivity in hexagonal-GST may provide critical information for further improvement of its thermoelectric figure of merit (ZT).

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

    PubMed

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

    2016-08-19

    Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from a highly oscillatory phase of the path integral. In this Letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and, in principle, applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm. PMID:27588844

  19. Lattice dynamics of the mixed-conducting intermetallic compound,. beta. -LiAl

    SciTech Connect

    Brun, T.O.; Robinson, J.E.; Susman, S.; Mildner, D.F.R.; Dejus, R.; Skoeld K.

    1983-04-01

    The intermetallic compound, ..beta..-LiAl, that crystallizes in the uncommon Zintl structure is a mixed-conducting electrode and has many unusual properties pointing to the existence of unusual bonding in the semi-metallic compound. In order to elucidate the nature of the bonding in LiAl, we have studied the lattice dynamics of ..beta..-LiAl by inelastic neutron scattering. Results for the phonon dispersion curves have been obtained for the principal symmetry directions. A force constant fit to the results indicates that the Al-Al force constants are unusually large. Pair potentials were constructed by conventional pseudopotential calculations. The pair interactions favoring the Zintl structure were used to compute phonon dispersion curves. Good agreement between theory and experiment can be obtained for the acoustic branches.

  20. Bethe lattice approach and relaxation dynamics study of spin-crossover materials

    NASA Astrophysics Data System (ADS)

    Oke, Toussaint Djidjoho; Hontinfinde, Félix; Boukheddaden, Kamel

    2015-07-01

    Dynamical properties of Prussian blue analogs and spin-crossover materials are investigated in the framework of a Blume-Emery-Griffiths (BEG) spin-1 model, where states ±1 and 0 represent the high-spin (HS) state and the low-spin state, respectively. The quadrupolar interaction depends on the temperature in the form . Magnetic interactions are controlled by a factor such that for (), magnetic ordering is not expected. The model is exactly solved using the Bethe lattice approach for the equilibrium properties. The results are closer to those calculated by numerical simulations with suitable Arrhenius-type transition rates. The study of relaxation processes of non-equilibrium HS states revealed one-step nonlinear sigmoidal relaxation curves of the HS fraction at low temperatures. We found that increasing the magnetic interactions leads to the appearance of a plateau in the thermal hysteresis as well as in the relaxation curves of the HS fraction at low temperature.

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

    PubMed

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

    2016-03-23

    We present density-functional theory calculations of the lattice dynamics of bismuth telluride, yielding force constants, mean-square displacements and partial densities of phonon states which corroborate and complement previous nuclear inelastic scattering experiments. From these data, we derive an element- and energy-resolved view of the vibrational anharmonicity, quantified by the macroscopic Grüneisen parameter γ which results in 1.56. Finally, we calculate thermochemical properties in the quasiharmonic approximation, especially the heat capacity at constant pressure and the enthalpy of formation for bismuth telluride; the latter arrives at ΔHf (Bi2Te3)  =  -102 kJ mol(-1) at 298 K. PMID:26894844

  2. Crystal structure and lattice dynamics of Sr 3Y(BO 3) 3

    NASA Astrophysics Data System (ADS)

    Mączka, M.; Waśkowska, A.; Majchrowski, A.; Kisielewski, J.; Szyrski, W.; Hanuza, J.

    2008-12-01

    X-ray, Raman and infrared (IR) studies of the Sr 3Y(BO 3) 3 (BOYS) single crystal grown by the Czochralski technique are presented. The crystal structure is trigonal, space group R3¯ (no. 148), and comprises six formula units in the unit cell with the hexagonal axes a=12.527(2) and c=9.280(2) Å. The assignment of the observed vibrational modes is proposed on the basis of lattice dynamics calculations. The unusual large bandwidth of the internal modes and the enhancement of the principal mean square thermal displacements for BO 3 and Y(1) indicate that some type of disorder is present in the studied crystal.

  3. Excited state baryon spectroscopy from lattice QCD

    SciTech Connect

    Robert G. Edwards; Dudek, Jozef J.; Richards, David G.; Wallace, Stephen J.

    2011-10-31

    Here, we present a calculation of the Nucleon and Delta excited state spectrum on dynamical anisotropic clover lattices. A method for operator construction is introduced that allows for the reliable identification of the continuum spins of baryon states, overcoming the reduced symmetry of the cubic lattice. Using this method, we are able to determine a spectrum of single-particle states for spins up to and including $J = 7/2$, of both parities, the first time this has been achieved in a lattice calculation. We find a spectrum of states identifiable as admixtures of $SU(6) Ⓧ O(3)$ representations and a counting of levels that is consistent with the non-relativistic $qqq$ constituent quark model. This dense spectrum is incompatible with quark-diquark model solutions to the "missing resonance problem" and shows no signs of parity doubling of states.

  4. Excited state baryon spectroscopy from lattice QCD

    DOE PAGESBeta

    Robert G. Edwards; Dudek, Jozef J.; Richards, David G.; Wallace, Stephen J.

    2011-10-31

    Here, we present a calculation of the Nucleon and Delta excited state spectrum on dynamical anisotropic clover lattices. A method for operator construction is introduced that allows for the reliable identification of the continuum spins of baryon states, overcoming the reduced symmetry of the cubic lattice. Using this method, we are able to determine a spectrum of single-particle states for spins up to and including $J = 7/2$, of both parities, the first time this has been achieved in a lattice calculation. We find a spectrum of states identifiable as admixtures of $SU(6) Ⓧ O(3)$ representations and a counting ofmore » levels that is consistent with the non-relativistic $qqq$ constituent quark model. This dense spectrum is incompatible with quark-diquark model solutions to the "missing resonance problem" and shows no signs of parity doubling of states.« less

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

    SciTech Connect

    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 knowledge, the

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

    SciTech Connect

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

    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.

  7. Dynamic phase transition in the prisoner's dilemma on a lattice with stochastic modifications

    NASA Astrophysics Data System (ADS)

    Saif, M. Ali; Gade, Prashant M.

    2010-03-01

    We present a detailed study of the prisoner's dilemma game with stochastic modifications on a two-dimensional lattice, in the presence of evolutionary dynamics. By very nature of the rules, the cooperators have incentives to cheat and fear being cheated. They may cheat even when this is not dictated by the evolutionary dynamics. We consider two variants here. In each case, the agents mimic the action (cooperation or defection) in the previous time step of the most successful agent in the neighborhood. But over and above this, the fraction p of cooperators spontaneously change their strategy to pure defector at every time step in the first variant. In the second variant, there are no pure cooperators. All cooperators keep defecting with probability p at every time step. In both cases, the system switches from a coexistence state to an all-defector state for higher values of p. We show that the transition between these states unambiguously belongs to the directed percolation universality class in 2 + 1 dimensions. We also study the local persistence. The persistence exponents obtained are higher than the ones obtained in previous studies, underlining their dependence on details of the dynamics.

  8. Lattice dynamics and thermal expansion behavior in the metal cyanides M CN (M =Cu , Ag, Au): Neutron inelastic scattering and first-principles calculations

    NASA Astrophysics Data System (ADS)

    Gupta, M. K.; Singh, Baltej; Mittal, R.; Rols, S.; Chaplot, S. L.

    2016-04-01

    We report measurement of temperature dependence of phonon spectra in quasi-one-dimensional metal cyanides M CN (M =Cu , Ag, Au). Ab initio lattice dynamics calculations have been performed to interpret the phonon spectra as well as to understand the anomalous anisotropic thermal expansion behavior in these compounds. We bring out the differences in the phonon mode behavior to explain the differences in the thermal expansion behavior among the three compounds. The chain-sliding modes are found to contribute maximum to the negative thermal expansion along the "c " axis in the Cu and Ag compounds, while the same modes contribute to positive thermal expansion in the Au compound. Several low-energy transverse modes lead to positive thermal expansion in the a -b plane in all the compounds. The calculated Born-effective charges show that AuCN has a covalent nature of bonding, which results in least distortion as well as the least number of unstable modes among the three cyanides. This result is well correlated with the fact that the coefficient of negative thermal expansion along the c axis in AuCN is the smallest.

  9. Inelastic neutron scattering, lattice dynamics, and high-pressure phase stability of zircon-structured lanthanide orthophosphates

    SciTech Connect

    Bose, Preyoshi P.; Mittal, R; Chaplot, S L; Loong, C. K.; Boatner, Lynn A

    2010-01-01

    Inelastic neutron-scattering experiments and lattice-dynamical calculations are reported on a series of rareearth orthophosphates RPO4 R=Tm, Er, Ho, and Tb. The experimental phonon spectra for the compounds are in good agreement with our model calculations. The lattice-dynamical model is found useful for the calculation of various thermodynamic properties such as the lattice specific heat, thermal expansion, and equation of state of these compounds. The RPO4 compounds are known to transform to the scheelite body-centered tetragonal, I41 /a or monoclinic phase P21 /n at high pressures. Our calculations show that while the scheelite phase stabilizes at high pressure due to its lower volume, the monoclinic phase may occur as an intermediate phase depending on the ionic size of the R atom. The latter phase is stabilized at higher temperature at high pressure due to its high vibrational entropy. A pressure-temperature phase diagram is proposed.

  10. Non-equilibrium dynamics of magnetically anisotropic particles under oscillating fields.

    PubMed

    Steinbach, Gabi; Gemming, Sibylle; Erbe, Artur

    2016-07-01

    In this article, we demonstrate how magnetic anisotropy of colloidal particles can give rise to unusual dynamics and controllable rearrangements under time-dependent fields. As an example, we study spherical particles with a radially off-centered net magnetic moment in an oscillating field. Based on complementary data from a numerical simulation of spheres with shifted dipole and experimental observations from particles with hemispherical ferromagnetic coating, it is explained on a two particle basis how this magnetic anisotropy causes nontrivial rotational motion and magnetic reorientation. We further present the behavior of larger ensembles of coated particles. It illustrates the potential for controlled reconfiguration based on the presented two-particle dynamics. PMID:27412618

  11. Covariant stringlike dynamics of scroll wave filaments in anisotropic cardiac tissue.

    PubMed

    Verschelde, Henri; Dierckx, Hans; Bernus, Olivier

    2007-10-19

    It has been hypothesized that stationary scroll wave filaments in cardiac tissue describe a geodesic in a curved space whose metric is the inverse diffusion tensor. Several numerical studies support this hypothesis, but no analytical proof has been provided yet for general anisotropy. In this Letter, we derive dynamic equations for the filament in the case of general anisotropy. These equations are covariant under general spatial coordinate transformations and describe the motion of a stringlike object in a curved space whose metric tensor is the inverse diffusion tensor. Therefore the behavior of scroll wave filaments in excitable media with anisotropy is similar to the one of cosmic strings in a curved universe. Our dynamic equations are valid for thin filaments and for general anisotropy. We show that stationary filaments obey the geodesic equation. PMID:17995301

  12. Molecular dynamic studies on anisotropic explosion of laser irradiated Xe cluster

    SciTech Connect

    Mishra, Gaurav; Gupta, N. K.

    2012-09-15

    A three dimensional molecular dynamic model is used to investigate the dynamics of Xe clusters of various radii irradiated by laser of moderate intensities ({approx}10{sup 14}-10{sup 16}W/cm{sup 2}). The FWHM pulse duration of the laser is varied from few laser cycles to hundreds of femtosecond. For cluster of radius 50 A irradiated by a laser of 170 fs pulse duration, it is observed that ion yield is more along the direction of laser polarization than perpendicular to it. This trend reverses (more ions are emitted along the direction perpendicular to laser polarization than parallel to it) when laser pulses of few cycles are used. This reversal of anisotropy is explained on the basis of spatial shielding of ions due to the oscillating inner electron cloud along direction of laser electric field. The nature of anisotropy remains same with variations in laser intensity and cluster size.

  13. A Dynamic/Anisotropic Low Earth Orbit (LEO) Ionizing Radiation Model

    NASA Technical Reports Server (NTRS)

    Badavi, Francis F.; West, Katie J.; Nealy, John E.; Wilson, John W.; Abrahms, Briana L.; Luetke, Nathan J.

    2006-01-01

    The International Space Station (ISS) provides the proving ground for future long duration human activities in space. Ionizing radiation measurements in ISS form the ideal tool for the experimental validation of ionizing radiation environmental models, nuclear transport code algorithms, and nuclear reaction cross sections. Indeed, prior measurements on the Space Transportation System (STS; Shuttle) have provided vital information impacting both the environmental models and the nuclear transport code development by requiring dynamic models of the Low Earth Orbit (LEO) environment. Previous studies using Computer Aided Design (CAD) models of the evolving ISS configurations with Thermo Luminescent Detector (TLD) area monitors, demonstrated that computational dosimetry requires environmental models with accurate non-isotropic as well as dynamic behavior, detailed information on rack loading, and an accurate 6 degree of freedom (DOF) description of ISS trajectory and orientation.

  14. The influence of lattice geometry on anti-ferromagnetic correlations and their dynamics in the Fermi-Hubbard model

    NASA Astrophysics Data System (ADS)

    Jotzu, Gregor; Greif, Daniel; Messer, Michael; Desbuqois, Rémi; Görg, Frederik; Esslinger, Tilman

    2016-05-01

    It is well known that in the thermodynamic limit, quantum effects hinder the formation of true long-range order in lower dimensions. However, on shorter length-scales correlations can actually be enhanced by reducing the connectivity of a lattice. Here we report on the observation of anti-ferromagnetic correlations of ultracold fermions in a variety of optical lattice geometries that are well described by the Hubbard model, including dimers, 1D chains, ladders, isolated and coupled honeycomb planes, as well as square and cubic lattices. The dependence of total correlations and their distribution on the specific geometry is experimentally probed by measuring the spin correlator along different lattice tunnelling bonds. We study distinct geometries as well as continuous crossovers between them, and find a strong dependence on the specific configuration. By dynamically changing the lattice geometry and studying the time-evolution of the system, we determine the time required for the formation and redistribution of spin correlations. Timescales ranging from a sudden quench of the lattice geometry to an adiabatic evolution are probed.

  15. Interaction and dynamics of defects in convective roll patterns of anisotropic fluids

    NASA Astrophysics Data System (ADS)

    Bodenschatz, Eberhard; Weber, Andreas; Kramer, Lorenz

    1991-09-01

    We present an overview of the dynamics and interaction of defects in roll patterns of electroconvection in nematic liquid crystals (EHC). For the decay of an Eckhaus-unstable pattern we distinguish three regimes, depending on the width of the system perpendicular to the wavenumber mismatch. Motivated by recent experiments, we examine the annihilation process of defects in patterns with wavenumber near to band center, where the motion of the defects is dominated by the interaction. The comparison with the experiments shows that this process can be described even quantitatively within the framework of Ginzburg-Landau theory.

  16. High-resolution polypeptide structure and dynamics in anisotropic environments: The gramicidin channel

    SciTech Connect

    Cross, T.A.; Lee, K.C.; Ketchem, R.R.; Hu, W.; Lazo, N.D.; Huo, S.

    1994-12-01

    To understand the details of macromolecular function, high-resolution structural and dynamic detail is essential. The polypeptide fold of the gramicidin channel has been effectively modeled for the past 20 years, yet the functional changes in conductance and channel lifetime associated with amino acid substitutions cannot be predicted. To accomplish this goal, high-resolution electrostatic modeling and the precise orientation of all dipoles are required. Furthermore, an enhanced knowledge of the complex molecular environment of this membrane-bound peptide is needed. An aqueous environment is relatively uniform and achiral. The membrane environment is very heterogenous and chiral. A knowledge of the interactions, specific and nonspecific, between peptide and lipid will aid in developing a better understanding of this environment. To accomplish this goal, it is necessary to study the peptide in an extended lipid bilayer, rather than in a vesicular or micellar form. These latter environments are likely to possess increased dynamics, increased water penetration, and distorted interactions between the polypeptide and membrane surface. To perform NMR studies on bilayer bound peptides, solid state NMR methods are required, and for specific site information, isotopic labels are incorporated using solid phase peptide synthesis.

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

    SciTech Connect

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

    2015-05-15

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

  18. Dynamic behaviors of liquid droplets on a gas diffusion layer surface: Hybrid lattice Boltzmann investigation

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Huang, Jun-Jie

    2015-07-01

    Water management is one of the key issues in proton exchange membrane fuel cells. Fundamentally, it is related to dynamic behaviors of droplets on a gas diffusion layer (GDL) surface, and consequently they are investigated in this work. A two-dimensional hybrid method is employed to implement numerical simulations, in which the flow field is solved by using the lattice Boltzmann method and the interface between droplet and gas is captured by solving the Cahn-Hilliard equation directly. One or two liquid droplets are initially placed on the GDL surface of a gas channel, which is driven by the fully developed Poiseuille flow. At a fixed channel size, the effects of viscosity ratio of droplet to gas ( μ ∗ ), Capillary number (Ca, ratio of gas viscosity to surface tension), and droplet interaction on the dynamic behaviors of droplets are systematically studied. By decreasing viscosity ratio or increasing Capillary number, the single droplet can detach from the GDL surface easily. On the other hand, when two identical droplets stay close to each other or a larger droplet is placed in front of a smaller droplet, the removal of two droplets is promoted.

  19. Computational fluid dynamics in the microcirculation and microfluidics: what role can the lattice Boltzmann method play?

    PubMed

    O'Connor, Joseph; Day, Philip; Mandal, Parthasarathi; Revell, Alistair

    2016-05-16

    Patient-specific simulations, efficient parametric analyses, and the study of complex processes that are otherwise experimentally intractable are facilitated through the use of Computational Fluid Dynamics (CFD) to study biological flows. This review discusses various CFD methodologies that have been applied across different biological scales, from cell to organ level. Through this discussion the lattice Boltzmann method (LBM) is highlighted as an emerging technique capable of efficiently simulating fluid problems across the midrange of scales; providing a practical analytical tool compared to methods more attuned to the extremities of scale. Furthermore, the merits of the LBM are highlighted through examples of previous applications and suggestions for future research are made. The review focusses on applications in the midrange bracket, such as cell-cell interactions, the microcirculation, and microfluidic devices; wherein the inherent mesoscale nature of the LBM renders it well suited to the incorporation of fluid-structure interaction effects, molecular/particle interactions and interfacial dynamics. The review demonstrates that the LBM has the potential to become a valuable tool across a range of emerging areas in bio-CFD, such as understanding and predicting disease, designing lab-on-a-chip devices, and elucidating complex biological processes. PMID:27068565

  20. Molecular simulations and lattice dynamics determination of Stillinger-Weber GaN thermal conductivity

    SciTech Connect

    Liang, Zhi; Jain, Ankit; McGaughey, Alan J. H.; Keblinski, Pawel

    2015-09-28

    The bulk thermal conductivity of Stillinger-Weber (SW) wurtzite GaN in the [0001] direction at a temperature of 300 K is calculated using equilibrium molecular dynamics (EMD), non-equilibrium MD (NEMD), and lattice dynamics (LD) methods. While the NEMD method predicts a thermal conductivity of 166 ± 11 W/m·K, both the EMD and LD methods predict thermal conductivities that are an order of magnitude greater. We attribute the discrepancy to significant contributions to thermal conductivity from long-mean free path phonons. We propose that the Grüneisen parameter for low-frequency phonons is a good predictor of the severity of the size effects in NEMD thermal conductivity prediction. For weakly anharmonic crystals characterized by small Grüneisen parameters, accurate determination of thermal conductivity by NEMD is computationally impractical. The simulation results also indicate the GaN SW potential, which was originally developed for studying the atomic-level structure of dislocations, is not suitable for prediction of its thermal conductivity.

  1. The Low Earth Orbit validation of a dynamic and anisotropic trapped radiation model through ISS measurements

    NASA Astrophysics Data System (ADS)

    Badavi, Francis F.; Nealy, John E.; Wilson, John W.

    2011-10-01

    The International Space Station (ISS) provides the proving ground for future long duration human activities in space. Ionizing radiation measurements in ISS form the ideal tool for the experimental validation of radiation environmental models, nuclear transport code algorithms and nuclear reaction cross sections. Indeed, prior measurements on the Space Transportation System (STS; Shuttle) have provided vital information impacting both the environmental models and the nuclear transport code development by requiring dynamic models of the Low Earth Orbit (LEO) environment. Previous studies using Computer Aided Design (CAD) models of the evolving ISS configurations with Thermo-Luminescent Detector (TLD) area monitors, demonstrated that computational dosimetry requires environmental models with accurate non-isotropic as well as dynamic behavior, detailed information on rack loading, and an accurate six degree of freedom (DOF) description of ISS trajectory and orientation. It is imperative that we understand ISS exposures dynamically for crew career planning, and insure that the regulatory requirements of keeping exposure as low as reasonably achievable (ALARA) are adequately implemented. This is especially true as ISS nears some form of completion with increasing complexity, resulting in a larger drag coefficient, and requiring operation at higher altitudes with increased exposure rates. In this paper ISS environmental model is configured for 11A (circa mid 2005), and uses non-isotropic and dynamic geomagnetic transmission and trapped proton models. ISS 11A and LEO model validations are important steps in preparation for the design and validation for the next generation manned vehicles. While the described cutoff rigidity, trapped proton and electron formalisms as coded in a package named GEORAD (GEOmagnetic RADiation) and a web interface named OLTARIS (On-line Tool for the Assessment of Radiation in Space) are applicable to the LEO, Medium Earth Orbit (MEO) and

  2. Molecular dynamics simulation of lattice structure, radiation damage, and vibrational spectra of zircon (ZrSiO{sub 4}).

    SciTech Connect

    Liu, G. K.; Zhuang, H.-Z.; Beitz, J. V.

    2000-11-03

    The lattice structure, phonon density of states, and infrared spectrum for crystalline zircon, ZrSiO{sub 4}, have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A lattice block of ZrSiO{sub 4}, which contains 343 unit cells with dimensions of 4.6249 x 4.6249 x 4.1874 nm{sub 3} and containing 8232 ions, was considered in our calculations. The simulated lattice structure agreed with that determined from x-ray and neutron diffraction experiments. The vibrational modes and absorption spectrum were calculated based on the simulated lattice and compared with infrared absorption spectra. Characteristic lines in infrared spectra obtained from previous experiments on natural and synthetic zircon were assigned to specific bond structures by interactive MD simulations with variation of selected potential parameters. It is shown that the O-Si-O three-body correlations in the SiO{sub 4} tetrahedron significantly influence the spectrum. It is demonstrated that the oxygen ions that are parallel and perpendicular to the c-axis in the SiO{sub 4} tetrahedron are inequivalent and make different contributions to the vibration spectrum. The energy distribution among 24 atoms in a unit cell in the 1011-cm{sup {minus}1} vibrational mode is shown in Fig. 1. Comparison between the simulated infrared absorption spectrum and that from experiments on synthetic zircon is shown in Fig. 2. The interactive method of fitting simulated results to those determined from experiments may be used as a tool for studying nanostructure and thermodynamics properties of materials. The model potentials for the ZrSiO{sub 4} lattice are refined and further applied to MD simulation of lattice disordering and line broadening that are induced by radiation damage processes and amorphization. We have further simulated alpha-decay-induced damage and dynamical recovery in the lattice of Zr

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

    PubMed

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

    2016-06-23

    Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman's idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments-the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories. PMID:27337339

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

    NASA Astrophysics Data System (ADS)

    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. Strong coupling constant from vacuum polarization functions in three-flavor lattice QCD with dynamical overlap fermions

    SciTech Connect

    Shintani, E.; Aoki, S.; Fukaya, H.; Hashimoto, S.; Kaneko, T.; Onogi, T.; Yamada, N.

    2010-10-25

    We determine the strong coupling constant {alpha}{sub s} from a lattice calculation of vacuum polarization functions (VPF) in three-flavor QCD with dynamical overlap fermions. Fitting lattice data of VPF to the continuum perturbative formula including the operator product expansion, we extract the QCD scale parameter {Lambda}{sub MS}{sup -(3)}. At the Z boson mass scale, we obtain {alpha}{sub s}{sup (5)}(M{sub z}) = 0.1181(3)(+14/-12), where the first error is statistical and the second is our estimate of various systematic uncertainties.

  6. Direct measurement of lattice dynamics and optical phonon excitation in semiconductor nanocrystals using femtosecond stimulated Raman spectroscopy.

    PubMed

    Hannah, Daniel C; Brown, Kristen E; Young, Ryan M; Wasielewski, Michael R; Schatz, George C; Co, Dick T; Schaller, Richard D

    2013-09-01

    We report femtosecond stimulated Raman spectroscopy measurements of lattice dynamics in semiconductor nanocrystals and characterize longitudinal optical (LO) phonon production during confinement-enhanced, ultrafast intraband relaxation. Stimulated Raman signals from unexcited CdSe nanocrystals produce a spectral shape similar to spontaneous Raman signals. Upon photoexcitation, stimulated Raman amplitude decreases owing to experimentally resolved ultrafast phonon generation rates within the lattice. We find a ∼600  fs, particle-size-independent depletion time attributed to hole cooling, evidence of LO-to-acoustic down-conversion, and LO phonon mode softening. PMID:25166708

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

    SciTech Connect

    Konstantinos Orginos; Silas Beane; Martin Savage

    2007-10-01

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

  8. Spin dynamics of paramagnetic centers with anisotropic g tensor and spin of 1/2.

    PubMed

    Maryasov, Alexander G; Bowman, Michael K

    2012-08-01

    The influence of g tensor anisotropy on spin dynamics of paramagnetic centers having real or effective spin of 1/2 is studied. The g anisotropy affects both the excitation and the detection of EPR signals, producing noticeable differences between conventional continuous-wave (cw) EPR and pulsed EPR spectra. The magnitudes and directions of the spin and magnetic moment vectors are generally not proportional to each other, but are related to each other through the g tensor. The equilibrium magnetic moment direction is generally parallel to neither the magnetic field nor the spin quantization axis due to the g anisotropy. After excitation with short microwave pulses, the spin vector precesses around its quantization axis, in a plane that is generally not perpendicular to the applied magnetic field. Paradoxically, the magnetic moment vector precesses around its equilibrium direction in a plane exactly perpendicular to the external magnetic field. In the general case, the oscillating part of the magnetic moment is elliptically polarized and the direction of precession is determined by the sign of the g tensor determinant (g tensor signature). Conventional pulsed and cw EPR spectrometers do not allow determination of the g tensor signature or the ellipticity of the magnetic moment trajectory. It is generally impossible to set a uniform spin turning angle for simple pulses in an unoriented or 'powder' sample when g tensor anisotropy is significant. PMID:22743542

  9. Formation of double glass in binary mixtures of anisotropic particles: Dynamic heterogeneities in rotations and displacements

    NASA Astrophysics Data System (ADS)

    Takae, Kyohei; Onuki, Akira

    2013-10-01

    We study glass behavior in a mixture of elliptic and circular particles in two dimensions at low temperatures using an orientation-dependent Lennard-Jones potential. The ellipses have a mild aspect ratio (˜1.2) and tend to align at low temperatures, while the circular particles play the role of impurities disturbing the ellipse orientations at a concentration of 20%. These impurities have a size smaller than that of the ellipses and attract them in the homeotropic alignment. As a result, the coordination number around each impurity is mostly 5 or 4 in glassy states. We realize double glass, where both the orientations and the positions are disordered but still hold mesoscopic order. We find a strong heterogeneity in the flip motions of the ellipses, which sensitively depends on the impurity clustering. In our model, a small fraction of the ellipses still undergo flip motions relatively rapidly even at low temperatures. In contrast, the nonflip rotations (with angle changes not close to ±π) are mainly caused by the cooperative configuration changes involving many particles. Then, there arises a long-time heterogeneity in the nonflip rotations closely correlated with the dynamic heterogeneity in displacements.

  10. Formation of double glass in binary mixtures of anisotropic particles: dynamic heterogeneities in rotations and displacements.

    PubMed

    Takae, Kyohei; Onuki, Akira

    2013-10-01

    We study glass behavior in a mixture of elliptic and circular particles in two dimensions at low temperatures using an orientation-dependent Lennard-Jones potential. The ellipses have a mild aspect ratio (∼1.2) and tend to align at low temperatures, while the circular particles play the role of impurities disturbing the ellipse orientations at a concentration of 20%. These impurities have a size smaller than that of the ellipses and attract them in the homeotropic alignment. As a result, the coordination number around each impurity is mostly 5 or 4 in glassy states. We realize double glass, where both the orientations and the positions are disordered but still hold mesoscopic order. We find a strong heterogeneity in the flip motions of the ellipses, which sensitively depends on the impurity clustering. In our model, a small fraction of the ellipses still undergo flip motions relatively rapidly even at low temperatures. In contrast, the nonflip rotations (with angle changes not close to ±π) are mainly caused by the cooperative configuration changes involving many particles. Then, there arises a long-time heterogeneity in the nonflip rotations closely correlated with the dynamic heterogeneity in displacements. PMID:24229182

  11. Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations.

    PubMed

    Meena, Santosh Kumar; Sulpizi, Marialore

    2013-12-01

    We use molecular dynamics simulations in order to understand the microscopic origin of the asymmetric growth mechanism in gold nanorods. We provide the first atomistic model of different surfaces on gold nanoparticles in a growing electrolyte solution, and we describe the interaction of the metal with the surfactants, namely, cetyltrimethylammonium bromide (CTAB) and the ions. An innovative aspect is the inclusion of the role of the surfactants, which are explicitly modeled. We find that on all the investigated surfaces, namely, (111), (110), and (100), CTAB forms a layer of distorted cylindrical micelles where channels among micelles provide direct ion access to the surface. In particular, we show how AuCl2(-) ions, which are found in the growth solution, can freely diffuse from the bulk solution to the gold surface. We also find that the (111) surface exhibits a higher CTAB packing density and a higher electrostatic potential. Both elements would favor the growth of gold nanoparticles along the (111) direction. These findings are in agreement with the growth mechanisms proposed by the experimental groups of Murphy and Mulvaney. PMID:24224887

  12. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    DOE PAGESBeta

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies ofmore » the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.« less

  13. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    SciTech Connect

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.

  14. Droplet impact dynamics for two liquids impinging on anisotropic superhydrophobic surfaces

    NASA Astrophysics Data System (ADS)

    Pearson, John T.; Maynes, Daniel; Webb, Brent W.

    2012-09-01

    Droplet impingement experiments were performed on grooved hydrophobic surfaces with cavity fractions of 0, 80, and 93 % using droplets of water and a 50 %/50 % water/glycerol mixture. The influence of liquid viscosity, cavity fraction, and spreading direction, relative to the surface grooves, is explored qualitatively and quantitatively. The maximum droplet spread diameter, velocity of the rebounding jet, and the time delay between droplet impact and jet emission were characterized for Weber numbers, We, based on droplet impact speed and diameter, up to 500. The unequal shear stresses and contact angles influence the maximum spread diameters in the two primary spread directions. At We > 100, the ratio of the spread diameter along the direction of the grooves to the spread diameter perpendicular to the grooves increases above unity with increasing We. The maximum droplet spread diameter is compared to recent predictive models, and the data reveal differing behavior for the two fluids considered. The results also reveal the existence of very high relative jet velocities in the range 5 ≤ We ≤ 15 for water droplets, while such jets were not observed for the more viscous mixture. Further, in the range 115 ≤ We ≤ 265, the water/glycerol jet formation dynamics are radically different from the water behavior. Most evident is the existence of two-pronged jets, which arise from the anisotropy of the surface and the unequal shear stresses and contact angles that prevail on the surfaces. It is these influences that give rise to differences in the maximum spread diameters in the two primary spread directions. Similar two-pronged jet emission was observed for water over the very narrow range of We from 91 to 96. The issuing jet velocities were also observed to increase with increasing cavity fraction for both fluids and over the entire range of We explored. Lastly, the elapsed time between droplet impact and jet emission decreased with increasing cavity fraction.

  15. Subparsec-scale dynamics of a dusty gas disk exposed to anisotropic AGN radiation with frequency-dependent radiative transfer

    NASA Astrophysics Data System (ADS)

    Namekata, Daisuke; Umemura, Masayuki

    2016-04-01

    We explore the gas dynamics near the dust sublimation radius of active galactic nucleus (AGN). For the purpose, we perform axisymmetric radiation hydrodynamic simulations of a dusty gas disk of radius ≈1 pc around a supermassive black hole of mass 107 M⊙ taking into account (1) anisotropic radiation of accretion disk, (2) X-ray heating by corona, (3) radiative transfer of infrared (IR) photons reemitted by dust, (4) frequency dependency of direct and IR radiations, and (5) separate temperatures for gas and dust. As a result, we find that for Eddington ratio ≈0.77, a nearly neutral, dense (≈106 - 8 cm-3), geometrically-thin (h/r < 0.06) disk forms with a high velocity (≈200 ˜ 3000 km s-1) dusty outflow launched from the disk surface. The disk temperature is determined by the balance between X-ray heating and various cooling, and the disk is almost supported by thermal pressure. Contrary to Krolik (2007), the radiation pressure by IR photons is not effective to thicken the disk, but rather compresses it. Thus, it seems difficult for a radiation-supported, geometrically-thick, obscuring torus to form near the dust sublimation radius as far as the Eddington ratio is high (˜1). The mass outflow rate is 0.05 - 0.1 M⊙/yr and the column density of the outflow is NH ≲ 1021 cm-2. To explain observed type-II AGN fraction, it is required that outflow gas is extended to larger radii (r ≳ 10 pc) or that a denser dusty wind is launched from smaller radii (r ˜ 104 Rg).

  16. Improved understanding of the dynamic response in anisotropic directional composite materials through the combination of experiments and modeling

    NASA Astrophysics Data System (ADS)

    Alexander, C. S.; Key, C. T.; Schumacher, S. C.

    2014-05-01

    Recently there has been renewed interest in the dynamic response of composite materials; specifically low density epoxy matrix binders strengthened with continuous reinforcing fibers. This is in part due to the widespread use of carbon fiber composites in military, commercial, industrial, and aerospace applications. The design community requires better understanding of these materials in order to make full use of their unique properties. Planar impact testing was performed resulting in pressures up to 15 GPa on a unidirectional carbon fiber - epoxy composite, engineered to have high uniformity and low porosity. Results illustrate the anisotropic nature of the response under shock loading. Along the fiber direction, a two-wave structure similar to typical elastic-plastic response is observed, however, when shocked transverse to the fibers, only a single bulk shock wave is detected. At higher pressures, the epoxy matrix dissociates resulting in a loss of anisotropy. Greater understanding of the mechanisms responsible for the observed response has been achieved through numerical modeling of the system at the micromechanical level using the CTH hydrocode. From the simulation results it is evident that the observed two-wave structure in the longitudinal fiber direction is the result of a fast moving elastic precursor wave traveling in the carbon fibers ahead of the bulk response in the epoxy resin. Similarly, in the transverse direction, results show a collapse of the resin component consistent with the experimental observation of a single shock wave traveling at speeds associated with bulk carbon. Experimental and simulation results will be discussed and used to show where additional mechanisms, not fully described by the currently used models, are present.

  17. Lattice gas and lattice Boltzmann computational physics

    SciTech Connect

    Chen, S.

    1993-05-01

    Recent developments of the lattice gas automata method and its extension to the lattice Boltzmann method have provided new computational schemes for solving a variety of partial differential equations and modeling different physics systems. The lattice gas method, regarded as the simplest microscopic and kinetic approach which generates meaningful macroscopic dynamics, is fully parallel and can be easily programmed on parallel machines. In this talk, the author will review basic principles of the lattice gas and lattice Boltzmann method, its mathematical foundation and its numerical implementation. A detailed comparison of the lattice Boltzmann method with the lattice gas technique and other traditional numerical schemes, including the finite-difference scheme and the pseudo-spectral method, for solving the Navier-Stokes hydrodynamic fluid flows, will be discussed. Recent achievements of the lattice gas and the the lattice Boltzmann method and their applications in surface phenomena, spinodal decomposition and pattern formation in chemical reaction-diffusion systems will be presented.

  18. Real-time dynamics in electron-lattice coupled system: Numerical study on an extended double-exchange model

    NASA Astrophysics Data System (ADS)

    Koshibae, Wataru; Furukawa, Nobuo; Nagaosa, Naoto

    2013-03-01

    We have developed a new theoretical method to study the photo-induced insulator-to-metal (IM) transition in strongly correlated electron systems [PRL 103, 266402 ('09) EPL 94, 27003 ('11).]. In the manganese oxides, it has been observed that the photo-induced dynamics with several tens of THz in frequency can drive IM transition [Nature Materials 6, 643 ('07).]. The excitation energy with several tens of THz in frequency is fairly lower than the insulating energy gap of the electronic state. In this study, we introduce an extended double exchange model where the conduction electron couples with the orbital-ordering field and lattice distortion, and numerically examine the lattice vibration induced IM transition in the electron-lattice coupled system. To simplify the numerical calculation, the electronic states are restricted in the Hilbert space for perfect ferromagnetic states involving the ground state. In the numerical simulation, we find that the low frequency vibration of Jahn-Teller distortion can change the orbital-ordering pattern and trigger the IM transition. A threshold behavior of the lattice-vibration induced IM transition and the electron-hole excitation by continuous forced lattice-vibration are also examined.

  19. Extracting Electric Polarizabilities from Lattice QCD

    SciTech Connect

    Will Detmold, William Detmold, Brian Tiburzi, Andre Walker-Loud

    2009-05-01

    Charged and neutral, pion and kaon electric polarizabilities are extracted from lattice QCD using an ensemble of anisotropic gauge configurations with dynamical clover fermions. We utilize classical background fields to access the polarizabilities from two-point correlation functions. Uniform background fields are achieved by quantizing the electric field strength with the proper treatment of boundary flux. These external fields, however, are implemented only in the valence quark sector. A novel method to extract charge particle polarizabilities is successfully demonstrated for the first time.

  20. Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion

    NASA Astrophysics Data System (ADS)

    Härkönen, Ville J.; Karttunen, Antti J.

    2014-01-01

    The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE) phenomenon is investigated by means of quasiharmonic approximation and applying it to equal time displacement correlation functions. The thermal properties of the studied clathrate frameworks, excluding the VII framework, resemble those of the crystalline silicon diamond structure. The clathrate framework VII was found to have an anomalous NTE temperature range up to 300 K and it is suitable for further studies of the mechanisms of NTE. Investigation of the displacement correlation functions revealed that in NTE, the volume derivatives of the mean square displacements and mean square relative displacements of atoms behave similarly to the vibrational entropy volume derivatives and consequently to the coefficients of thermal expansion as a function of temperature. All studied clathrate frameworks, excluding the VII framework, possess a phonon band gap or even two in the case of framework V.

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

    SciTech Connect

    Hahn, Steven

    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.

  2. Lattice dynamical investigations of Raman and infrared wavenumbers of scheelite structured silicates

    NASA Astrophysics Data System (ADS)

    Kaur, Harleen; Sinha, M. M.

    2015-12-01

    Lattice dynamical investigations have been made for MSiO4 (M=Zr, Hf, U) silicates having space group I41/a and symmetry C64h by calculating Raman and infrared wavenumbers. Wilson's GF matrix method has been used with normal coordinate analysis to compute the zone center phonons. The model involves four stretching and six bending force constants for the calculation of wavenumbers. The calculated zone center frequencies show satisfactory agreement with the available experimental results. All the infrared wavenumbers have been computed for HfSiO4 and USiO4 in the present study. A complete assignment of modes for the calculated Raman and infrared frequencies has also been made. An appropriate assignment of infrared modes of HfSiO4 and USiO4 has been made by using theoretical calculations. Evaluation for potential energy distribution for each mode has been made to determine the role of force constants for Raman and infrared wavenumbers.

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

    NASA Astrophysics Data System (ADS)

    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.

  4. First-principles study of the lattice dynamics of Sb2S3.

    PubMed

    Liu, Yun; Chua, Kun Ting Eddie; Sum, Tze Chien; Gan, Chee Kwan

    2014-01-01

    We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account using a mixed-space approach, resulting in the splitting of longitudinal and transverse optical (LO-TO) phonon branches near the zone center. Zone-center frequencies agree well with Raman scattering experiments. Due to the slow decay of the interatomic force constants (IFC), a minimal 2 × 4 × 2 supercell (Pnma setting) with 320 atoms is crucial for an accurate determination of the dispersion relations. Smaller supercells result in artificial acoustic phonon softening and unphysical lifting of degeneracies along high symmetry directions. We propose a scheme to investigate the convergence of the IFC with respect to the supercell sizes. The phonon softening can be attributed to the periodic images that affect the accuracy of the force constants, and the truncation of long-ranged forces. The commensuration of the q-vectors with the supercell size is crucial to preserve degeneracies in Sb2S3 crystals. PMID:24256722

  5. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

    NASA Astrophysics Data System (ADS)

    Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu

    2015-11-01

    We study the direct calculation of total energy derivatives for lattice dynamics and electron-phonon coupling calculations using supercell matrices with nonzero off-diagonal elements. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1/n1,m2/n2,m3/n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1,n2, and n3. If only diagonal supercell matrices are used, a supercell containing n1n2n3 primitive cells is required. We demonstrate that the use of nondiagonal supercells significantly reduces the computational cost of obtaining converged zero-point energies and phonon dispersions for diamond and graphite. We also perform electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size, which enables us to investigate the convergence of the zero-point renormalization to the thermal and optical band gaps of diamond.

  6. Dynamical correlations of the Quantum Dimer Model on the triangular lattice

    NASA Astrophysics Data System (ADS)

    Ralko, Arnaud; Ferrero, Michel; Becca, Federico; Ivanov, Dmitri; Mila, Frédéric

    2006-03-01

    Using Green's function Monte Carlo simulations, we have studied the zero-temperature properties of the quantum dimer model (QDM)on the triangular lattice [1] on clusters with up to 588 sites. A detailed comparison of the static properties in different topological sectors as a function of the cluster size and for different cluster shapes has allowed us to identify different phases, and to to show explicitly the presence of topological degeneracy in a phase close to the Rokhsar-Kivelson point, in agreement with an earlier suggestion [2]. We have also extended the Green's function Monte Carlo algorithm to calculate dynamical correlation functions. Preliminary results on the dimer-dimer correlations confirm the extension of the RVB phase and bring new insight on the nature of the transition to the √12 x√12 phase and on the type of long-range order realized in that phase.[1] A. Ralko, M. Ferrero, F. Becca, D. Ivanov and F. Mila, Phys. Rev. B, 71, 224109 (2005).[2] R. Moessner and S.L. Sondhi, Phys. Rev. Lett, 86, 1881 (2001).

  7. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide

    NASA Astrophysics Data System (ADS)

    Brivio, Federico; Frost, Jarvist M.; Skelton, Jonathan M.; Jackson, Adam J.; Weber, Oliver J.; Weller, Mark T.; Goñi, Alejandro R.; Leguy, Aurélien M. A.; Barnes, Piers R. F.; Walsh, Aron

    2015-10-01

    The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behavior, with successive transitions between orthorhombic, tetragonal, and cubic polymorphs around 165 and 327 K. Herein we report first-principles lattice dynamics (phonon spectrum) for each phase of CH3NH3PbI3 . The equilibrium structures compare well to solutions of temperature-dependent powder neutron diffraction. By following the normal modes, we calculate infrared and Raman intensities of the vibrations, and compare them to the measurement of a single crystal where the Raman laser is controlled to avoid degradation of the sample. Despite a clear separation in energy between low-frequency modes associated with the inorganic (PbI3-)n network and high-frequency modes of the organic CH3NH3+ cation, significant coupling between them is found, which emphasizes the interplay between molecular orientation and the corner-sharing octahedral networks in the structural transformations. Soft modes are found at the boundary of the Brillouin zone of the cubic phase, consistent with displacive instabilities and anharmonicity involving tilting of the PbI6 octahedra around room temperature.

  8. Lattice dynamics and elastic properties of the 4f electron system: CeN

    NASA Astrophysics Data System (ADS)

    Kanchana, V.; Vaitheeswaran, G.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Eriksson, O.

    2011-11-01

    The electronic structure, structural stability, and lattice dynamics of cerium mononitride are investigated using ab initio density-functional methods involving an effective potential derived from the generalized gradient approximation and without special treatment for the 4f states. The 4f states are hence allowed to hop from site to site, without an on-site Hubbard U, and contribute to the bonding, in a picture often referred to as itinerant. It is argued that this picture is appropriate for CeN at low temperatures, while the anomalous thermal expansion observed at elevated temperatures indicates entropy-driven localization of the Ce f electrons, similar to the behavior of elemental cerium. The elastic constants are predicted from the total energy variation of strained crystals and are found to be large, typical for nitrides. The phonon dispersions are calculated showing no soft modes, and the Grüneisen parameter behaves smoothly. The electronic structure is also calculated using the quasiparticle self-consistent GW approximation (where G denotes the Green's function and W denotes the screened interaction). The Fermi surface of CeN is dominated by large egg-shaped electron sheets centered on the X points, which stem from the p-f mixing around the X point. In contrast, assuming localized f electrons leads to a semimetallic picture with small band overlaps around X.

  9. Lattice dynamics of BaFe2X3(X=S,Se) compounds

    DOE PAGESBeta

    Popović, Z. V.; Šćepanović, M.; Lazarević, N.; Opačić, M.; Radonjić, M. M.; Tanasković, D.; Lei, Hechang; Petrovic, C.

    2015-02-27

    We present the Raman scattering spectra of the S=2 spin ladder compounds BaFe₂X₃ (X=S,Se) in a temperature range between 20 and 400 K. Although the crystal structures of these two compounds are both orthorhombic and very similar, they are not isostructural. The unit cell of BaFe₂S₃ (BaFe₂Se₃) is base-centered Cmcm (primitive Pnma), giving 18 (36) modes to be observed in the Raman scattering experiment. We have detected almost all Raman active modes, predicted by factor group analysis, which can be observed from the cleavage planes of these compounds. Assignment of the observed Raman modes of BaFe₂S(Se)₃ is supported by themore » lattice dynamics calculations. The antiferromagnetic long-range spin ordering in BaFe₂Se₃ below TN=255K leaves a fingerprint both in the A1g and B3g phonon mode linewidth and energy.« less

  10. Ion-specific control of the self-assembly dynamics of a nanostructured protein lattice.

    PubMed

    Rad, Behzad; Haxton, Thomas K; Shon, Albert; Shin, Seong-Ho; Whitelam, Stephen; Ajo-Franklin, Caroline M

    2015-01-27

    Self-assembling proteins offer a potential means of creating nanostructures with complex structure and function. However, using self-assembly to create nanostructures with long-range order whose size is tunable is challenging, because the kinetics and thermodynamics of protein interactions depend sensitively on solution conditions. Here we systematically investigate the impact of varying solution conditions on the self-assembly of SbpA, a surface-layer protein from Lysinibacillus sphaericus that forms two-dimensional nanosheets. Using high-throughput light scattering measurements, we mapped out diagrams that reveal the relative yield of self-assembly of nanosheets over a wide range of concentrations of SbpA and Ca(2+). These diagrams revealed a localized region of optimum yield of nanosheets at intermediate Ca(2+) concentration. Replacement of Mg(2+) or Ba(2+) for Ca(2+) indicates that Ca(2+) acts both as a specific ion that is required to induce self-assembly and as a general divalent cation. In addition, we use competitive titration experiments to find that 5 Ca(2+) bind to SbpA with an affinity of 67.1 ± 0.3 μM. Finally, we show via modeling that nanosheet assembly occurs by growth from a negligibly small critical nucleus. We also chart the dynamics of nanosheet size over a variety of conditions. Our results demonstrate control of the dynamics and size of the self-assembly of a nanostructured lattice, the constituents of which are one of a class of building blocks able to form novel hybrid nanomaterials. PMID:25494454

  11. Ion-Specific Control of the Self-Assembly Dynamics of a Nanostructured Protein Lattice

    PubMed Central

    2015-01-01

    Self-assembling proteins offer a potential means of creating nanostructures with complex structure and function. However, using self-assembly to create nanostructures with long-range order whose size is tunable is challenging, because the kinetics and thermodynamics of protein interactions depend sensitively on solution conditions. Here we systematically investigate the impact of varying solution conditions on the self-assembly of SbpA, a surface-layer protein from Lysinibacillus sphaericus that forms two-dimensional nanosheets. Using high-throughput light scattering measurements, we mapped out diagrams that reveal the relative yield of self-assembly of nanosheets over a wide range of concentrations of SbpA and Ca2+. These diagrams revealed a localized region of optimum yield of nanosheets at intermediate Ca2+ concentration. Replacement of Mg2+ or Ba2+ for Ca2+ indicates that Ca2+ acts both as a specific ion that is required to induce self-assembly and as a general divalent cation. In addition, we use competitive titration experiments to find that 5 Ca2+ bind to SbpA with an affinity of 67.1 ± 0.3 μM. Finally, we show via modeling that nanosheet assembly occurs by growth from a negligibly small critical nucleus. We also chart the dynamics of nanosheet size over a variety of conditions. Our results demonstrate control of the dynamics and size of the self-assembly of a nanostructured lattice, the constituents of which are one of a class of building blocks able to form novel hybrid nanomaterials. PMID:25494454

  12. Inelastic neutron scattering studies of the spin and lattice dynamics in iron arsenide compounds.

    SciTech Connect

    Osborn, R.; Rosenkranz, S.; Goremychkin, E. A.; Christianson, A. D.

    2009-03-20

    Although neutrons do not couple directly to the superconducting order parameter, they have nevertheless played an important role in advancing our understanding of the pairing mechanism and the symmetry of the superconducting energy gap in the iron arsenide compounds. Measurements of the spin and lattice dynamics have been performed on non-superconducting 'parent' compounds based on the LaFeAsO ('1111') and BaFe{sub 2}As{sub 2} ('122') crystal structures, and on electron and hole-doped superconducting compounds, using both polycrystalline and single crystal samples. Neutron measurements of the phonon density-of-state, subsequently supported by single crystal inelastic X-ray scattering, are in good agreement with ab initio calculations, provided the magnetism of the iron atoms is taken into account. However, when combined with estimates of the electron-phonon coupling, the predicted superconducting transition temperatures are less than 1 K, making a conventional phononic mechanism for superconductivity highly unlikely. Measurements of the spin dynamics within the spin density wave phase of the parent compounds show evidence of strongly dispersive spin waves with exchange interactions consistent with the observed magnetic order and a large anisotropy gap. Antiferromagnetic fluctuations persist in the normal phase of the superconducting compounds, but they are more diffuse. Below T{sub c}, there is evidence in three '122' compounds that these fluctuations condense into a resonant spin excitation at the antiferromagnetic wavevector with an energy that scales with T{sub c}. Such resonances have been observed in the high-T{sub c} copper oxides and a number of heavy fermion superconductors, where they are considered to be evidence of d-wave symmetry. In the iron arsenides, they also provide evidence of unconventional superconductivity, but a comparison with ARPES and other measurements, which indicate that the gaps are isotropic, suggests that the symmetry is more likely

  13. Inelastic Neutron Scattering Studies of the Spin and Lattice Dynamics inIron Arsenide Compounds

    SciTech Connect

    Christianson, Andrew D; Osborn, R.; Rosenkranz, Stephen; Goremychkin, E. A.

    2009-01-01

    Although neutrons do not couple directly to the superconducting order parameter, they have nevertheless played an important role in advancing our understanding of the pairing mechanism and the symmetry of the superconducting energy gap in the iron arsenide compounds. Measurements of the spin and lattice dynamics have been performed on non-superconducting 'parent' compounds based on the LaFeAsO ('1111') and BaFe{sub 2}As{sub 2} ('122') crystal structures, and on electron and hole-doped superconducting compounds, using both polycrystalline and single crystal samples. Neutron measurements of the phonon density-of-state, subsequently supported by single crystal inelastic X-ray scattering, are in good agreement with ab initio calculations, provided the magnetism of the iron atoms is taken into account. However, when combined with estimates of the electron-phonon coupling, the predicted superconducting transition temperatures are less than 1 K, making a conventional phononic mechanism for superconductivity highly unlikely. Measurements of the spin dynamics within the spin density wave phase of the parent compounds show evidence of strongly dispersive spin waves with exchange interactions consistent with the observed magnetic order and a large anisotropy gap. Antiferromagnetic fluctuations persist in the normal phase of the superconducting compounds, but they are more diffuse. Below T{sub c}, there is evidence in three '122' compounds that these fluctuations condense into a resonant spin excitation at the antiferromagnetic wavevector with an energy that scales with T{sub c}. Such resonances have been observed in the high-T{sub c} copper oxides and a number of heavy fermion superconductors, where they are considered to be evidence of d-wave symmetry. In the iron arsenides, they also provide evidence of unconventional superconductivity, but a comparison with ARPES and other measurements, which indicate that the gaps are isotropic, suggests that the symmetry is more likely

  14. Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

    SciTech Connect

    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.

  15. Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

    NASA Astrophysics Data System (ADS)

    Duan, Yuhua; Parlinski, K.

    2011-09-01

    The structural, electronic, lattice dynamical, optical, thermodynamic, and CO2 capture properties of monoclinic and triclinic phases of Li4SiO4 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 Li4SiO4 has a direct band gap of 5.24 eV while the triclinic Li4SiO4 phase has an indirect band gap of 4.98 eV. In both phases of Li4SiO4, the s orbital of O mainly contributes to the lower-energy second valence band (VB2) and the p orbitals contribute to the fist valence band (VB1) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB1 and VB2, and Si p orbitals mainly contribute to the higher portions of the VB1 and VB2. 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 γ-Li4SiO4; in the monoclinic Li4SiO4, 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 Li4SiO4 are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li4SiO4. The calculated relationships of the chemical potential versus temperature and CO2 pressure for reaction of Li4SiO4 with CO2 shows that Li4SiO4 could be a good candidate for a high-temperature CO2 sorbent while used for postcombustion capture technology.

  16. Quantitative analysis of tissue deformation dynamics reveals three characteristic growth modes and globally aligned anisotropic tissue deformation during chick limb development

    PubMed Central

    Morishita, Yoshihiro; Kuroiwa, Atsushi; Suzuki, Takayuki

    2015-01-01

    Tissue-level characterization of deformation dynamics is crucial for understanding organ morphogenetic mechanisms, especially the interhierarchical links among molecular activities, cellular behaviors and tissue/organ morphogenetic processes. Limb development is a well-studied topic in vertebrate organogenesis. Nevertheless, there is still little understanding of tissue-level deformation relative to molecular and cellular dynamics. This is mainly because live recording of detailed cell behaviors in whole tissues is technically difficult. To overcome this limitation, by applying a recently developed Bayesian approach, we here constructed tissue deformation maps for chick limb development with high precision, based on snapshot lineage tracing using dye injection. The precision of the constructed maps was validated with a clear statistical criterion. From the geometrical analysis of the map, we identified three characteristic tissue growth modes in the limb and showed that they are consistent with local growth factor activity and cell cycle length. In particular, we report that SHH signaling activity changes dynamically with developmental stage and strongly correlates with the dynamic shift in the tissue growth mode. We also found anisotropic tissue deformation along the proximal-distal axis. Morphogenetic simulation and experimental studies suggested that this directional tissue elongation, and not local growth, has the greatest impact on limb shaping. This result was supported by the novel finding that anisotropic tissue elongation along the proximal-distal axis occurs independently of cell proliferation. Our study marks a pivotal point for multi-scale system understanding in vertebrate development. PMID:25858459

  17. Rotation of Lipids in Membranes: Molecular Dynamics Simulation, 31P Spin-Lattice Relaxation, and Rigid-Body Dynamics

    PubMed Central

    Klauda, Jeffery B.; Roberts, Mary F.; Redfield, Alfred G.; Brooks, Bernard R.; Pastor, Richard W.

    2008-01-01

    Molecular dynamics simulations and 31P-NMR spin-lattice (\\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}R_{1}\\end{equation*}\\end{document}) relaxation rates from 0.022 to 21.1 T of fluid phase dipalmitoylphosphatidylcholine bilayers are compared. Agreement between experiment and direct prediction from simulation indicates that the dominant slow relaxation (correlation) times of the dipolar and chemical shift anisotropy spin-lattice relaxation are ∼10 ns and 3 ns, respectively. Overall reorientation of the lipid body, consisting of the phosphorus, glycerol, and acyl chains, is well described within a rigid-body model. Wobble, with \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}D_{{\\bot}}=\\end{equation*}\\end{document} 1–2 × 108 s−1, is the primary component of the 10 ns relaxation; this timescale is consistent with the tumbling of a lipid-sized cylinder in a medium with the viscosity of liquid hexadecane. The value for \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}D_{{\\Vert}},\\end{equation*}\\end{document} the diffusion constant for rotation about the long axis of the lipid body, is difficult to determine precisely because of averaging by fast motions and wobble; it is tentatively estimated to be 1 × 107 s−1. The resulting D‖/D⊥

  18. Interface dynamics of immiscible two-phase lattice-gas cellular automata: A model with random dynamic scatterers and quenched disorder in two dimensions

    NASA Astrophysics Data System (ADS)

    Azevedo, R. M.; Montenegro-Filho, R. R.; Coutinho-Filho, M. D.

    2013-09-01

    We use a lattice gas cellular automata model in the presence of random dynamic scattering sites and quenched disorder in the two-phase immiscible model with the aim of producing an interface dynamics similar to that observed in Hele-Shaw cells. The dynamics of the interface is studied as one fluid displaces the other in a clean lattice and in a lattice with quenched disorder. For the clean system, if the fluid with a lower viscosity displaces the other, we show that the model exhibits the Saffman-Taylor instability phenomenon, whose features are in very good agreement with those observed in real (viscous) fluids. In the system with quenched disorder, we obtain estimates for the growth and roughening exponents of the interface width in two cases: viscosity-matched fluids and the case of unstable interface. The first case is shown to be in the same universality class of the random deposition model with surface relaxation. Moreover, while the early-time dynamics of the interface behaves similarly, viscous fingers develop in the second case with the subsequent production of bubbles in the context of a complex dynamics. We also identify the Hurst exponent of the subdiffusive fractional Brownian motion associated with the interface, from which we derive its fractal dimension and the universality classes related to a percolation process.

  19. Improved understanding of the dynamic response in anisotropic directional composite materials through the combination of experiments and modeling

    NASA Astrophysics Data System (ADS)

    Alexander, C.

    2013-06-01

    Recently there has been renewed interest in the dynamic response of composite materials; specifically low density epoxy resin binders strengthened with continuous reinforcing fibers. This is in part due to the widespread use of carbon fiber composites in military, commercial, industrial, and aerospace applications. The design community requires better understanding of these materials in order to make full use of their unique properties. Experimental testing has been performed on a unidirectional carbon fiber - epoxy composite, engineered to have high uniformity and low porosity. Planar impact testing was performed at the Shock Thermodynamics Applied Research (STAR) facility at Sandia National Labs resulting in pressures up to 15 GPa in the composite material. Results illustrate the anisotropic nature of the response under shock loading. Along the fiber direction, a two-wave structure similar to typical elastic-plastic response is observed, however, when shocked transverse to the fibers, only a single bulk shock wave is detected. The two-wave structure persists when impact occurs at angles up to 45 degrees off the fiber direction. At higher pressures, the epoxy matrix dissociates resulting in a loss of anisotropy. Details of the experimental configurations and results will be presented and discussed. Greater understanding of the mechanisms responsible for the observed response has been achieved through the use of numerical modeling of the system at the micromechanical level using the CTH hydrocode. From the simulation results it is evident that the observed two-wave structure in the longitudinal fiber direction is the result of a fast moving elastic precursor wave traveling in the carbon fibers ahead of the bulk response in the epoxy resin. Similarly, in the transverse direction, results show a collapse of the resin component consistent with the experimental observation of a single shock wave traveling at speeds associated with bulk carbon. These results will be

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

    NASA Astrophysics Data System (ADS)

    Jungfleisch, Matthias B.; Zhang, Wei; Ding, Junjia; Jiang, Wanjun; Sklenar, Joseph; Pearson, John E.; Ketterson, John B.; Hoffmann, Axel

    2016-02-01

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

  1. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

    NASA Astrophysics Data System (ADS)

    Skelton, Jonathan M.; Tiana, Davide; Parker, Stephen C.; Togo, Atsushi; Tanaka, Isao; Walsh, Aron

    2015-08-01

    We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, thermal-expansion coefficients, bulk moduli, heat capacities, and phonon frequencies, is evaluated quantitatively against available experimental data. We find that the phenomenological over- and under-binding characteristics of the local-density approximation and the PW91 and Perdew-Burke-Enzerhof (PBE) generalised-gradient approximation (GGA) functionals, respectively, are exaggerated at finite temperature, whereas the PBEsol GGA shows good general performance across all four systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) and revTPSS meta-GGAs provide relatively small improvements over PBE, with the latter being better suited to calculating structural and dynamical properties, but both are considerably more computationally demanding than the simpler GGAs. The dispersion-corrected PBE-D2 and PBE-D3 functionals perform well in describing the lattice dynamics of the zinc chalcogenides, whereas the lead chalcogenides appear to be challenging for these functionals. These findings show that quasi-harmonic calculations with a suitable functional can predict finite-temperature structure and properties with useful accuracy, and that this technique can serve as a means of evaluating the performance of new functionals in the future.

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

    NASA Astrophysics Data System (ADS)

    Qin, Hong

    2014-10-01

    The dynamics of charged particles in general linear focusing lattices is analyzed using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The general focusing lattices are allowed to include quadrupole, skew-quadrupole, solenoidal, and dipole components, as well as variation of beam energy and torsion of the fiducial orbit. The scalar envelope function is generalized into an envelope matrix, and the scalar envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation. The phase advance is generalized into a 4D symplectic rotation, or an U(2) element. Other components of the original CS theory, such as the CS invariant, transfer matrix, and Twiss functions all have their counterparts in the generalized theory with remarkably similar expressions. The gauge group of the generalized theory is analyzed. If the gauge freedom is fixed with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space quantum mechanics and optics has been recently realized. It is shown that the spectral and structural stability properties of a general focusing lattice are uniquely determined by the generalized phase advance. For structural stability, the generalized CS theory developed enables application of the Krein-Moser theory to significantly simplify the theoretical and numerical analysis. The generalized CS theory provides an effective tool to study the coupled dynamics of high-intensity charged particle beams and to discover more optimized lattice designs in the larger parameter space of general focusing lattices. Research supported by the U.S. Department of Energy.

  3. First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

    NASA Astrophysics Data System (ADS)

    Zhang, Huai-Yong; Zeng, Zhao-Yi; Zhao, Ying-Qin; Lu, Qing; Cheng, Yan

    2016-08-01

    Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO3) 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 BaTiO3 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 BaTiO3 among four phases and the thermodynamic properties of BaTiO3 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 αV, heat capacity CV, Grüneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO3 are estimated from 0 K to 200 K.

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

    SciTech Connect

    Guo, Y. J.; Gao, Y. J.; Ge, C. N; Guo, Y. Y.; Yan, Z. B.; Liu, J.-M.

    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.

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

    PubMed

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

    2016-03-01

    The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models. PMID:26917139

  6. Criticality and spin squeezing in the rotational dynamics of a Bose-Einstein condensate on a ring lattice

    NASA Astrophysics Data System (ADS)

    Kolář, M.; Opatrný, T.; Das, Kunal K.

    2015-10-01

    We examine the dynamics of circulating modes of a Bose-Einstein condensate confined in a toroidal lattice. Nonlinearity due to interactions leads to criticality that separates oscillatory and self-trapped phases among counterpropagating modes which however share the same physical space. In the mean-field limit, the criticality is found to substantially enhance sensitivity to rotation of the system. Analysis of the quantum dynamics reveals the fluctuations near criticality are significant, which we explain using spin-squeezing formalism visualized on a Bloch sphere. We utilize the squeezing to propose a Ramsey interferometric scheme that suppresses fluctuation in the relevant quadrature sensitive to rotation.

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

    NASA Astrophysics Data System (ADS)

    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

  8. Anisotropic spinfoam cosmology

    NASA Astrophysics Data System (ADS)

    Rennert, Julian; Sloan, David

    2014-01-01

    The dynamics of a homogeneous, anisotropic universe are investigated within the context of spinfoam cosmology. Transition amplitudes are calculated for a graph consisting of a single node and three links—the ‘Daisy graph’—probing the behaviour a classical Bianchi I spacetime. It is shown further how the use of such single node graphs gives rise to a simplification of states such that all orders in the spin expansion can be calculated, indicating that it is the vertex expansion that contains information about quantum dynamics.

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

    SciTech Connect

    Pal, S.; Das, K.; Barman, A.; Klos, J. W.; Gruszecki, P.; Krawczyk, M.; Hellwig, O.

    2014-10-20

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

  10. Dynamics of a degenerate Fermi gas in a one-dimensional optical lattice coupled to a cavity

    SciTech Connect

    Sun Qing; Hu Xinghua; Liu, W. M.; Ji Anchun

    2011-04-15

    We systematically study the dynamics of a one-dimensional degenerate Fermi gas in an optical-lattice potential coupled to a single-mode cavity field. We derive an effective model to study the nonperturbative effect caused by the cavity field. Our numerical results show that due to the addition of the optical-lattice potential, the system undergoes second-order transition to a bistable density-wave steady state, where the atoms form a density wave and the cavity field is bistable. In addition, the coherent oscillating behavior of the cavity photon number can be observed. We also present a feasible experimental protocol to realize these phenomena, which may be beneficial for future quantum-information applications.

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

    PubMed

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

    2015-11-13

    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. PMID:26613454

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

    NASA Astrophysics Data System (ADS)

    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.

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

    SciTech Connect

    Chui, C. P.; Zhou, Yan

    2014-08-15

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

  14. Nonlinear lattice dynamics as a basis for enhanced superconductivity in YBa2Cu3O6.5.

    PubMed

    Mankowsky, R; Subedi, A; Först, M; Mariager, S O; Chollet, M; Lemke, H T; Robinson, J S; Glownia, J M; Minitti, M P; Frano, A; Fechner, M; Spaldin, N A; Loew, T; Keimer, B; Georges, A; Cavalleri, A

    2014-12-01

    Terahertz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structures. In complex oxides, this method has been used to melt electronic order, drive insulator-to-metal transitions and induce superconductivity. Strikingly, coherent interlayer transport strongly reminiscent of superconductivity can be transiently induced up to room temperature (300 kelvin) in YBa2Cu3O6+x (refs 9, 10). Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and ab initio density functional theory calculations. We find that nonlinear lattice excitation in normal-state YBa2Cu3O6+x at above the transition temperature of 52 kelvin causes a simultaneous increase and decrease in the Cu-O2 intra-bilayer and, respectively, inter-bilayer distances, accompanied by anisotropic changes in the in-plane O-Cu-O bond buckling. Density functional theory calculations indicate that these motions cause drastic changes in the electronic structure. Among these, the enhancement in the character of the in-plane electronic structure is likely to favour superconductivity. PMID:25471882

  15. Nonlinear lattice dynamics as a basis for enhanced superconductivity in YBa2Cu3O6.5

    NASA Astrophysics Data System (ADS)

    Mankowsky, R.; Subedi, A.; Först, M.; Mariager, S. O.; Chollet, M.; Lemke, H. T.; Robinson, J. S.; Glownia, J. M.; Minitti, M. P.; Frano, A.; Fechner, M.; Spaldin, N. A.; Loew, T.; Keimer, B.; Georges, A.; Cavalleri, A.

    2014-12-01

    Terahertz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structures. In complex oxides, this method has been used to melt electronic order, drive insulator-to-metal transitions and induce superconductivity. Strikingly, coherent interlayer transport strongly reminiscent of superconductivity can be transiently induced up to room temperature (300 kelvin) in YBa2Cu3O6+x (refs 9, 10). Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and ab initio density functional theory calculations. We find that nonlinear lattice excitation in normal-state YBa2Cu3O6+x at above the transition temperature of 52 kelvin causes a simultaneous increase and decrease in the Cu-O2 intra-bilayer and, respectively, inter-bilayer distances, accompanied by anisotropic changes in the in-plane O-Cu-O bond buckling. Density functional theory calculations indicate that these motions cause drastic changes in the electronic structure. Among these, the enhancement in the character of the in-plane electronic structure is likely to favour superconductivity.

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

    NASA Astrophysics Data System (ADS)

    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''.

  17. Lattice dynamics and thermal conductivity of calcium fluoride via first-principles investigation

    NASA Astrophysics Data System (ADS)

    Qi, Yuan-Yuan; Zhang, Tian; Cheng, Yan; Chen, Xiang-Rong; Wei, Dong-Qing; Cai, Ling-Cang

    2016-03-01

    The lattice thermal conductivity of CaF2 is accurately computed from a first-principles theoretical approach based on an iterative solution of the Boltzmann transport equation. The second- and third-order interatomic force constants are generated from a real-space finite-difference supercell approach. Then, the force constants for both the second- and third-order potential interactions are used to calculate the lattice thermal conductivity and related physical quantities of CaF2 at temperatures ranging from 30 K to 1500 K. The obtained lattice thermal conductivity 8.6 W/(m.K) for CaF2 at room temperature agrees better with the experimental value than other theoretical data, demonstrating the promise of this parameter-free approach in providing precise descriptions of the lattice thermal conductivity of materials. The obtained dielectric parameters and phonon spectrum of CaF2 accord well with available data. Meanwhile, the temperature dependence curves of the lattice thermal conductivity, heat capacity, and phonon mean free path are presented.

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

    NASA Astrophysics Data System (ADS)

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

    2014-04-01

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

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

    SciTech Connect

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

    2014-04-08

    The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parametrized using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or a Uð2Þ element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Other components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant) all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space optics and phase space quantum mechanics has been recently realized. This gauge fixing also symmetrizes the generalized envelope equation and expresses the theory using only the generalized Twiss function β. The generalized phase advance completely determines the spectral and structural stability properties of a general focusing lattice. For structural stability, the generalized CS theory enables application of the Krein-Moser theory to greatly simplify the stability analysis. The generalized CS theory provides an effective tool to study coupled dynamics and to discover more optimized lattice designs in the larger parameter space of general focusing lattices.

  20. TOPICAL REVIEW: Overview of the lattice Boltzmann method for nano- and microscale fluid dynamics in materials science and engineering

    NASA Astrophysics Data System (ADS)

    Raabe, D.

    2004-11-01

    The article gives an overview of the lattice Boltzmann method as a powerful technique for the simulation of single and multi-phase flows in complex geometries. Owing to its excellent numerical stability and constitutive versatility it can play an essential role as a simulation tool for understanding advanced materials and processes. Unlike conventional Navier-Stokes solvers, lattice Boltzmann methods consider flows to be composed of a collection of pseudo-particles that are represented by a velocity distribution function. These fluid portions reside and interact on the nodes of a grid. System dynamics and complexity emerge by the repeated application of local rules for the motion, collision and redistribution of these coarse-grained droplets. The lattice Boltzmann method, therefore, is an ideal approach for mesoscale and scale-bridging simulations. It is capable to tackling particularly those problems which are ubiquitous characteristics of flows in the world of materials science and engineering, namely, flows under complicated geometrical boundary conditions, multi-scale flow phenomena, phase transformation in flows, complex solid-liquid interfaces, surface reactions in fluids, liquid-solid flows of colloidal suspensions and turbulence. Since the basic structure of the method is that of a synchronous automaton it is also an ideal platform for realizing combinations with related simulation techniques such as cellular automata or Potts models for crystal growth in a fluid or gas environment. This overview consists of two parts. The first one reviews the philosophy and the formal concepts behind the lattice Boltzmann approach and presents also related pseudo-particle approaches. The second one gives concrete examples in the area of computational materials science and process engineering, such as the prediction of lubrication dynamics in metal forming, dendritic crystal growth under the influence of fluid convection, simulation of metal foam processing, flow

  1. Finite-size effects in lattice QCD with dynamical Wilson fermions

    SciTech Connect

    Orth, Boris; Lippert, Thomas; Schilling, Klaus

    2005-07-01

    As computing resources are limited, 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 to push unquenched simulations with the Wilson action towards the computationally expensive regime of small quark masses we address the question whether one can possibly save computing time by extrapolating results from small lattices to the infinite volume, prior to the usual chiral and continuum extrapolations. In the present work the systematic volume dependence of simulated pion and nucleon masses is investigated and compared with a long-standing analytic formula by Luescher and with results from chiral perturbation theory (ChPT). We analyze data from hybrid Monte Carlo simulations with the standard (unimproved) two-flavor Wilson action at two different lattice spacings of a{approx_equal}0.08 and 0.13 fm. The quark masses considered correspond to approximately 85% and 50% (at the smaller a) and 36% (at the larger a) of the strange quark mass. At each quark mass we study at least three different lattices with L/a=10 to 24 sites in the spatial directions (L=0.85-2.08 fm). We find that an exponential ansatz fits the volume dependence of the pion masses well, but with a coefficient about an order of magnitude larger than the theoretical leading-order prediction. In the case of the nucleon we observe a remarkably good agreement between our lattice data and a recent formula from relativistic baryon ChPT.

  2. Response to dynamical modulation of the optical lattice for fermions in the Hubbard model

    SciTech Connect

    Xu Zhaoxin; Yang Shuxiang; Sheehy, Daniel E.; Moreno, Juana; Jarrell, Mark; Chiesa, Simone; Su Shiquan; Scalettar, Richard T.

    2011-08-15

    Fermionic atoms in a periodic optical lattice provide a realization of the single-band Hubbard model. Using quantum Monte Carlo simulations along with the maximum-entropy method, we evaluate the effect of a time-dependent perturbative modulation of the optical lattice amplitude on atomic correlations, revealed in the fraction of doubly occupied sites. We find that the effect of modulation depends strongly on the filling--the response of the double occupation is significantly different in the half-filled Mott insulator from that in the doped Fermi liquid region.

  3. Lattice Dynamics of Colloidal Crystals During Photopolymerization of Acrylic Monomer Matrix

    NASA Technical Reports Server (NTRS)

    Sunkara, Hari B.; Benjamin, Penn G.; Donald, Frazier O.; Ramachandran, N.

    1997-01-01

    Polymerization process are the major contributors for observed lattice compression and lattice disorder of the Crystalline Colloidal Arrays (CCA) of silica spheres in polymerized acrylic/methacrylic ester films. The effect of orientation of photocell with respect to the readiation source on Bragg diffraction of CCA indicated the presence of convective stirring in thin fluid system during the photopolymerization that deleteriously affect the periodic array structures. To devise reproducible and more efficient optical filters, experimental methods to minimize or eliminate convective instabilities in monomeric dispersions during polymerization are suggested.

  4. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential.

    PubMed

    Chen, Wenduo; Zhu, Youliang; Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures. PMID:26986851

  5. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

    PubMed Central

    Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures. PMID:26986851

  6. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors.

    PubMed

    Skelton, Jonathan M; Tiana, Davide; Parker, Stephen C; Togo, Atsushi; Tanaka, Isao; Walsh, Aron

    2015-08-14

    We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, thermal-expansion coefficients, bulk moduli, heat capacities, and phonon frequencies, is evaluated quantitatively against available experimental data. We find that the phenomenological over- and under-binding characteristics of the local-density approximation and the PW91 and Perdew-Burke-Enzerhof (PBE) generalised-gradient approximation (GGA) functionals, respectively, are exaggerated at finite temperature, whereas the PBEsol GGA shows good general performance across all four systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) and revTPSS meta-GGAs provide relatively small improvements over PBE, with the latter being better suited to calculating structural and dynamical properties, but both are considerably more computationally demanding than the simpler GGAs. The dispersion-corrected PBE-D2 and PBE-D3 functionals perform well in describing the lattice dynamics of the zinc chalcogenides, whereas the lead chalcogenides appear to be challenging for these functionals. These findings show that quasi-harmonic calculations with a suitable functional can predict finite-temperature structure and properties with useful accuracy, and that this technique can serve as a means of evaluating the performance of new functionals in the future. PMID:26277159

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Role of quantum fluctuations in the dissipative dynamics of a 1D Bose gas in an optical lattice

    NASA Astrophysics Data System (ADS)

    Rey, Ana Maria; Gea-Banacloche, Julio; Pupillo, Guido; Williams, Carl J.; Clark, Charles W.

    2005-03-01

    We will present a theoretical treatment[1] of the surprisingly large damping observed recently in a experiment done at NIST [2] where the transport properties of a harmonically trapped 1D Bose gas in a periodic (optical lattice) potential were studied by observing small amplitude dipole oscillations. In the absence of the lattice these oscillations are expected to be undamped (generalized Kohn's theorem), however, large damping of the dipole mode was observed in the experiment for very weak optical lattices and very small cloud displacements. We will show that the observed damping can be derived from a model whose main ingredients are (a) a large noncondensate fraction that arises as a direct consequence of the enhanced effective on-site interaction due to the tight transverse confinement, (b) the fact that a non-negligible part of it occupies high-momentum states and is therefore affected by dynamical instabilities, and (c) the interaction of the condensate atoms with the random field created by these noncondensate atoms when their equilibrium state is perturbed. We find good agreement between the model and the experimental results. [1] Julio Gea-Banacloche et al. cond-mat/0410677. [2] C. D. Fertig, K. et al.cond-mat/0410491.

  9. Comprehensive description of NMR cross-correlated relaxation under anisotropic molecular tumbling and correlated local dynamics on all time scales

    NASA Astrophysics Data System (ADS)

    Vögeli, Beat

    2010-07-01

    A simple general expression for the NMR cross-correlated relaxation rate under anisotropic molecular tumbling is presented for globular proteins. The derivation includes effects of fast and slow motion of the interaction tensors and correlation between them. Expressions suitable for practical analysis are tailored in dependence of standard order parameters of the individual interactions. It is shown that these order parameters must be sensitive to slow motion (slower than molecular tumbling) for detection of slow correlated motion. Such order parameters are those obtained from residual dipolar couplings but not those obtained from T1, T2, and heteronuclear Nuclear Overhauser Enhancement measurements.

  10. Ultracold two-body dynamics in optical lattices with topological singularities

    NASA Astrophysics Data System (ADS)

    Aghamalyan, Davit; Simoni, Andrea; Launay, Jean-Michel

    2016-05-01

    We study bound levels of two particles trapped in a 2D optical lattice. We use a short-range potential tuned to reproduce typical experimental conditions. Near-threshold bound states are computed using a spectral element discretization approach that guarantees exponential precision in the numerical results. High computational efficiency is attained due to the very sparse nature of the Hamiltonian in this representation. The calculated wavefunction is analyzed both in real and in momentum space. We perform calculations both for standard separable optical potentials and for lattice with topological singularities (Dirac cones) in the band structure. Extension to the calculation of scattering states will be addressed. This work was supported by the Agence Nationale de la Recherche (Contract No. ANR-12-BS04-0020-01).

  11. Statics, dynamics, and manipulations of bright matter-wave solitons in optical lattices

    SciTech Connect

    Kevrekidis, P.G.; Herring, G.; Frantzeskakis, D.J.; Carretero-Gonzalez, R.; Malomed, B.A.; Bishop, A.R.

    2005-02-01

    Motivated by the recent experimental achievements in the work with Bose-Einstein condensates (BECs), we consider bright matter-wave solitons, in the presence of a parabolic magnetic trap and a spatially periodic optical lattice (OL), in the attractive BEC. We examine pinned states of the soliton and their stability by means of perturbation theory. The analytical predictions are found to be in good agreement with numerical simulations. We then explore possibilities to use a time-modulated OL as a means of stopping and trapping a moving soliton, and of transferring an initially stationary soliton to a prescribed position by a moving OL. We also study the emission of radiation from the soliton moving across the combined magnetic trap and OL. We find that the soliton moves freely (without radiation) across a weak lattice, but suffers strong loss in deeper OLs.

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

  13. DNA-linked NanoParticle Lattices with Diamond Symmetry: Stability and Shape

    NASA Astrophysics Data System (ADS)

    Emamy, Hamed; Tkachenko, Alexei; Gang, Oleg; Starr, Francis

    The linking of nanoparticles (NP) by DNA has been proven to be an effective means to create NP lattices with specific order. Lattices with diamond symmetry are predicted to offer novel photonic properties, but self-assembly of such lattices has proven to be challenging due to the low packing fraction, sensitivity to bond orientation, and local heterogeneity. Recently, we reported an approach to create diamond NP lattices based on the association between anisotropic particles with well-defined tetravalent DNA binding topology and isotropically functionalized NP. Here, we use molecular dynamics simulations to evaluate the Gibbs free energy of these lattices, and thereby determine the stability of these lattices as a function of NP size. The lattice free energy has a minimum for NP size near 50 nm, and rapid increases for larger NP, destabilizing the lattice. We also predict the equilibrium shape for the cubic diamond crystallite using the Wulff construction method. Specifically, we predict the equilibrium shape using the surface energy for different crystallographic planes. We evaluate surface energy directly form molecular dynamics simulation, which we correlate with theoretical estimates from the expected number of broken DNA bonds along a facet.

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

    SciTech Connect

    Tie Lu; Xue Jukui

    2010-11-15

    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.

  15. Lattice Dynamical Interpretation of the Structure of \\zeta-Phase AgZn

    NASA Astrophysics Data System (ADS)

    Yamada, Yasusada; Noda, Yukio

    1988-04-01

    The crystal structure of \\zeta-phase AgZn has been reconsidered. It is shown that the static structure of \\zeta-AgZn is expressible in terms of (i) two types of lattice waves (phonon modes) and (ii) one type of probability density wave of Zn atom site-occupation. It is noted that the relevant phonon modes are the soft modes existing commonly in bcc Hume-Rothery alloys. It is pointed out that \\zeta-AgZn shares the common origin of stabilization with 9R martensites and ω-phase.

  16. Dynamics of an Electron in a Magnetic Field and in a Periodic Lattice

    NASA Astrophysics Data System (ADS)

    Adorjan, A. J.; Kaufman, M.

    1996-11-01

    We study the trajectory and the time dependence of the velocity of an electron moving in a 2d crystal in the presence of a magnetic field. This model is relevant to artificial 2d lattices(T.Geisel, J.Wagenhuber, P.Niebauer, G.Obermair, Phys.Rev.Lett.64,1581(1990)). The model is analyzed numerically by approximating the differential equations of motion with difference equations. To perform the calculations we use the mathematical package MathCad. We plan to use this study in undergraduate classes as an as an example of a research topic of current interest.

  17. Tunable mega-ampere electron current propagation in solids by dynamic control of lattice melt.

    PubMed

    MacLellan, D A; Carroll, D C; Gray, R J; Booth, N; Burza, M; Desjarlais, M P; Du, F; Neely, D; Powell, H W; Robinson, A P L; Scott, G G; Yuan, X H; Wahlström, C-G; McKenna, P

    2014-10-31

    The influence of lattice-melt-induced resistivity gradients on the transport of mega-ampere currents of fast electrons in solids is investigated numerically and experimentally using laser-accelerated protons to induce isochoric heating. Tailoring the heating profile enables the resistive magnetic fields which strongly influence the current propagation to be manipulated. This tunable laser-driven process enables important fast electron beam properties, including the beam divergence, profile, and symmetry to be actively tailored, and without recourse to complex target manufacture. PMID:25396375

  18. Structure and lattice dynamics of PrFe3(BO3)4: Ab initio calculation

    NASA Astrophysics Data System (ADS)

    Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.

    2016-06-01

    The crystal structure and phonon spectrum of PrFe3(BO3)4 are ab initio calculated in the context of the density functional theory. The ion coordinates in the unit cell of a crystal and the lattice parameters are evaluated from the calculations. The types and frequencies of the fundamental vibrations, as well as the line intensities of the IR spectrum, are determined. The elastic constants of the crystal are calculated. A "seed" frequency of the vibration strongly interacting with the electron excitation on the praseodymium ion is obtained for low-frequency A 2 mode. The calculated results are in agreement with the known experimental data.

  19. Tunable mega-ampere electron current propagation in solids by dynamic control of lattice melt

    DOE PAGESBeta

    MacLellan, D.  A.; Carroll, D.  C.; Gray, R.  J.; Booth, N.; Burza, M.; Desjarlais, M.  P.; Du, F.; Neely, D.; Powell, H.  W.; Robinson, A.  P. L.; et al

    2014-10-31

    The influence of lattice-melt-induced resistivity gradients on the transport of mega-ampere currents of fast electrons in solids is investigated numerically and experimentally using laser-accelerated protons to induce isochoric heating. Tailoring the heating profile enables the resistive magnetic fields which strongly influence the current propagation to be manipulated. This tunable laser-driven process enables important fast electron beam properties, including the beam divergence, profile, and symmetry to be actively tailored, and without recourse to complex target manufacture.

  20. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta{sub 3}N{sub 5}

    SciTech Connect

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

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    We present in detail the recently introduced entropic lattice Boltzmann model for compressible flows [N. Frapolli et al., Phys. Rev. E 92, 061301(R) (2015), 10.1103/PhysRevE.92.061301]. The model is capable of simulating a wide range of laminar and turbulent flows, from thermal and weakly compressible flows to transonic and supersonic flows. The theory behind the construction of the model is laid out and its thermohydrodynamic limit is discussed. Based on this theory and the hydrodynamic limit thereof, we also construct the boundary conditions necessary for the simulation of solid walls. We present the inlet and outlet boundary conditions as well as no-slip and free-slip boundary conditions. Details necessary for the implementation of the compressible lattice Boltzmann model are also reported. Finally, simulations of compressible flows are presented, including two-dimensional supersonic and transonic flows around a diamond and a NACA airfoil, the simulation of the Schardin problem, and the three-dimensional simulation of the supersonic flow around a conical geometry.

  2. Exotic and excited-state meson spectroscopy and radiative transitions from lattice QCD

    SciTech Connect

    Christopher Thomas

    2010-09-01

    We discuss recent progress in extracting the excited meson spectrum and radiative transition form factors using lattice QCD. We mention results in the charmonium sector, including the first lattice QCD calculation of radiative transition rates involving excited charmonium states, highlighting results for high spin and exotic states. We present recent results on a highly excited isovector meson spectrum from dynamical anisotropic lattices. Using carefully constructed operators we show how the continuum spin of extracted states can be reliably identified and confidently extract excited states, states with exotic quantum numbers and states of high spin. This spectrum includes the first spin-four state extracted from lattice QCD. We conclude with some comments on future prospects.

  3. Lattice dynamics of a mist-chemical vapor deposition-grown corundum-like Ga2O3 single crystal

    NASA Astrophysics Data System (ADS)

    Cuscó, R.; Domènech-Amador, N.; Hatakeyama, T.; Yamaguchi, T.; Honda, T.; Artús, L.

    2015-05-01

    The lattice dynamical properties of the corundum-like α-phase of Ga2O3 are investigated by means of Raman scattering experiments and ab-initio calculations. A high-quality, single-crystal thick epilayer was grown on sapphire by the mist-chemical vapor deposition method. The phonon frequencies at the Brillouin zone center of all the Raman-active modes are determined by polarized Raman scattering measurements on an α-Ga2O3 single crystal. By performing backscattering measurements from (0001) and (10 1 ¯ 0 ) faces, all Raman active modes are unambiguously identified. Density functional perturbation theory calculations were carried out to determine the symmetry and the frequency of the α-Ga2O3 lattice modes. We find a good agreement between the theoretical predictions and the Raman spectra. The relative intensity of the different modes and their polarizability are discussed. The Raman spectrum is dominated by a narrow A1g peak which indicates the high crystalline quality of the layers grown by the mist chemical vapor deposition method.

  4. Nucleon Axial Charge in (2+1)-Flavor Dynamical-Lattice QCD with Domain-Wall Fermions

    SciTech Connect

    Yamazaki, T.; Aoki, Y.; Blum, T.; Lin, H. W.; Lin, M. F.; Ohta, S.; Sasaki, S.; Tweedie, R. J.; Zanotti, J. M.

    2008-05-02

    We present results for the nucleon axial charge g{sub A} at a fixed lattice spacing of 1/a=1.73(3) GeV using 2+1 flavors of domain wall fermions on size 16{sup 3}x32 and 24{sup 3}x64 lattices (L=1.8 and 2.7 fm) with length 16 in the fifth dimension. The length of the Monte Carlo trajectory at the lightest m{sub {pi}} is 7360 units, including 900 for thermalization. We find finite volume effects are larger than the pion mass dependence at m{sub {pi}}=330 MeV. We also find a scaling with the single variable m{sub {pi}}L which can also be seen in previous two-flavor domain wall and Wilson fermion calculations. Using this scaling to eliminate the finite-volume effect, we obtain g{sub A}=1.20(6)(4) at the physical pion mass, m{sub {pi}}=135 MeV, where the first and second errors are statistical and systematic. The observed finite-volume scaling also appears in similar quenched simulations, but disappear when V{>=}(2.4 fm){sup 3}. We argue this is a dynamical quark effect.

  5. Effects of lateral diffusion on morphology and dynamics of a microscopic lattice-gas model of pulsed electrodeposition

    NASA Astrophysics Data System (ADS)

    Frank, Stefan; Roberts, Daniel E.; Rikvold, Per Arne

    2005-02-01

    The influence of nearest-neighbor diffusion on the decay of a metastable low-coverage phase (monolayer adsorption) in a square lattice-gas model of electrochemical metal deposition is investigated by kinetic Monte Carlo simulations. The phase-transformation dynamics are compared to the well-established Kolmogorov-Johnson-Mehl-Avrami theory. The phase transformation is accelerated by diffusion, but remains in accord with the theory for continuous nucleation up to moderate diffusion rates. At very high diffusion rates the phase-transformation kinetic shows a crossover to instantaneous nucleation. Then, the probability of medium-sized clusters is reduced in favor of large clusters. Upon reversal of the supersaturation, the adsorbate desorbs, but large clusters still tend to grow during the initial stages of desorption. Calculation of the free energy of subcritical clusters by enumeration of lattice animals yields a quasiequilibrium distribution which is in reasonable agreement with the simulation results. This is an improvement relative to classical droplet theory, which fails to describe the distributions, since the macroscopic surface tension is a bad approximation for small clusters.

  6. Inelastic neutron scattering of {gamma}-iron, and the determination of the elastic constants by lattice dynamics

    SciTech Connect

    Stassis, C.

    1993-10-01

    The physical properties of the various phases of iron have been the subject of numerous of numerous theoretical and experimental investigations. Of particular interest is the appearance of the fcc {gamma}-phase between approximately 1,200 K and 1,670 K. The authors were able to growth in situ single crystals of fcc iron of sufficient size to perform an inelastic neutron scattering study of the lattice dynamics of this phase of iron. The phonon dispersion curves along the [00{xi}],[{xi}{xi}0] and [{xi}{xi}{xi}] symmetry directions were measured at 1,428 K. A limited number of phonons were also measured at 1,227 K and 1,640 K to assess the temperature dependence of the phonon frequencies. The data collected at 1,428 K were used to evaluate the elastic constants, the phonon density of states and the lattice contribution to the specific heat. The measured dispersion curves of {gamma}-Fe are qualitatively similar to those of Ni (measured at 296 K) and Ni{sub 0.3}Fe{sub 0.7} (measured at 296 and 573 K).

  7. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    NASA Astrophysics Data System (ADS)

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.

    2016-06-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

  8. Dual subduction tectonics and plate dynamics of central Japan shown by three-dimensional P-wave anisotropic structure

    NASA Astrophysics Data System (ADS)

    Ishise, Motoko; Miyake, Hiroe; Koketsu, Kazuki

    2015-07-01

    The central Japanese subduction zone is characterized by a complex tectonic setting affected by the dual subduction of oceanic plates and collisions between the island arcs. To better understand of the subduction system, we performed an anisotropic tomography analysis using P-wave arrival times from local earthquakes to determine the three-dimensional structure of P-wave azimuthal anisotropy in the overriding plate and the Pacific and Philippine Sea (PHS) slabs. The principal characteristics of anisotropy in the subducted and subducting plates are (1) in the overriding plate, the distribution pattern of fast direction of crustal anisotropy coincides with that of the strike of geological structure, (2) in the two oceanic plates, fast propagation directions of P-wave were sub-parallel to the directions of seafloor spreading. Additionally, our tomographic images demonstrate that (1) the bottom of the Median Tectonic Line, the longest fault zone in Japan, reaches to the lower crust, and seems to link to the source region of an inter-plate earthquake along the PHS slab, (2) the segmentation of the PHS slab - the Izu Islands arc, the Nishi-Shichito ridge, and the Shikoku basin - due to the formation history, is reflected in the regional variation of anisotropy. The tomographic study further implies that there might be a fragment of the Pacific slab suggested by a previous study beneath the Tokyo metropolitan area. The overall findings strongly indicate that seismic anisotropy analysis provide potentially useful information to understand a subduction zone.

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

    SciTech Connect

    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.

  10. Synthesis, lattice dynamics, and mechanical properties of a high-pressure scheelite phase of RVO4.

    PubMed

    Huang, Zuocai; Zhang, Lei; Pan, Wei

    2012-11-01

    High-pressure scheelite phases of RVO(4) (R = Y, Sm, Gd, Yb, Lu) compounds were prepared by high pressure (up to 25 GPa) from zircon RVO(4) compounds. Raman spectra of these scheelite phases of RVO(4) were determined and discussed in detail. Mechanical properties, including bulk, shear, Young's modulus, B/G and Poisson's ratios, of the scheelite phase of RVO(4) were measured by an ultrasonic method and compared with the results calculated by density functional theory. The calculated lattice parameters and mechanical properties are in good agreement with the experimental results. The radius and states of the 4f orbital of R show distinct effects on the mechanical properties. PMID:23075278

  11. From the Dynamics of Coupled Map Lattices to the Psychological Arrow of Time

    NASA Astrophysics Data System (ADS)

    Atmanspacher, Harald; Filk, Thomas; Scheingraber, Herbert

    2006-10-01

    Stable neuronal assemblies are generally regarded as neural correlates of mental representations. Their temporal sequence corresponds to the experience of a direction of time, sometimes called the psychological time arrow. We show that the stability of particular, biophysically motivated models of neuronal assemblies, called coupled map lattices, is supported by causal interactions among neurons and obstructed by non-causal or anti-causal interactions among neurons. This surprising relation between causality and stability suggests that those neuronal assemblies that are stable due to causal neuronal interactions, and thus correlated with mental representations, generate a psychological time arrow. Yet this impact of causal interactions among neurons on the directed sequence of mental representations does not rule out the possibility of mentally less efficacious non-causal or anti-causal interactions among neurons.

  12. Effective medium theory for anisotropic metamaterials

    PubMed Central

    Zhang, Xiujuan; Wu, Ying

    2015-01-01

    Materials with anisotropic material parameters can be utilized to fabricate many fascinating devices, such as hyperlenses, metasolids, and one-way waveguides. In this study, we analyze the effects of geometric anisotropy on a two-dimensional metamaterial composed of a rectangular array of elliptic cylinders and derive an effective medium theory for such a metamaterial. We find that it is possible to obtain a closed-form analytical solution for the anisotropic effective medium parameters, provided the aspect ratio of the lattice and the eccentricity of the elliptic cylinder satisfy certain conditions. The derived effective medium theory not only recovers the well-known Maxwell-Garnett results in the quasi-static regime, but is also valid beyond the long-wavelength limit, where the wavelength in the host medium is comparable to the size of the lattice so that previous anisotropic effective medium theories fail. Such an advance greatly broadens the applicable realm of the effective medium theory and introduces many possibilities in the design of structures with desired anisotropic material characteristics. A real sample of a recently theoretically proposed anisotropic medium, with a near-zero index to control the flux, is achieved using the derived effective medium theory, and control of the electromagnetic waves in the sample is clearly demonstrated. PMID:25599847

  13. Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

    NASA Astrophysics Data System (ADS)

    Zhang, Xudong; Quan, Shanyu; Ying, Caihong; Li, Zhijie

    2011-11-01

    First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.

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

    NASA Astrophysics Data System (ADS)

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

    2012-04-01

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

  15. Lattice dynamics and electron-phonon interaction in Bi/Bi2Te3 (111) heteroepitaxial film

    NASA Astrophysics Data System (ADS)

    Huang, G. Q.; Li, B.

    2013-12-01

    Bi/Bi2Te3 (111) heteroepitaxial film is a novel system which combines two-dimensional and three-dimensional topological insulators. The lattice dynamical properties and the electron-phonon coupling in this heteroepitaxial film are calculated by including spin-orbit coupling from density functional perturbation theory. Full phonon dispersion curves are calculated and the zone-center Raman active modes are analyzed. There is a large mismatch in the phonon densities of states between ultrathin Bi deposited layers and Bi2Te3 substrate, which might have a significant improvement of thermoelectric performance of this system. The large electron-phonon coupling λ in Bi/Bi2Te3 heteroepitaxial film suggests that this system may hopefully become a topological superconductor.

  16. Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations

    SciTech Connect

    Wang, Bao-Tian; Souvatzis, Petros; Eriksson, Olle; Zhang, Ping

    2015-05-07

    Pressure effects on the lattice dynamics and the chemical bonding of the three-dimensional topological insulator, Sb{sub 2}Te{sub 3}, have been studied from a first-principles perspective in its rhombohedral phase. Where it is possible to compare, theory agrees with most of the measured phonon dispersions. We find that the inclusion of relativistic effects, in terms of the spin-orbit interaction, affects the vibrational features to some extend and creates large fluctuations on phonon density of state in high frequency zone. By investigations of structure and electronic structure, we analyze in detail the semiconductor to metal transition at ∼2 GPa followed by an electronic topological transition at a pressure of ∼4.25 GPa.

  17. Crystal structure and lattice dynamics of Sr{sub 3}Y(BO{sub 3}){sub 3}

    SciTech Connect

    Maczka, M. Waskowska, A.; Majchrowski, A.; Kisielewski, J.; Szyrski, W.; Hanuza, J.

    2008-12-15

    X-ray, Raman and infrared (IR) studies of the Sr{sub 3}Y(BO{sub 3}){sub 3} (BOYS) single crystal grown by the Czochralski technique are presented. The crystal structure is trigonal, space group R3-bar (no. 148), and comprises six formula units in the unit cell with the hexagonal axes a=12.527(2) and c=9.280(2) A. The assignment of the observed vibrational modes is proposed on the basis of lattice dynamics calculations. The unusual large bandwidth of the internal modes and the enhancement of the principal mean square thermal displacements for BO{sub 3} and Y(1) indicate that some type of disorder is present in the studied crystal. - Graphical abstract: View of the crystal structure of BOYS along the c-axis.

  18. Pressure effects on the elastic and lattice dynamics properties of AlP from first-principles calculations

    SciTech Connect

    Lakel, S.; Okbi, F.; Ibrir, M.; Almi, K.

    2015-03-30

    We have performed first-principles calculations to investigate the behavior under hydrostatic pressure of the structural, elastic and lattice dynamics properties of aluminum phosphide crystal (AlP), in both zinc-blende (B3) and nickel arsenide (B8) phases. Our calculated structural and electronic properties are in good agreement with previous theoretical and experimental results. The elastic constants, bulk modulus (B), shear modulus (G), and Young's modulus (E), Born effective charge and static dielectric constant ε{sub 0}, were calculated with the generalized gradient approximations and the density functional perturbation theory (DFPT). Our results in the pressure behavior of the elastic and dielectric properties of both phases are compared and contrasted with the common III–V materials. The Born effective charge ZB decreases linearly with pressure increasing, while the static dielectric constant decreases quadratically with the increase of pressure.

  19. Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation.

    PubMed

    Wang, Ning; Peng, Jinhua; Pang, Aimin; Hu, Jianjiang; He, Tieshan

    2016-09-01

    Anisotropic mechanical response and chemical reaction process of cyclotrimethylene trinitramine (RDX) along crystal orientations were studied with molecular dynamics simulations using ReaxFF potential under repeated stress wave loading. In the simulations, shocks were propagated along the [010], [001], [210], [100], [111], and [102] orientations of crystal RDX at initial particle velocity Up in the range of 1∼4 km/s. For shocks at Up ≤ 2 km/s, local stacking fault and molecular conformational change can only cause marginal temperature and pressure increase without molecular decomposition. As shocks increase to Up ≥ 2.5 km/s, rupture of N-NO2 bond accompanied by partial HONO elimination dominates the main chemical reactions at the initial stage. The ordering of the follow-up consumption of NO2 and ring-breaking rate is directly consistent with that of increasing rate in temperature and pressure. The (210) and (100) planes are more sensitive to shocks in temperature and pressure profiles than the (111) plane, which agrees well with experimental observations and theoretical results in the literature. Therefore, the repeated dynamic loading model in conjunction with MD simulation using ReaxFF potential for crystal RDX indicates that these methods can be applied to study the mechanical response and chemical reaction process of polymer bonded explosives that are commonly subjected to compressive and tensile stress waves observed in practice. PMID:27568527

  20. Quasi-energy spectrum and dynamical localizations of two charged particles in a one-dimensional lattice system

    NASA Astrophysics Data System (ADS)

    Wang, Zhi-Gang; Suqing, Duan; Zhao, Xian-Geng

    2006-04-01

    The quasi-energy spectrum of two charged particles in a one-dimensional lattice system driven by an external field are theoretically studied with the help of numerical calculations. It is found that the quasi-energy spectrum splits into two regions. In the gourd-shaped region the Floquet states mainly contain the Wannier states |l,m> (l≠m), which describe the two particles occupy the different sites. The (avoid) crossing points in this region are corresponding to the dynamical localizations of the two particles which initially occupy on different sites when the distance between the initial sites is large. These conditions of dynamical localization are the same as that in single particle system. In the other region (electron electron or electron hole pair region), the Floquet states mainly contain the Wannier states |l,l>, which describe the two particles simultaneously occupy the lth site. The (avoid) crossing points in this region are corresponding to the dynamical localizations of the two particles happening which initially occupy on same site.