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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

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

    2015-02-12

    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 sp(2)-hybridized bonds in the tubular sheets.

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

    NASA Astrophysics Data System (ADS)

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

    2015-02-01

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

  4. Discrete vortices on anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Chen, Gui-Hua; Wang, Hong-Cheng; Chen, Zi-Fa

    2015-08-01

    We consider the effects of anisotropy on two types of localized states with topological charges equal to 1 in two-dimensional nonlinear lattices, using the discrete nonlinear Schrödinger equation as a paradigm model. We find that on-site-centered vortices with different propagation constants are not globally stable, and that upper and lower boundaries of the propagation constant exist. The region between these two boundaries is the domain outside of which the on-site-centered vortices are unstable. This region decreases in size as the anisotropy parameter is gradually increased. We also consider off-site-centered vortices on anisotropic lattices, which are unstable on this lattice type and either transform into stable quadrupoles or collapse. We find that the transformation of off-sitecentered vortices into quadrupoles, which occurs on anisotropic lattices, cannot occur on isotropic lattices. In the quadrupole case, a propagation-constant region also exists, outside of which the localized states cannot stably exist. The influence of anisotropy on this region is almost identical to its effects on the on-site-centered vortex case.

  5. Staggered Fermion Thermodynamics using Anisotropic Lattices

    NASA Astrophysics Data System (ADS)

    Levkova, L.

    2003-05-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with 2-flavors of dynamical fermions where all bare parameters and hence the physics scales are kept constant while the temperature is changed in small steps by varying only the number of the time slices. The results from a series of zero-temperature scale setting simulations are used to determine the Karsch coefficients and the equation of state at finite temperatures.

  6. Thermal D mesons from anisotropic lattice QCD

    NASA Astrophysics Data System (ADS)

    Kelly, Aoife; Skullerud, Jon-Ivar

    2017-03-01

    We present results for correlators and spectral functions of open charm mesons using 2+1 flavours of clover fermions on anisotropic lattices. The D mesons are found to dissociate close to the deconfinement crossover temperature Tc. Our preliminary results suggest a shift in the thermal D meson mass below Tc. Mesons containing strange quarks exhibit smaller thermal modifications than those containing light quarks.

  7. Discrete solitons and vortices on anisotropic lattices.

    PubMed

    Kevrekidis, P G; Frantzeskakis, D J; Carretero-González, R; Malomed, B A; Bishop, A R

    2005-10-01

    We consider the effects of anisotropy on solitons of various types in two-dimensional nonlinear lattices, using the discrete nonlinear Schrödinger equation as a paradigm model. For fundamental solitons, we develop a variational approximation that predicts that broad quasicontinuum solitons are unstable, while their strongly anisotropic counterparts are stable. By means of numerical methods, it is found that, in the general case, the fundamental solitons and simplest on-site-centered vortex solitons ("vortex crosses") feature enhanced or reduced stability areas, depending on the strength of the anisotropy. More surprising is the effect of anisotropy on the so-called "super-symmetric" intersite-centered vortices ("vortex squares"), with the topological charge equal to the square's size : we predict in an analytical form by means of the Lyapunov-Schmidt theory, and confirm by numerical results, that arbitrarily weak anisotropy results in dramatic changes in the stability and dynamics in comparison with the degenerate, in this case, isotropic, limit.

  8. Two-flavor QCD thermodynamics using anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Levkova, Ludmila; Manke, Thomas; Mawhinney, Robert

    2006-04-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero-temperature scale-setting simulations, which determine the Karsch coefficients, allows for the calculation of the equation of state at finite temperatures.

  9. Anisotropic lattice distortions in biogenic aragonite

    NASA Astrophysics Data System (ADS)

    Pokroy, Boaz; Quintana, John P.; Caspi, El'ad N.; Berner, Alex; Zolotoyabko, Emil

    2004-12-01

    Composite biogenic materials produced by organisms have a complicated design on a nanometre scale. An outstanding example of organic-inorganic composites is provided by mollusc seashells, whose superior mechanical properties are due to their multi-level crystalline hierarchy and the presence of a small amount (0.1-5 wt%) of organic molecules. The presence of organic molecules, among other characteristics, can influence the coherence length for X-ray scattering in biogenic crystals. Here we show the results of synchrotron high-resolution X-ray powder diffraction measurements in biogenic and non-biogenic (geological) aragonite crystals. On applying the Rietveld refinement procedure to the high-resolution diffraction spectra, we were able to extract the aragonite lattice parameters with an accuracy of 10 p.p.m. As a result, we found anisotropic lattice distortions in biogenic aragonite relative to the geological sample, maximum distortion being 0.1% along the c axis of the orthorhombic unit cell. The organic molecules could be a source of these structural distortions in biogenic crystals. This finding may be important to the general understanding of the biomineralization process and the development of bio-inspired 'smart' materials.

  10. Quark–gluon plasma phenomenology from anisotropic lattice QCD

    SciTech Connect

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

    2016-01-22

    The FASTSUM collaboration has been carrying out simulations of N{sub f} = 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.

  11. SU(3) lattice gauge autocorrelations with anisotropic action

    NASA Astrophysics Data System (ADS)

    Draper, Terrence; Nenkov, Constantine; Peardon, Mike

    1997-02-01

    We report results of autocorrelation measurements in pure SU(3) lattice gauge theory. The computations are performed on the CONVEX SPP1200 parallel platform within the CANOPY programming environment. The focus of our analysis is on typical autocorrelation times and optimization of the mixing ratio between overrelaxation and pseudo-heatbath sweeps for generating gauge field configurations. We study second order tadpole-improved approximation of the Wilson action in the gluon sector, which offers the advantage on smaller lattices (8 3 × 16 and 6 3 × 12 - 30). We also make use of anisotropic lattices, with temporal lattice spacing smaller than the spatial spacing, which prove useful for calculating noisy correlation functions with large spatial lattice discretization (of the order of 0.4 fm).

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculations.

    PubMed

    Liu, Gang; Wang, Haifeng; Gao, Yan; Zhou, Jian; Wang, Hui

    2017-01-25

    Borophene (boron sheet) as a new type of two-dimensional (2D) material was grown successfully recently. Unfortunately, the structural stability of freestanding borophene is still an open issue. Theoretical research has found that full hydrogenation can remove such instability, and the product is called borophane. In this paper, using first-principles calculations we investigate the lattice dynamics and thermal transport properties of borophane. The intrinsic lattice thermal conductivity and the relaxation time of borophane are investigated by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations. We find that the intrinsic lattice thermal conductivity of borophane is anisotropic, as the higher value (along the zigzag direction) is about two times of the lower one (along the armchair direction). The contributions of phonon branches to the lattice thermal conductivities along different directions are evaluated. It is found that both the anisotropy of thermal conductivity and the different phonon branches which dominate the thermal transport along different directions are decided by the group velocity and the relaxation time of phonons with very low frequency. In addition, the size dependence of thermal conductivity is investigated using cumulative thermal conductivity. The underlying physical mechanisms of these unique properties are also discussed in this paper.

  19. Vortex Dynamics in Anisotropic Superconductors

    NASA Astrophysics Data System (ADS)

    Steel, David Gordon

    Measurements of the ac screening response and resistance of superconducting Bi_2Sr _2CaCu_2O _8 (BSCCO) crystals have been used to probe the dynamics of the magnetic flux lines within the mixed state as a function of frequency, temperature, and applied dc field. For the particular range of temperature and magnetic field in which measurements were made, the systematic behavior of the observed dissipation peak in the screening response is consistent with electromagnetic skin size effects rather than a phase transition. According to microscopic theories of the interaction between the flux lines and a driving ac field, such a skin size effect is expected for the case when the vortex motion is diffusive in nature. However, diffusive motion is inconsistent with simple activation models that use a single value for the pinning energy (derived from direct measurement of the dc resistance). This contradiction suggests a distribution of pinning energies within the sample. Interlayer vortex decoupling has been directly observed as a function of temperature and applied magnetic field using electronic transport perpendicular to the layers in synthetic amorphous MoGe/Ge multilayer samples. Perpendicular transport has been shown to be a far more sensitive measure of the phase coupling between layers than in-plane properties. Below the decoupling temperature T_{D} the resistivity anisotropy collapses and striking nonlinearities appear in the perpendicular current-voltage behavior, which are not observed in parallel transport. A crossover in behavior is also observed at a field H _{x}, in accordance with theory. The data suggest the presence of a phase transition into a state with finite in-plane resistivity. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

  20. Chern-Simons theory of the anisotropic quantum Heisenberg antiferromagnet on a square lattice

    SciTech Connect

    Lopez, A. ); Rojo, A.G. Department of Physics, University of Michigan, Ann Arbor, Michigan 48109-1120 ); Fradkin, E. )

    1994-06-01

    We consider the anisotropic quantum Heisenberg antiferromagnetic (with anistropy [lambda]) on a square lattice using a Chern-Simons (or Wigner-Jordan) approach. We show that the average field approximation (AFA) yields a phase diagram with two phases: a Neel state for [lambda][gt][lambda][sub [ital c

  1. Nonperturbative study of the action parameters for anisotropic-lattice quarks

    SciTech Connect

    Foley, Justin; Cais, Alan O; Peardon, Mike; Ryan, Sinead M.

    2006-01-01

    A quark action designed for highly anisotropic-lattice simulations is discussed. The mass-dependence of the parameters in the action is studied and the results are presented. Applications of this action in studies of heavy quark quantities are described and results are presented from simulations at an anisotropy of six, for a range of quark masses from strange to bottom.

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

    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.

  3. Fractional random walk lattice dynamics

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

    We analyze time-discrete and time-continuous ‘fractional’ random walks on undirected regular networks with special focus on cubic periodic lattices in n  =  1, 2, 3,.. dimensions. The fractional random walk dynamics is governed by a master equation involving fractional powers of Laplacian matrices {{L}\\fracα{2}}} where α =2 recovers the normal walk. First we demonstrate that the interval 0<α ≤slant 2 is admissible for the fractional random walk. We derive analytical expressions for the transition matrix of the fractional random walk and closely related the average return probabilities. We further obtain the fundamental matrix {{Z}(α )} , and the mean relaxation time (Kemeny constant) for the fractional random walk. The representation for the fundamental matrix {{Z}(α )} relates fractional random walks with normal random walks. We show that the matrix elements of the transition matrix of the fractional random walk exihibit for large cubic n-dimensional lattices a power law decay of an n-dimensional infinite space Riesz fractional derivative type indicating emergence of Lévy flights. As a further footprint of Lévy flights in the n-dimensional space, the transition matrix and return probabilities of the fractional random walk are dominated for large times t by slowly relaxing long-wave modes leading to a characteristic {{t}-\\frac{n{α}} -decay. It can be concluded that, due to long range moves of fractional random walk, a small world property is emerging increasing the efficiency to explore the lattice when instead of a normal random walk a fractional random walk is chosen.

  4. 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.

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

    PubMed

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

    2004-06-18

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

  6. 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.

  7. 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.

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

    DOE PAGES

    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

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

    SciTech Connect

    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 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. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.

  10. 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.

  11. Green function method study of the anisotropic ferromagnetic Heisenberg model on a square lattice

    NASA Astrophysics Data System (ADS)

    Hu, Ai-Yuan; Chen, Yuan

    2008-06-01

    We study the phase diagram of the anisotropic ferromagnetic Heisenberg model on a square lattice. We use the double-time Green’s function method within the Callen decoupling approximation. The dependence of the Curie temperature Tc on the spin S and on the anisotropy parameter Δ ( Δ=0 and 1 correspond to the isotropic Heisenberg and Ising model, respectively) is obtained explicitly. Our results are in agreement with results obtained from other theoretical approaches.

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

    SciTech Connect

    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 and 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.

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

    DOE PAGES

    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

  14. 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.

  15. Lattice thermal expansion and anisotropic displacements in -sulfur from diffraction experiments and first-principles theory.

    PubMed

    George, Janine; Deringer, Volker L; Wang, Ai; Müller, Paul; Englert, Ulli; Dronskowski, Richard

    2016-12-21

    Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to quantify the thermal motion of atoms in crystals. ADPs are commonly derived from diffraction experiments, but recent developments have also enabled their first-principles prediction using periodic density-functional theory (DFT). Here, we combine experiments and dispersion-corrected DFT to quantify lattice thermal expansion and ADPs in crystalline α-sulfur (S8), a prototypical elemental solid that is controlled by the interplay of covalent and van der Waals interactions. We begin by reporting on single-crystal and powder X-ray diffraction measurements that provide new and improved reference data from 10 K up to room temperature. We then use several popular dispersion-corrected DFT methods to predict vibrational and thermal properties of α-sulfur, including the anisotropic lattice thermal expansion. Hereafter, ADPs are derived in the commonly used harmonic approximation (in the computed zero-Kelvin structure) and also in the quasi-harmonic approximation (QHA) which takes the predicted lattice thermal expansion into account. At the PPBE+D3(BJ) level, the QHA leads to excellent agreement with experiments. Finally, more general implications of this study for theory and experiment are discussed.

  16. Quantum Domain Walls Induce Incommensurate Supersolid Phase on the Anisotropic Triangular Lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Xue-Feng; Hu, Shijie; Pelster, Axel; Eggert, Sebastian

    2016-11-01

    We investigate the extended hard-core Bose-Hubbard model on the triangular lattice as a function of spatial anisotropy with respect to both hopping and nearest-neighbor interaction strength. At half-filling the system can be tuned from decoupled one-dimensional chains to a two-dimensional solid phase with alternating density order by adjusting the anisotropic coupling. At intermediate anisotropy, however, frustration effects dominate and an incommensurate supersolid phase emerges, which is characterized by incommensurate density order as well as an anisotropic superfluid density. We demonstrate that this intermediate phase results from the proliferation of topological defects in the form of quantum bosonic domain walls. Accordingly, the structure factor has peaks at wave vectors, which are linearly related to the number of domain walls in a finite system in agreement with extensive quantum Monte Carlo simulations. We discuss possible connections with the supersolid behavior in the high-temperature superconducting striped phase.

  17. Spin Chains with Dynamical Lattice Supersymmetry

    NASA Astrophysics Data System (ADS)

    Hagendorf, Christian

    2013-02-01

    Spin chains with exact supersymmetry on finite one-dimensional lattices are considered. The supercharges are nilpotent operators on the lattice of dynamical nature: they change the number of sites. A local criterion for the nilpotency on periodic lattices is formulated. Any of its solutions leads to a supersymmetric spin chain. It is shown that a class of special solutions at arbitrary spin gives the lattice equivalents of the {N}=(2,2) superconformal minimal models. The case of spin one is investigated in detail: in particular, it is shown that the Fateev-Zamolodchikov chain and its off-critical extension possess a lattice supersymmetry for all its coupling constants. Its supersymmetry singlets are thoroughly analysed, and a relation between their components and the weighted enumeration of alternating sign matrices is conjectured.

  18. A study of symmetry restoration at finite temperature in the O(4) model using anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Gavai, R. V.; Heller, U. M.; Karsch, F.; Plache, B.; Neuhaus, T.

    Results of investigations of the O(4) spin model at finite temperature using anisotropic lattices are presented. In both the large N approximation and the numerical simulations using the Wolff cluster algorithm we find that the ratio of the symmetry restoration temperature TSR to the Higgs mass mH is independent of the anisotropy. We obtain a lower bound of 0.59 ± 0.04 for the ratio, T SR/m H, at m H ⋍ 0.5 , which is lowered furhter by about 10% at m Ha ⋍ 1 .

  19. The Ising-Anisotropic Kondo Lattice in a transverse field: EDMFT study and implications for the global phase diagram

    NASA Astrophysics Data System (ADS)

    Nica, Emilian Marius; Ingersent, Kevin; Si, Qimiao

    2015-03-01

    Heavy-fermion materials exhibit a rich variety of phase transitions. Of particular interest are quantum phase transitions and the associated breakdown of the Fermi liquid picture. A theoretical example of this is the Kondo destruction effect in the context of local quantum criticality. To capture this effect and others, a zero-temperature global phase diagram for heavy-fermion materials has been proposed. It incorporates the competition between the Kondo effect (promoted by exchange coupling JK) and the variable quantum fluctuations of the local-moment magnetism (parameterized by G). We investigate this competition in the Ising-anisotropic Kondo lattice with a transverse magnetic field, where the field serves to tune G. We determine a zero-temperature phase diagram of this model within the extended dynamical mean-field theory (EDMFT), and discuss the implications of our results for the global phase diagram of heavy-fermion systems.

  20. Hall Effect in the Vortex Lattice of d-Wave Superconductors with Anisotropic Fermi Surfaces

    NASA Astrophysics Data System (ADS)

    Kohno, Wataru; Ueki, Hikaru; Kita, Takafumi

    2017-02-01

    On the basis of the augmented quasiclassical theory of superconductivity with the Lorentz force, we study the magnetic field dependence of the charge distribution due to the Lorentz force in a d-wave vortex lattice with anisotropic Fermi surfaces. Owing to the competition between the energy-gap and Fermi surface anisotropies, the charge profile in the vortex lattice changes dramatically with increasing magnetic field because of the overlaps of each nearest vortex-core charge. In addition, the accumulated charge in the core region may reverse its sign as a function of magnetic field. This strong field dependence of the vortex-core charge cannot be observed in the model with an isotropic Fermi surface.

  1. 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

  2. Lattice dynamics of a protein crystal.

    PubMed

    Meinhold, Lars; Merzel, Franci; Smith, Jeremy C

    2007-09-28

    All-atom lattice-dynamical calculations are reported for a crystalline protein, ribonuclease A. The sound velocities, density of states, heat capacity (C(V)) and thermal diffuse scattering are all consistent with available experimental data. C(V) proportional, variant T(1.68) for T < 35 K, significantly deviating from a Debye solid. In Bragg peak vicinity, inelastic scattering of x rays by phonons is found to originate from acoustic mode scattering. The results suggest an approach to protein crystal physics combining all-atom lattice-dynamical calculations with experiments on next-generation neutron sources.

  3. 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.

  4. Dynamic Scaling of Island-size Distribution on Anisotropic Surfaces

    NASA Astrophysics Data System (ADS)

    Li, Maozhi; Wang, E. G.; Liu, Banggui; Zhang, Zhenyu

    2002-03-01

    Dynamic scaling of island-size distribution on isotropic and anisotropic surfaces in submonolayer growth is systematically studied using kinetic Monte Carlo simulations. It is found that the island-size distribution in anisotropic submonolayer growth exhibits a general dynamic scaling behavior. An analytic expression is proposed for the scaling function, and is compared with the simulation results. This scaling function not only improves previous results for the isotropic growth (1), but also describes the scaling behavior of the island-size distribution in anisotropic submonolayer growth very well (2). 1. J. G. Amar and F. Family, Phys. Rev. Lett. 74, 2066 (1995). 2. M. Z. Li, E. G. Wang, B. G. Liu, and Z. Y. Zhang, Phys. Rev. Lett. (submitted).

  5. 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.

  6. 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

  7. 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.

  8. Simulation of flow of mixtures through anisotropic porous media using a lattice Boltzmann model.

    PubMed

    Mendoza, M; Wittel, F K; Herrmann, H J

    2010-08-01

    We propose a description for transient penetration simulations of miscible and immiscible fluid mixtures into anisotropic porous media, using the lattice Boltzmann (LB) method. Our model incorporates hydrodynamic flow, advection-diffusion, surface tension, and the possibility for global and local viscosity variations to consider various types of hardening fluids. The miscible mixture consists of two fluids, one governed by the hydrodynamic equations and one by advection-diffusion equations. We validate our model on standard problems like Poiseuille flow, the collision of a drop with an impermeable, solid interface and the deformation of the fluid due to surface tension forces. To demonstrate the applicability to complex geometries, we simulate the invasion process of mixtures into wood spruce samples.

  9. Structural transitions of the vortex lattice in anisotropic superconductors and fingering instability of electron droplets in an inhomogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Klironomos, Alexios

    I present a derivation of the nondispersive elastic moduli for the vortex lattice within the anisotropic Ginzburg-Landau model. I derive an extension of the virial theorem for superconductivity for anisotropic superconductors, with the anisotropy arising from s-d mixing or an anisotropic Fermi surface. The structural transition from rhombic to square vortex lattice is studied within this model along with the effects of thermal fluctuations on the structural transition. The reentrant transition from square to rhombic vortex lattice for high fields and the instability with respect to rigid rotations of the vortex lattice, predicted by calculations within the nonlocal London model, are also present in the anisotropic Ginzburg-Landau model. I also study the fingering of an electron droplet in a special Quantum Hall regime, where electrostatic forces are weak. Performing Monte Carlo simulations I study the growth and fingering of the electron droplet in an inhomogeneous magnetic field as the number of electrons is increased. I expand on recent theoretical results and find excellent agreement between my simulations and the theoretical predictions.

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

    PubMed

    Thesberg, Mischa; Sørensen, Erik S

    2014-10-22

    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°, 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.

  11. Fast dynamics for atoms in optical lattices.

    PubMed

    Łącki, Mateusz; Zakrzewski, Jakub

    2013-02-08

    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.

  12. Lattice gas dynamics under continuous measurement

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    The act of measurement has a profound consequences quantum systems. While this backaction has so far been discussed as being a limitation on the precision of measurements, it is increasingly being appreciated that measurement backaction is a powerful and versatile means of quantum control. We have previously demonstrated that backaction from position measurement can modify the coherent tunneling rate of a lattice gas through the Quantum Zeno effect. Here, we show how spatially designed measurement landscapes can be used to realize entropy segregation in lattice gases. This presents an alternate path to the longstanding challenge of realizing lattice gases with sufficiently low entropy to access regimes of correlated quantum behavior such as Néel ordered states. This work is supported by the ARO MURI on non-equilibrium dynamics.

  13. 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.

  14. 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.

  15. 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

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

    SciTech Connect

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

    1997-06-01

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

  17. Ground states of the Ising model on an anisotropic triangular lattice: stripes and zigzags.

    PubMed

    Dublenych, Yu I

    2013-10-09

    A complete solution of the ground-state problem for the Ising model on an anisotropic triangular lattice with the nearest-neighbor interactions in a magnetic field is presented. It is shown that this problem can be reduced to the ground-state problem for an infinite chain with the interactions up to the second neighbors. In addition to the known ground-state structures (which correspond to full-dimensional regions in the parameter space of the model), new structures are found (at the boundaries of these regions), in particular, zigzagging stripes similar to those observed experimentally in colloidal monolayers. Though the number of parameters is relatively large (four), all the ground-state structures of the model are constructed and analyzed and therefore the paper can be considered as an example of a complete solution of a ground-state problem for classical spin or lattice-gas models. The paper can also help to verify the correctness of some results obtained previously by other authors and concerning the ground states of the model under consideration.

  18. Pairing symmetries in a Hubbard model on an anisotropic triangular lattice

    NASA Astrophysics Data System (ADS)

    Watanabe, Tsutomu; Yokoyama, Hisatoshi; Tanaka, Yukio; Inoue, Jun-ichiro

    2007-10-01

    To consider the paring symmetry formed in organic compounds κ-(BEDT-TTF)2X, we study the half-filled-band Hubbard model on an anisotropic triangular lattice (t in two bond directions and t‧ in the other), using an optimization VMC method. As trial states, we adopt a coexisting state of an antiferromagnetic (AF) order and the dx2-y2 -wave RVB gap, in addition to the d + id- and d + d-wave gap states. In these states, we take account of the effect of band (or Fermi surface) renormalization. Magnetic Mott transitions occur, and a regime of robust superconductivity could not be found, in contrast with our previous study. In the insulating regime, the coexisting state in which an AF order prevails is always the lowest-energy state up to remarkably large t‧/t (≲1.3), whereas a dxy-wave RVB state becomes predominant when t‧/t exceeds this value. In the insulating regime, the effective Fermi surface, determined by the renormalized value t˜‧ / t , is markedly renormalized into different directions according to t‧/t; for t‧/t ≲ 1.3, it approaches that of the square lattice (t˜‧ / t = 0) , whereas for t‧/t ≳ 1.3, it becomes almost one-dimensional (t˜‧ / t≫ 1) .

  19. 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

  20. Transport on a lattice with dynamical defects.

    PubMed

    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.

  1. 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.

  2. Euclidean lattice simulation for dynamical supersymmetry breaking

    SciTech Connect

    Kanamori, Issaku; Suzuki, Hiroshi; Sugino, Fumihiko

    2008-05-01

    The global supersymmetry is spontaneously broken if and only if the ground-state energy is strictly positive. We propose to use this fact to observe the spontaneous supersymmetry breaking in Euclidean lattice simulations. For lattice formulations that possess a manifest fermionic symmetry, there exists a natural choice of a Hamiltonian operator that is consistent with a topological property of the Witten index. We confirm validity of our idea in models of the supersymmetric quantum mechanics. We then examine a possibility of a dynamical supersymmetry breaking in the two-dimensional N=(2,2) super Yang-Mills theory with the gauge group SU(2), for which the Witten index is unknown. Differently from a recent conjectural claim, our numerical result tempts us to conclude that supersymmetry is not spontaneously broken in this system.

  3. Dynamics for QCD on an Infinite Lattice

    NASA Astrophysics Data System (ADS)

    Grundling, Hendrik; Rudolph, Gerd

    2017-02-01

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

  4. Chern-Simons theory of the anisotropic quantum Heisenberg antiferromagnet on a square lattice

    NASA Astrophysics Data System (ADS)

    Lopez, Ana; Rojo, A. G.; Fradkin, Eduardo

    1994-06-01

    We consider the anisotropic quantum Heisenberg antiferromagnetic (with anistropy λ) on a square lattice using a Chern-Simons (or Wigner-Jordan) approach. We show that the average field approximation (AFA) yields a phase diagram with two phases: a Neèl state for λ>λc and a flux phase for λ<λc separated by a second-order transition at λc<1. We show that this phase diagram does not describe the XY regime of the antiferromagnet. Fluctuations around the AFA induce relevant operators which yield the correct phase diagram. We find an equivalence between the antiferromagnet and a relativistic field theory of two self-interacting Dirac fermions coupled to a Chern-Simons gauge field. The field theory has a phase diagram with the correct number of Goldstone modes in each regime and a phase transition at a critical coupling λ*>λc. We identify this transition with the isotropic Heisenberg point. It has a nonvanishing Neèl order parameter, which drops to zero discontinuously for λ<λ*.

  5. Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

    NASA Astrophysics Data System (ADS)

    Gao, Ji-Ming; Tang, Rong-An; Zhang, Zheng-Mei; Xue, Ju-Kui

    2016-11-01

    Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition. Supported by National Natural Science Foundation of China under Grant Nos.11274255, 11475027 and 11305132, Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, and Technology of Northwest Normal University, China under Grants No. NWNU-LKQN-11-26

  6. Improved gauge actions on anisotropic lattices I. Study of fundamental parameters in the weak coupling limit

    NASA Astrophysics Data System (ADS)

    Sakai, S.; Saito, T.; Nakamura, A.

    2000-09-01

    On anisotropic lattices with the anisotropy ξ=a σ/a τ the following basic parameters are calculated by perturbative method: (1) the renormalization of the gauge coupling in spatial and temporal directions, g σ and g τ, (2) the Λ parameter, (3) the ratio of the renormalized and bare anisotropy η=ξ/ξ B and (4) the derivatives of the coupling constants with respect to ξ, ∂g σ-2/∂ξ and ∂g τ-2/∂ξ . We employ the improved gauge actions which consist of plaquette and six-link rectangular loops, c 0P(1×1) μν+c 1P(1×2) μν. This class of actions covers Symanzik, Iwasaki and DBW2 actions. The ratio η shows an impressive behavior as a function of c 1, i.e., η>1 for the standard Wilson and Symanzik actions, while η<1 for Iwasaki and DBW2 actions. This is confirmed non-perturbatively by numerical simulations in weak coupling regions. The derivatives ∂g -2τ/∂ξ and ∂g -2σ/∂ξ also change sign as -c 1 increases. For Iwasaki and DBW2 actions they become opposite sign to those for standard and Symanzik actions. However, their sum is independent of the type of actions due to Karsch's sum rule.

  7. Integer lattice dynamics for Vlasov-Poisson

    NASA Astrophysics Data System (ADS)

    Mocz, Philip; Succi, Sauro

    2017-03-01

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

  8. 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.

  9. 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.

  10. Polaron dynamics in anisotropic Holstein-Peierls systems.

    PubMed

    Ribeiro Junior, Luiz Antonio; Stafström, Sven

    2017-02-01

    Polaron dynamics in anisotropic organic molecular semiconductors is theoretically investigated and simulated in the framework of a semi-classical Holstein-Peierls model. Our computational protocol is presented and applied to studies of a two-dimensional molecular crystal. The intermolecular (Peierls) parameters for a particular crystal direction are systematically changed in order to study the effect of anisotropy in the system. The usefulness of this methodology is highlighted by studying the polaron dynamics on a picosecond timescale, which provides a microscopic insight into the influence of the interplay between different intramolecular parameters on the charge transport mechanism. Our results show that the polaron mobility is substantially reduced in going from an anisotropic to an isotropic relationship between the Peierls parameters for different directions in the crystal. Interestingly, the molecular charge distribution presents three different signatures corresponding to a one-dimensional polaron, a two-dimensional polaron, and an intermediate state for which the polaron localization depends on the degree of anisotropy. Importantly, the two-dimensional polaron, which is present in the essentially isotropic system, is immobile whereas the other two types of polarons are mobile. This, in order for polaron transport to occur in a two-dimensional molecular based system, this system has to be anisotropic.

  11. Dynamic pressure-shear loading of materials using anisotropic crystals

    NASA Astrophysics Data System (ADS)

    Chhabildas, L. C.; Swegle, J. W.

    1980-09-01

    An experimental technique is described which uses anisotropic crystals to generate dynamic pressure-shear loading in materials. The coupled longitudinal and shear motion generated upon planar impact of the anisotropic crystal can be transmitted into a specimen bonded to the rear surface of the crystal, and monitored using velocity interferometer techniques. Test results using y-cut quartz generators and x-cut quartz and y-cut quartz samples indicate that shear stresses up to 0.35 GPa can be transmitted across epoxy-bonded interfaces. The technique has been successfully used to detect a 0.2 GPa shear wave in 6061-T6 aluminum at 0.7 GPa longitudinal stress. The shear wave velocity profiles have an accuracy of ±12%. The use of longer delay legs in the interferometer is suggested to improve the accuracy. Results obtained in this investigation are compared with numerical solutions obtained using the finite-difference wave propagation code TOODY.

  12. Flow and dispersion in anisotropic porous media: A lattice-Boltzmann study

    NASA Astrophysics Data System (ADS)

    Maggiolo, D.; Picano, F.; Guarnieri, M.

    2016-10-01

    Given their capability of spreading active chemical species and collecting electricity, porous media made of carbon fibers are extensively used as diffusion layers in energy storage systems, such as redox flow batteries. In spite of this, the dispersion dynamics of species inside porous media is still not well understood and often lends itself to different interpretations. Actually, the microscopic design of efficient porous media, which can potentially and effectively improve the performances of flow batteries, is still an open challenge. The present study aims to investigate the effect of fibrous media micro-structure on dispersion, in particular the effect of fiber orientation on drag and dispersion dynamics. Several lattice-Boltzmann simulations of flows through differently oriented fibrous media coupled with Lagrangian simulations of particle tracers have been performed. Results show that orienting fibers preferentially along the streamwise direction minimizes the drag and maximizes the dispersion, which is the most desirable condition for diffusion layers in flow batteries' applications.

  13. 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.

  14. Particle dynamics during the transition from isotropic to anisotropic turbulence

    NASA Astrophysics Data System (ADS)

    Lee, Chung-Min; Gylfason, Armann; Toschi, Federico

    2016-11-01

    Turbulent fluctuations play an important role on the dynamics of particles in turbulence, enhancing their dispersion and mixing. In recent years the statistical properties of particles in several statistically stationary turbulent flows have been the subject of many numerical and experimental studies. In many natural and industrial environments, however, one deals with turbulence in a transient state. As a prototype system, we investigate the transition from an isotropic to an anisotropic flow, namely looking at the influence of a developing mean flow on the dynamics of particles. We simulate, via direct numerical simulation, stationary homogeneous and isotropic turbulence and then suddenly impose a mean shear or strain. This allows us to quantify the effects of the mean flow on particle dynamics in these transient periods. Preliminary results on single particle properties, such as velocities and accelerations will be reported.

  15. 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.

  16. 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.

  17. Hadron spectroscopy in lattice QCD with dynamical quark loops

    SciTech Connect

    Fukugita, M.; Oyanagi, Y.; Ukawa, A.

    1986-08-25

    Hadron mass calculations are carried out in lattice QCD on a 9/sup 3/ x 18 lattice for flavor-nonsinglet mesons and baryons. Dynamical quark loops are fully incorporated with the Langevin technique. The contribution of dynamical quark loops significantly modifies the hadron masses in lattice units, but its dominant part can be absorbed into a shift of the coupling constant for the quark mass range we explored.

  18. Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory

    NASA Astrophysics Data System (ADS)

    George, Janine; Deringer, Volker L.; Wang, Ai; Müller, Paul; Englert, Ulli; Dronskowski, Richard

    2016-12-01

    Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to quantify the thermal motion of atoms in crystals. ADPs are commonly derived from diffraction experiments, but recent developments have also enabled their first-principles prediction using periodic density-functional theory (DFT). Here, we combine experiments and dispersion-corrected DFT to quantify lattice thermal expansion and ADPs in crystalline α-sulfur (S8), a prototypical elemental solid that is controlled by the interplay of covalent and van der Waals interactions. We begin by reporting on single-crystal and powder X-ray diffraction measurements that provide new and improved reference data from 10 K up to room temperature. We then use several popular dispersion-corrected DFT methods to predict vibrational and thermal properties of α-sulfur, including the anisotropic lattice thermal expansion. Hereafter, ADPs are derived in the commonly used harmonic approximation (in the computed zero-Kelvin structure) and also in the quasi-harmonic approximation (QHA) which takes the predicted lattice thermal expansion into account. At the PPBE+D3(BJ) level, the QHA leads to excellent agreement with experiments. Finally, more general implications of this study for theory and experiment are discussed.

  19. Investigation of the Geometry-Dependent Anisotropic Material Behavior of Filigree Struts in ALM-Produced Lattice Structures

    NASA Astrophysics Data System (ADS)

    Reinhart, Gunther; Teufelhart, Stefan; Riss, Fabian

    Additive Layer Manufacturing (ALM) shows a great potential for the production of lightweight designed components. The use of lattice structures is one of the most common approaches for lightweight design in ALM because they show a high stiffness and strength combined with a small mass. To reach an optimum design, these structures should not have a periodical build up, but have to be optimized concerning their course and the strut's diameters. For the load dependent adaption of the diameters, the material properties of such filigree structures have to be known well. This geometry-dependent, anisotropic material behavior is described in the following paper.

  20. Cluster dynamics and universality of Ising lattice gases

    NASA Astrophysics Data System (ADS)

    Heringa, J. R.; Blöte, H. W. J.

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

  1. Spin-liquid and magnetic phases in the anisotropic triangular lattice: The case of κ-(ET)2X

    NASA Astrophysics Data System (ADS)

    Tocchio, Luca F.; Parola, Alberto; Gros, Claudius; Becca, Federico

    2009-08-01

    The two-dimensional Hubbard model on the anisotropic triangular lattice, with two different hopping amplitudes t and t' , is relevant to describe the low-energy physics of κ-(ET)2X , a family of organic salts. The ground-state properties of this model are studied by using Monte Carlo techniques, on the basis of a recent definition of backflow correlations for strongly correlated lattice systems. The results show that there is no magnetic order for reasonably large values of the electron-electron interaction U and frustrating ratio t'/t=0.85 , suitable to describe the nonmagnetic compound with X=Cu2(CN)3 . On the contrary, Néel order takes place for weaker frustrations, i.e., t'/ ttilde 0.4-0.6 , suitable for materials with X=Cu2(SCN)2 , Cu[N(CN)2]Cl , or Cu[N(CN)2]Br .

  2. Spin-liquid and magnetic phases in the anisotropic triangular lattice: the case of κ-(ET)2X

    NASA Astrophysics Data System (ADS)

    Becca, Federico; Tocchio, Luca; Parola, Alberto; Gros, Claudius

    2010-03-01

    The two-dimensional Hubbard model on the anisotropic triangular lattice, with two different hopping amplitudes t and t^', is relevant to describe the low-energy physics of κ-(ET)2X, a family of organic salts. The ground-state properties of this model are studied by using Monte Carlo techniques, on the basis of a recent definition of backflow correlations for strongly-correlated lattice systems. The results show that there is no magnetic order for reasonably large values of the electron-electron interaction U and frustrating ratio t^'/t = 0.85, suitable to describe the non-magnetic compound with X=Cu2(CN)3. On the contrary, N'eel order takes place for weaker frustrations, i.e., t^'/t ˜0.4 0.6, suitable for materials with X=Cu2(SCN)2, Cu[N(CN)2]Cl, or Cu[N(CN)2]Br.

  3. A lower bound on {T SR}/{m H} in the O(4) model on anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Gavai, R. V.; Heller, U. M.; Karsch, F.; Neuhaus, T.; Plache, B.

    1992-11-01

    Results of an investigation of the O(4) spin model at finite temperature using anisotropic lattices are presented. In both the large N approximation and numerical simulations using the Wolff cluster algorithm we find that the ratio of the symmetry restoration temperature TSR to the Higgs mass mH is independent of the anisotropy ξ. From the numerical simulations we obtain a lower bound of {T SR}/{m H}⋍ 0.58 ± 0.02 at a value for the Higgs mass m Ha s ⋍ 0.5 , which is lowered further by about 10% at m Ha s ⋍ 1 . Requiring certain timelike correlation functions to coincide with their spacelike counterparts, quantum and scaling corrections to the anisotropy are determined and are found to be small i.e., the anisotropy is found to be close to the ratio of spacelike and timelike lattice spacings.

  4. Strong anisotropic dynamics of ultra-confined water.

    PubMed

    Kolesnikov, Alexander I; Anovitz, Lawrence M; Mamontov, Eugene; Podlesnyak, Andrey; Ehlers, Georg

    2014-11-26

    Dynamics of water confined in ∼5 Å diameter channels of beryl and cordierite single crystals were studied by using inelastic (INS) and quasielastic (QENS) neutron scattering. The INS spectra for both samples were similar and showed that there are no hydrogen bonds acting on water molecule, which experiences strong anisotropic potential, steep along the channels and very soft perpendicular to it. The high-resolution (3.4 μeV) QENS data revealed gradual freezing out of the water molecule dynamics for both minerals at temperatures below about 80 K when the scattering momentum transfer was parallel to the channels, but not when it was perpendicular to the channels. The QENS study with medium energy resolution (0.25 meV) of the beryl with the scattering momentum transfer along the channels showed gradual freezing out of water molecule dynamics at temperatures below about 200 K, whereas at higher temperatures the data could be described as 2-fold rotational jumps about the axis coinciding with the direction of the dipole moment (that is, perpendicular to the channels), with a residence time of 5.5 ps at 225 K. The energy resolution dependence of the apparent dynamics freezing temperature suggests gradual slowing down of the rotational jumps as the temperature is decreased, until the associated QENS broadening can no longer be detected, rather than actual freezing.

  5. Anisotropic dynamics of dipolar liquids in narrow slit pores.

    PubMed

    Froltsov, Vladimir A; Klapp, Sabine H L

    2006-04-07

    We report molecular dynamics simulation results for Stockmayer fluids confined to narrow slitlike pores with structureless, nonconducting walls. The translational and rotational dynamics of the dipolar particles have been investigated by calculating autocorrelation functions, diffusion coefficients, and relaxation times for various pore widths (five or less particle diameters) and directions parallel and perpendicular to the walls. The dynamic properties of the confined systems are compared to bulk properties, where corresponding bulk and pore states at the same temperature and chemical potential are determined in parallel grand canonical Monte Carlo simulations. We find that the dynamic behavior inside the pore depends on the distance from the walls and can be strongly anisotropic even in globally isotropic systems. This concerns especially the particles in the surface layers close to the walls, where the single particle and collective dipolar relaxation resemble that of true two-dimensional dipolar fluids with different in-plane and out-of-plane relaxations. On the other hand, bulklike relaxation is observed in the pore center of sufficiently wide pores.

  6. Critical dynamics of the classical anisotropic BCC Heisenberg antiferromagnet.

    NASA Astrophysics Data System (ADS)

    Tsai, Shan-Ho; Bunker, Alex; Landau, D. P.

    2001-03-01

    Large-scale spin-dynamics simulations have been used to investigate the dynamic behavior of the classical Heisenberg antiferromagnet with single-site uniaxial anisotropy, in bcc lattices. Time evolutions of spin configurations were determined numerically from coupled equations of motion for individual spins using an algorithm implemented by Krech et al [1], which is based on fourth-order Suzuki-Trotter decompositions of exponential operators. The dynamic structure factor S(q,ω) was calculated from the space- and time-displaced spin-spin correlation function. Preliminary results for the transverse and the longitudinal components of S(q,ω) show that while the former is propagative, with a relatively short time scale, the latter is diffusive and its computation requires very long time integrations. Because of difficulties for experiments to probe the critical region, experimental data have not yet been able to distinguish between competing theories. While limited by finite lattice size and finite integration time, simulations offer the hope of shedding light on the differences between theories and experiment. [1] M. Krech, A. Bunker, D.P. Landau, Comput. Phys. Commun. 111, 1 (1998). Supported by NSF and SDSC

  7. Photoinduced Enhancement of Anisotropic Charge Correlations on Triangular Lattices with Trimers

    NASA Astrophysics Data System (ADS)

    Yonemitsu, Kenji

    2017-02-01

    To explore nontrivial photoinduced modulations of charge correlations, we theoretically study photoinduced dynamics in quarter-filled extended Hubbard models with competing intersite repulsive interactions on triangular lattices with trimers, where the end points are crystallographically equivalent. The exact diagonalization method is used and the time-dependent Schrödinger equation is numerically solved during and after photoexcitation. Time-averaged double occupancy and intersite density-density correlations can be interpreted as due to effective on-site and intersite repulsive interactions, respectively, relative to transfer energies. In the case where the intersite repulsive interactions compete with each other, the anisotropy of their effective interactions can be enhanced with the help of the trimers, irrespective of whether the trimers are linear or bent. In particular, in the case where the arrangement of the trimers is close to that in α-(bis[ethylenedithio]-tetrathiafulvalene)2I3 [α-(BEDT-TTF)2I3] in the metallic phase, the effective on-site repulsion is enhanced relative to the transfer energies. The relevance of this theoretical finding to the experimentally observed optical freezing of charge motion is discussed.

  8. Topological spin liquids in the ruby lattice with anisotropic Kitaev interactions

    NASA Astrophysics Data System (ADS)

    Jahromi, Saeed S.; Kargarian, Mehdi; Masoudi, S. Farhad; Langari, Abdollah

    2016-09-01

    The ruby lattice is a four-valent lattice interpolating between honeycomb and triangular lattices. In this work we investigate the topological spin-liquid phases of a spin Hamiltonian with Kitaev interactions on the ruby lattice using exact diagonalization and perturbative methods. The latter interactions combined with the structure of the lattice yield a model with Z2×Z2 gauge symmetry. We mapped out the phase diagram of the model and found gapped and gapless spin-liquid phases. While the low-energy sector of the gapped phase corresponds to the well-known topological color code model on a honeycomb lattice, the low-energy sector of the gapless phases is described by an effective spin model with three-body interactions on a triangular lattice. A gap is opened in the spectrum in small magnetic fields, where we showed that the ground state has a finite topological entanglement entropy. We argue that the gapped phases could be possibly described by exotic excitations, and their corresponding spectrum is richer than the Ising phase of the Kitaev model.

  9. 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.

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

    DOE PAGES

    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

  11. Gluon and Ghost Dynamics from Lattice QCD

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  12. Superfluidity of fermions with repulsive on-site interaction in an anisotropic optical lattice near a Feshbach resonance

    NASA Astrophysics Data System (ADS)

    Wang, Bin; Duan, Luming

    2008-03-01

    We present numerical analysis of ground state properties of the one-dimensional general Hubbard model (GHM) with particle assisted tunnelling rates and repulsive on-site interaction (positive-U), which describes fermionic atoms in an anisotropic optical lattice near a wide Feshbach resonance. Our calculation uses the time evolving block decimation algorithm, which is an extension of the density matrix renormalization group and provides a well controlled method for one-dimensional systems. We show that the positive-U GHM, when hole doped from half-filling, shows up a phase with coexistence of quasi-long-range superfluid and charge-density-wave orders. This feature is different from the property of the conventional Hubbard model with positive-U, indicting the particle assisted tunneling in the GHM could bring in qualitatively new physics.

  13. Superfluidity of fermions with repulsive on-site interaction in an anisotropic optical lattice near a Feshbach resonance

    NASA Astrophysics Data System (ADS)

    Wang, B.; Duan, L.-M.

    2008-07-01

    We present a numerical study on ground state properties of a one-dimensional (1D) general Hubbard model (GHM) with particle-assisted tunnelling rates and repulsive on-site interaction (positive-U), which describes fermionic atoms in an anisotropic optical lattice near a wide Feshbach resonance. For our calculation, we utilize the time evolving block decimation (TEBD) algorithm, which is an extension of the density matrix renormalization group and provides a well-controlled method for 1D systems. We show that the positive-U GHM, when hole-doped from half-filling, exhibits a phase with coexistence of quasi-long-range superfluid and charge-density-wave orders. This feature is different from the property of the conventional Hubbard model with positive-U, indicating the particle-assisted tunnelling mechanism in GHM brings in qualitatively new physics.

  14. An Overview of Lattice-Gas Dynamics

    DTIC Science & Technology

    1997-11-01

    irreversible. There- fore, the CAM-8 dissipates heat like any conventional computer even though the Szilard entropy of the lattice gas is unchanged, but an...Reviews of Modern Physics, 49(3):435–479, 1977. [37] Leo P. Kadanoff and Jack Swift. Transport coefficients near the critical point: A master-equation

  15. 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.

  16. Magnetism and thermodynamics of the anisotropic frustrated spin-1 Heisenberg antiferromagnet on a body-centered cubic lattice

    NASA Astrophysics Data System (ADS)

    Mi, Bin-Zhou

    2017-02-01

    The magnetic and thermodynamic properties of anisotropic frustrated spin-1 Heisenberg antiferromagnet on a body-centered cubic lattice for Néel phase (the region of weak frustration) are systematically investigated by use of the double-time Green's function method within the random phase approximation and the Anderson and Callen's decoupling. The zero-temperature sublattice magnetization and Néel temperature increase with spin anisotropy strength and single-ion anisotropy strength, and decrease with frustration strength. This indicates that quantum fluctuation is suppressed by spin anisotropy and single-ion anisotropy, by contrast, is strengthened by frustration. It is possible to tune the quantum fluctuations by the competition of anisotropy strength and frustration strength to change the ground state properties of magnetic materials. Although we find that both the spin anisotropy and the single-ion anisotropy suppress the quantum fluctuations, but their respective effects on the thermodynamic quantities, especially the internal energy and free energy, are different at zero temperature and finite temperature. Furthermore, when these two kinds of anisotropic coexist, the effect of the spin anisotropy on the sublattice magnetization and internal energy is larger than that of the single-ion anisotropy.

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

    SciTech Connect

    Konstantinos Orginos; Martin Savage; Paulo Bedaque; Silas Beane

    2006-07-01

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

  18. Modulation of spin dynamics via voltage control of spin-lattice coupling in multiferroics

    DOE PAGES

    Zhu, Mingmin; Zhou, Ziyao; Peng, Bin; ...

    2017-02-03

    Our work aims at magnonics manipulation by the magnetoelectric coupling effect and is motivated by the most recent progresses in both magnonics (spin dynamics) and multiferroics fields. Here, voltage control of magnonics, particularly the surface spin waves, is achieved in La0.7Sr0.3MnO3/0.7Pb(Mg1/3Nb2/3)O3-0.3PbTiO3 multiferroic heterostructures. With the electron spin resonance method, a large 135 Oe shift of surface spin wave resonance (≈7 times greater than conventional voltage-induced ferromagnetic resonance shift of 20 Oe) is determined. A model of the spin-lattice coupling effect, i.e., varying exchange stiffness due to voltage-induced anisotropic lattice changes, has been established to explain experiment results with good agreement.more » In addition, an “on” and “off” spin wave state switch near the critical angle upon applying a voltage is created. The modulation of spin dynamics by spin-lattice coupling effect provides a platform for realizing energy-efficient, tunable magnonics devices.« less

  19. 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).

  20. 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.

  1. Colloidal sorting in dynamic optical lattices

    NASA Astrophysics Data System (ADS)

    Smith, Ryan L.; Spalding, G. C.; Dholakia, K.; MacDonald, M. P.

    2007-08-01

    Passive microfluidic sorting techniques based upon the interaction of particles with an optically defined potential energy landscape have possible advantages over active sorting techniques such as microfluorescence activated cell sorting (FACS), including ease of integration into lab-on-a-chip systems, reconfigurability, and scalability. Rather than analysing and deflecting a single-file stream of particles one by one, a passive approach intrinsically aimed at parallel processing may, ultimately, offer greater potential for high throughput. However attempts to sort many particles simultaneously in high density suspensions are inevitably limited by particle particle interactions, which lead to a reduction in the efficiency of the sorting. In this paper we describe two different approaches aimed at reducing colloidal traffic flow problems. We find that continuous translation of the sorting lattice helps to reduce nearest neighbour particle spacing, providing promise for efficiency improvements in future high throughput applications, and that a flashing lattice yields a reduction in unwanted pile-up and spillover effects which otherwise limit the efficiency of sorting.

  2. Composite Higgs Dynamics on the Lattice

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  3. 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.

  4. Effective Dirac dynamics of ultracold atoms in bichromatic optical lattices

    SciTech Connect

    Witthaut, D.; Salger, T.; Kling, S.; Grossert, C.; Weitz, M.

    2011-09-15

    We study the dynamics of ultracold atoms in tailored bichromatic optical lattices. By tuning the lattice parameters, one can readily engineer the band structure and realize a Dirac point, i.e., a true crossing of two Bloch bands. The dynamics in the vicinity of such a crossing is described by the one-dimensional Dirac equation, which is rigorously shown beyond the tight-binding approximation. Within this framework we analyze the effects of an external potential and demonstrate numerically that it is possible to demonstrate Klein tunneling with current experimental setups.

  5. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    NASA Astrophysics Data System (ADS)

    Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.

    2017-03-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.

  6. 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

    2016-04-14

    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.

  7. 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

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

    NASA Astrophysics Data System (ADS)

    Davis, Bruce L.; Hussein, Mahmoud I.

    2011-12-01

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

  9. Dynamics of anisotropic universe in f(G) gravity

    NASA Astrophysics Data System (ADS)

    Shamir, M. Farasat

    2017-04-01

    The main objective of this paper is to investigate anisotropic universe in f(G) gravity. Locally rotationally symmetric Bianchi type I cosmological model is considered for this purpose. First, some exact solutions with a well-known form of f(G) model are explored. In particular, two solutions are reported for the analysis. Secondly, we discuss the energy conditions for the model under consideration. The viability of the model is investigated via graphical analysis using the present day values of cosmological parameters. The strong energy condition is violated which shows that anisotropic universe in f(G) gravity supports the phenomenon of expansion of universe.

  10. Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations.

    PubMed

    Burden, Conrad J; Oakley, Aaron J

    2007-06-11

    Molecular dynamics (MD) simulations using empirical force fields are popular for the study of proteins. In this work, we compare anisotropic atomic fluctuations in nanosecond-timescale MD simulations with those observed in an ultra-high-resolution crystal structure of crambin. In order to make our comparisons, we have developed a compact graphical technique for assessing agreement between spatial atomic distributions determined by MD simulations and observed anisotropic temperature factors.

  11. 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

  12. 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

  13. Anisotropic invasion and its consequences in two-strategy evolutionary games on a square lattice

    NASA Astrophysics Data System (ADS)

    Szabó, György; Varga, Levente; Szabó, Mátyás

    2016-11-01

    We have studied invasion processes in two-strategy evolutionary games on a square lattice for imitation rule when the players interact with their nearest neighbors. Monte Carlo simulations are performed for systems where the pair interactions are composed of a unit strength coordination game when varying the strengths of the self-dependent and cross-dependent components at a fixed noise level. The visualization of strategy distributions has clearly indicated that circular homogeneous domains evolve into squares with an orientation dependent on the composition. This phenomenon is related to the anisotropy of invasion velocities along the interfaces separating the two homogeneous regions. The quantified invasion velocities indicate the existence of a parameter region in which the invasions are opposite for the horizontal (or vertical) and the tilted interfaces. In this parameter region faceted islands of both strategies shrink and the system evolves from a random initial state into the homogeneous state that first percolated.

  14. Breakdown of antiferromagnetism and the Coulomb phase for RVB states on anisotropic three-dimensional lattices

    NASA Astrophysics Data System (ADS)

    Beach, K. S. D.

    2015-03-01

    Nearest-neighbor (NN) resonating-valence-bond (RVB) wave functions often serve as prototype ground states for various frustrated models in two dimensions because of their lack of long-range magnetic correlations. In three dimensions, these states are generally not featureless, and their tendency is toward antiferromagnetic order. On the cubic and diamond lattices, for example, the NN RVB state exhibits both antiferromagnetism and power law dimer correlations characteristic of the ``Coulomb phase'' (in analogy with classical hardcore dimer models). The introduction of strong spatial anisotropy, however, leads to the destruction of these long-range and algebraic correlations, leaving behind an apparent short-range spin liquid state. We characterize the critical exponents at the phase boundaries for wave functions built from products of SU(2) singlets as well as their SU(N) generalizations and discuss attempts to construct a field theory that describes the transitions.

  15. Thermal transmission at Si/Ge interface: ab initio lattice dynamics calculation

    NASA Astrophysics Data System (ADS)

    Alkurdi, A.; Merabia, S.

    2017-01-01

    We perform lattice dynamics calculations (LD) on silicon/germanium interfaces using ab initio interatomic force constants to predict the interfacial phonon transmission as a function of both phonon frequency and the transmission angle. We carry out a spectral and angular analysis to quantify the contribution of each phonon mode in a given scattering direction. The effect of the interaction range was studied at this interface by taking account of more or less atom layers across the interface. Moreover, we were able to predict the thermal boundary conductance (TBC) as a function of the transmission angle and temperature as well. Our results show that, the thermal energy transmission is highly anisotropic while thermal energy reflection is almost isotropic. In addition, we found that it seems there is a global critical angle of transmission beyond which almost no thermal energy is transmitted. This can be used to device high pass phonon filter via changing the orientation of the interface.

  16. 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.

  17. Lattice dynamics of Ni-Mn-Al Heusler alloys

    SciTech Connect

    Moya, Xavier; Manosa, Lluis; Planes, A.; Krenke, T.; Acet, Mehmet; Wassermann, E. F.; Morin, M.; Garlea, Vasile O; Lograsso, Tom; Zarestky, Jerel L.

    2008-01-01

    We have studied the lattice dynamics of a Ni54Mn23Al23 (at.%) Heusler single-crystalline alloy by means of neutron scattering and ultrasonic techniques. Results show the existence of a number of precursor phenomena. We have found an anomaly (dip) in the low TA2 phonon branch at the wave number 0.33 (in reciprocal lattice units) that becomes more pronounced (phonon softening) with decreasing temperature. We have also observed softening of the associated shear elastic constant (C ) with decreasing temperature. Ultrasonic measurements under applied magnetic field, both isothermally and varying the temperature show that the values of elastic constants depend on magnetic order thus evidencing magnetoelastic coupling.

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  19. 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.

  20. Dynamics of anisotropic power-law f( R) cosmology

    NASA Astrophysics Data System (ADS)

    Shamir, M. F.

    2016-12-01

    Modified theories of gravity have attracted much attention of the researchers in the recent years. In particular, the f( R) theory has been investigated extensively due to important f( R) gravity models in cosmological contexts. This paper is devoted to exploring an anisotropic universe in metric f( R) gravity. A locally rotationally symmetric Bianchi type I cosmological model is considered for this purpose. Exact solutions of modified field equations are obtained for a well-known f( R) gravity model. The energy conditions are also discussed for the model under consideration. The viability of the model is investigated via graphical analysis using the present-day values of cosmological parameters. The model satisfies null energy, weak energy, and dominant energy conditions for a particular range of the anisotropy parameter while the strong energy condition is violated, which shows that the anisotropic universe in f( R) gravity supports the crucial issue of accelerated expansion of the universe.

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

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

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

    PubMed

    Hennig, H; Neff, T; Fleischmann, R

    2016-03-01

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

  3. Ab initio electronic and lattice dynamical properties of cerium dihydride

    NASA Astrophysics Data System (ADS)

    Gurel, Tanju; Eryigit, Resul

    2007-03-01

    The rare-earth metal hydrides are interesting systems because of the dramatic structural and electronic changes due to the hydrogen absorption and desorption. Among them, cerium dihydride (CeH2) is one of the less studied rare-earth metal-hydride. To have a better understanding, we have performed an ab initio study of electronic and lattice dynamical properties of CeH2 by using pseudopotential density functional theory within local density approximation (LDA) and a plane-wave basis. Electronic band structure of CeH2 have been obtained within LDA and as well as GW approximation. Lattice dynamical properties are calculated using density functional perturbation theory. The phonon spectrum is found to contain a set of high-frequency (˜ 850-1000 cm-1) optical bands, mostly hydrogen related, and low frequency cerium related acoustic modes climbing to 160 cm^ -1 at the zone boundary.

  4. 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.

  5. Lattice fluid dynamics from perfect discretizations of continuum flows

    SciTech Connect

    Katz, E.; Wiese, U.

    1998-11-01

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

  6. Laser trapping in anisotropic fluids and polarization-controlled particle dynamics.

    PubMed

    Smalyukh, Ivan I; Kachynski, Aliaksandr V; Kuzmin, Andrey N; Prasad, Paras N

    2006-11-28

    Anisotropic fluids are widespread, ranging from liquid crystals used in displays to ordered states of a biological cell interior. Optical trapping is potentially a powerful technique in the fundamental studies and applications of anisotropic fluids. We demonstrate that laser beams in these fluids can generate anisotropic optical trapping forces, even for particles larger than the trapping beam wavelength. Immersed colloidal particles modify the fluid's ordered molecular structures and locally distort its optic axis. This distortion produces a refractive index "corona" around the particles that depends on their surface characteristics. The laser beam can trap such particles not only at their center but also at the high-index corona. Trapping forces in the beam's lateral plane mimic the corona and are polarization-controlled. This control allows the optical forces to be reversed and cause the particle to follow a prescribed trajectory. Anisotropic particle dynamics in the trap varies with laser power because of the anisotropy of both viscous drag and trapping forces. Using thermotropic liquid crystals and biological materials, we show that these phenomena are quite general for all anisotropic fluids and impinge broadly on their quantitative studies using laser tweezers. Potential applications include modeling thermodynamic systems with anisotropic polarization-controlled potential wells, producing optically tunable photonic crystals, and fabricating light-controlled nano- and micropumps.

  7. 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.

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

    SciTech Connect

    Chen, Qian

    2008-01-01

    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.

  9. 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.

  10. Dynamical Evolution of Anisotropic Response in Black Phosphorus under Ultrafast Photoexcitation.

    PubMed

    Ge, Shaofeng; Li, Chaokai; Zhang, Zhiming; Zhang, Chenglong; Zhang, Yudao; Qiu, Jun; Wang, Qinsheng; Liu, Junku; Jia, Shuang; Feng, Ji; Sun, Dong

    2015-07-08

    Black phosphorus has recently emerged as a promising material for high-performance electronic and optoelectronic device for its high mobility, tunable mid-infrared bandgap, and anisotropic electronic properties. Dynamical evolution of photoexcited carriers and the induced transient change of electronic properties are critical for materials' high-field performance but remain to be explored for black phosphorus. In this work, we perform angle-resolved transient reflection spectroscopy to study the dynamical evolution of anisotropic properties of black phosphorus under photoexcitation. We find that the anisotropy of reflectivity is enhanced in the pump-induced quasi-equilibrium state, suggesting an extraordinary enhancement of the anisotropy in dynamical conductivity in hot carrier dominated regime. These results raise attractive possibilities of creating high-field, angle-sensitive electronic, optoelectronic, and remote sensing devices exploiting the dynamical electronic anisotropy with black phosphorus.

  11. Dynamic transformation of self-assembled structures using anisotropic magnetized hydrogel microparticles

    NASA Astrophysics Data System (ADS)

    Yoshida, Satoru; Takinoue, Masahiro; Iwase, Eiji; Onoe, Hiroaki

    2016-08-01

    This paper describes a system through which the self-assembly of anisotropic hydrogel microparticles is achieved, which also enables dynamic transformation of the assembled structures. Using a centrifuge-based microfluidic device, anisotropic hydrogel microparticles encapsulating superparamagnetic materials on one side are fabricated, which respond to a magnetic field. We successfully achieve dynamic assembly using these hydrogel microparticles and realize three different self-assembled structures (single and double pearl chain structures, and close-packed structures), which can be transformed to other structures dynamically via tuning of the precessional magnetic field. We believe that the developed system has potential application as an effective platform for a dynamic cell manipulation and cultivation system, in biomimetic autonomous microrobot organization, and that it can facilitate further understanding of the self-organization and complex systems observed in nature.

  12. Nonequilibrium dynamic phases in driven vortex lattices with periodic pinning

    NASA Astrophysics Data System (ADS)

    Reichhardt, Charles Michael

    1998-12-01

    We present the results of an extensive series of simulations of flux-gradient and current driven vortices interacting with either random or periodically arranged pinning sites. First, we consider flux-gradient-driven simulations of superconducting vortices interacting with strong randomly-distributed columnar pinning defects, as an external field H(t) is quasi-statically swept from zero through a matching field Bsb{phi}. Here, we find significant changes in the behavior of the local flux density B(x, y, H(t)), magnetization M(H(t)), critical current Jsb{c}(B(t)), and the individual vortex flow paths, as the local flux density crosses Bsb{phi}. Further, we find that for a given pin density, Jsb{c}(B) can be enhanced by maximizing the distance between the pins for B < Bsb{phi}. For the case of periodic pinning sites as a function of applied field, we find a rich variety of ordered and partially-ordered vortex lattice configurations. We present formulas that predict the matching fields at which commensurate vortex configurations occur and the vortex lattice orientation with respect to the pinning lattice. Our results are in excellent agreement with recent imaging experiments on square pinning arrays (K. Harada et al., Science 274, 1167 (1996)). For current driven simulations with periodic pinning we find a remarkable number of dynamical plastic flow phases. Signatures of the transitions between these different dynamical phases include sudden jumps in the current-voltage curves, hysteresis, as well as marked changes in the vortex trajectories and vortex lattice order. These phases are outlined in a series of dynamic phase diagrams. We show that several of these phases and their phase-boundaries can be understood in terms of analytical arguments. Finally, when the vortex lattice is driven at varying angles with respect to the underlying periodic pinning array, the transverse voltage-current V(I) curves show a series of mode-locked plateaus with the overall V(I) forming

  13. Long-Range Order of the Three-Sublattice Structure in theS=1 Heisenberg Antiferromagnet on a Spatially Anisotropic Triangular Lattice

    NASA Astrophysics Data System (ADS)

    Nakano, Hiroki; Todo, Synge; Sakai, Tôru

    2013-04-01

    We study the S=1 Heisenberg antiferromagnet on a spatially anisotropic triangular lattice by the numerical diagonalization method. We examine the stability of the long-range order of a three-sublattice structure observed in the isotropic system between the isotropic case and the case of isolated one-dimensional chains. It is found that the long-range-ordered ground state with this structure exists in the range of 0.7 \\simle J_2/J_1 \\le 1, where J_1 is the interaction amplitude along the chains and J_2 is the amplitude of other interactions.

  14. Shell-model study of the lattice dynamics of hydroxyapatite

    SciTech Connect

    Calderin, L.; Dunfield, D.; Stott, M.J.

    2005-12-01

    A shell model has been developed and used in a study of the lattice dynamics of hydroxyapatite. The results give insight into the modes of vibration of the lattice, but in addition, the dynamics has been used to obtain quantities involved in x-ray and neutron diffraction patterns and in infrared spectra to help in the interpretation of experimerimental data. Phonons throughout the Brillouin zone were obtained and used to calculate atomic thermal factors entering the x-ray and neutron scattering intensity. The calculated values were in very good agreement with experiment. The phonon modes were also obtained for the {gamma}-point taking into account the long range Coulomb correction to the dynamical matrix. They were used to calculate the infrared reflectivity for single crystals of hydroxyapatite through the dielectric function and using the dipole approximation, and the powder spectrum was also obtained using the dipole method. Although the positions of peaks in the measured intensities were in good agreement with the frequencies of features in the calculated phonon density of states, the calculated intensities were in poorer agreement with experiment.

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

    PubMed

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

    2015-09-02

    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.

  16. 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

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

    NASA Astrophysics Data System (ADS)

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

    2007-04-01

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

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

    PubMed

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

    2007-04-01

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

  19. 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.

  20. 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.

  1. 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.

  2. Nonequilibrium Gross-Pitaevskii dynamics of boson lattice models

    SciTech Connect

    Polkovnikov, Anatoli; Sachdev, Subir; Girvin, S.M.

    2002-11-01

    Motivated by recent experiments on trapped ultracold bosonic atoms in an optical lattice potential, we consider the nonequilibrium dynamic properties of such bosonic systems for a number of experimentally relevant situations. When the number of bosons per lattice site is large, there is a wide parameter regime where the effective boson interactions are strong, but the ground state remains a superfluid (and not a Mott insulator): we describe the conditions under which the dynamics in this regime can be described by a discrete Gross-Pitaevskii equation. We describe the evolution of the phase coherence after the system is initially prepared in a Mott insulating state, and then allowed to evolve after a sudden change in parameters places it in a regime with a superfluid ground state. We also consider initial conditions with a '{pi} phase' imprint on a superfluid ground state (i.e., the initial phases of neighboring wells differ by {pi}), and discuss the subsequent appearance of the density wave order and 'Schroedinger cat', i.e., macroscopic quantum interference, states.

  3. Coupled Ultrafast Lattice and Polarization Dynamics in Ferroelectric Nanolayers

    SciTech Connect

    Korff Schmising, C. v.; Bargheer, M.; Kiel, M.; Zhavoronkov, N.; Woerner, M.; Elsaesser, T.; Vrejoiu, I.; Hesse, D.; Alexe, M.

    2007-06-22

    We report the first analysis of the polarization and lattice dynamics in a metal/ferroelectric/metal nanolayer system by femtosecond x-ray diffraction. Two Bragg reflections provide information on the coupled dynamics of the two relevant phonon modes for ferroelectricity in perovskites, the tetragonal distortion and the soft mode. Optical excitation of the SrRuO{sub 3} metal layers generates giant stress (>1 GPa) compressing the PbZr{sub 0.2}Ti{sub 0.8}O{sub 3} layers by up to 2%. The resulting change of tetragonality reaches a maximum after 1.3 ps. As a result, the ferroelectric polarization P is reduced by up to 100% with a slight delay that is due to the anharmonic coupling of the two modes.

  4. Adiabatic dynamics with classical noise in optical lattice

    NASA Astrophysics Data System (ADS)

    Xu, Guanglei; Daley, Andrew

    2016-05-01

    The technique of adiabatic state preparation is an interesting potential tool for the realisation of sensitive many-body states with ultra-cold atoms at low temperatures. However, questions remain regarding the influence of classical noise in these adiabatic dynamics. We investigate such dynamics in a situation where a level dressing scheme can make amplitude noise in an optical lattice proportional to the Hamiltonian, leading to a quantum Zeno effect for non-adiabatic transitions. We compute the dynamics using stochastic many-body Schrödinger equation and master equation approaches. Taking the examples of 1D Bose-Hubbard model from Mott insulator phase to superfluid phase and comparing with analytical calculations for a two-level system, we demonstrate that when the total time for the process is limited, properly transformed noise can lead to an increased final fidelity in the state preparation. We consider the dynamics also in the presence of imperfections, studying the resulting heating and dephasing for the many-body states, and identifying optimal regimes for future experiments.

  5. Dynamic lattice-gas model of underpotential deposition

    NASA Astrophysics Data System (ADS)

    Brown, Gregory; Rikvold, Per Arne; Novotny, M. A.; Wieckowski, Andrzej

    1998-03-01

    Underpotential deposition (UPD) is the process by which a monolayer or less of one metal is adsorbed onto the surface of another at electrode potentials more positive than those at which bulk deposition occurs. For particular combinations of metals, lattice-gas models have been formulated and studied using both analytical and numerical techniques. Dynamic Monte Carlo simulations of a lattice-gas model of UPD of copper onto Au(111) in the presence of sulfuric acid are presented. The simulations include adsorption, desorption, and lateral diffusion and span timescales from 10-9 to 10^1 s. The results reproduce the strong asymmetry seen in experimental current profiles that occur after a sudden potential change.(M. H. Hölzle, et al.), J. Electroanal. Chem. \\underbar371, 101 (1994). The simulation technique can also be used to understand features in cyclic-voltammetry profiles, where the applied potential is changed continuously.

  6. 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.

  7. Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties

    DOE PAGES

    Claudio, Tania; Stein, Niklas; Stroppa, Daniel G.; ...

    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

  8. 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.

  9. 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

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    Reichl, Matthew D.; Mueller, Erich J.

    2016-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  13. Dynamic Matching of Vortex Lattice in Superconducting Multilayers

    SciTech Connect

    Gurevich, A.; Kadyrov, E.; Larbalestier, D.C.

    1996-11-01

    We observed oscillations of a nonlinear flux flow resistivity {ital R}({ital j},{ital H}) as a function of a parallel magnetic field 6{lt}{ital H}{lt}9 T in Nb-Ti/Cu multilayers. We show that the oscillations in {ital R}({ital H}), which have the field period {Delta}{ital H}{approx_equal}0.1 T independent of temperature and current, indicate a long-range order in the rapidly moving vortex structure. The critical current {ital I}{sub {ital c}}({ital H}) exhibits no oscillations characteristic of {ital R}({ital H}). We propose an explanation of the effect in terms of dynamic matching of the moving vortex lattice with periodic microstructure and show that both {Delta}{ital H} and the amplitude of the oscillations of {ital R}({ital H}) are inversely proportional to the sample thickness. {copyright} {ital 1996 The American Physical Society.}

  14. 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.

  15. 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

  16. Entanglement production due to quench dynamics of an anisotropic XY chain in a transverse field

    NASA Astrophysics Data System (ADS)

    Sengupta, K.; Sen, Diptiman

    2009-09-01

    We compute concurrence and negativity as measures of two-spin entanglement generated by a power-law quench (characterized by a rate τ-1 and an exponent α ) which takes an anisotropic XY chain in a transverse field through a quantum critical point (QCP). We show that only spins separated by an even number of lattice spacings get entangled in such a process. Moreover, there is a critical rate of quench, τc-1 , above which no two-spin entanglement is generated; the entire entanglement is multipartite. The ratio of the entanglements between consecutive even neighbors can be tuned by changing the quench rate. We also show that for large τ , the concurrence (negativity) scales as α/τ (α/τ) , and we relate this scaling behavior to defect production by the quench through a QCP.

  17. 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.

  18. Cooperative lattice dynamics and anomalous fluctuations of microtubules.

    PubMed

    Mohrbach, Hervé; Johner, Albert; Kulić, Igor M

    2012-02-01

    Microtubules have been in the focus of biophysical research for several decades. However, the confusing and mutually contradictory results regarding their elasticity and fluctuations have cast doubt on their present understanding. In this paper, we present the empirical evidence for the existence of discrete guanosine diphosphate (GDP)-tubulin fluctuations between a curved and a straight configuration at room temperature as well as for conformational tubulin cooperativity. Guided by a number of experimental findings, we build the case for a novel microtubule model, with the principal result that microtubules can spontaneously form micron-sized cooperative helical states with unique elastic and dynamic features. The polymorphic dynamics of the microtubule lattice resulting from the tubulin bistability quantitatively explains several experimental puzzles, including anomalous scaling of dynamic fluctuations of grafted microtubules, their apparent length-stiffness relation, and their remarkable curved-helical appearance in general. We point out that the multistability and cooperative switching of tubulin dimers could participate in important cellular processes, and could in particular lead to efficient mechanochemical signaling along single microtubules.

  19. 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.

  20. Nonlinear dynamics and anisotropic structure of rotating sheared turbulence

    NASA Astrophysics Data System (ADS)

    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.

  1. Multiple dynamic transitions in an anisotropic Heisenberg ferromagnet driven by polarized magnetic field.

    PubMed

    Acharyya, Muktish

    2004-02-01

    A uniaxially (along the Z axis) anisotropic Heisenberg ferromagnet, in the presence of time-dependent (but uniform over space) magnetic field, is studied by Monte Carlo simulation. The time-dependent magnetic field was taken as elliptically polarized where the resultant field vector rotates in the X-Z plane. The system is cooled (in the presence of the elliptically polarized magnetic field) from high temperature. As the temperature decreases, it was found that in the low anisotropy limit the system undergoes three successive dynamical phase transitions. These three dynamic transitions were confirmed by studying the temperature variation of dynamic "specific heat." The temperature variation of dynamic specific heat shows three peaks indicating three dynamic transition points.

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

    DOE PAGES

    Bessas, D.; Winkler, M.; Sergueev, I.; ...

    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

  3. 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…

  4. 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.

  5. Lattice Boltzmann simulations of multiple-droplet interaction dynamics

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  6. 11B and 27Al NMR spin-lattice relaxation and Knight shift of Mg1-xAlxB2: Evidence for an anisotropic Fermi surface

    NASA Astrophysics Data System (ADS)

    Papavassiliou, G.; Pissas, M.; Karayanni, M.; Fardis, M.; Koutandos, S.; Prassides, K.

    2002-10-01

    We report a detailed study of the 11B and 27Al NMR spin-lattice relaxation rates (1/T1) and the 27Al Knight shift (K) in Mg1-xAlxB2, 0<=x<=1. The evolution of (1/T1T) and K with x is in excellent agreement with the prediction of ab initio calculations of a highly anisotropic Fermi surface, consisting mainly of hole-type two-dimensional (2D) cylindrical sheets from bonding 2px,y boron orbitals. The density of states at the Fermi level also decreases sharply on Al doping and the 2D sheets collapse at x~0.55, where the superconducting phase disappears.

  7. The Dynamics of Rayleigh-Taylor Stable and Unstable Contact Discontinuities with Anisotropic Thermal Conduction

    NASA Astrophysics Data System (ADS)

    Lecoanet, Daniel; Parrish, Ian; Quataert, Eliot

    2012-11-01

    We study the effects of anisotropic thermal conduction along magnetic field lines on an accelerated contact discontinuity in a weakly collisional plasma. Anisotropic conduction can result in doubly-diffusive instabilities, including the magnetothermal instability (MTI) and the heat flux driven buoyancy instability (HBI). We run fully non-linear numerical simulations of a contact discontinuity with anisotropic conduction. The non-linear evolution can be described as a superposition of three physical effects: temperature diffusion due to vertical conduction, the Rayleigh-Taylor instability (RTI) and the HBI. In simulations with RTI-stable contact discontinuities, the temperature discontinuity spreads due to vertical heat conduction. The HBI slows this temperature diffusion by reorienting initially vertical magnetic field lines to a more horizontal geometry, eventually stopping vertical temperature diffusion. In simulations with RTI-unstable contact discontinuities, the dynamics are initially governed by temperature diffusion, but the RTI becomes increasingly important at late times. These results could be important in various astrophysical contexts including supernova remnants, solar prominences and cold fronts in galaxy clusters. DL is supported by the Hertz Foundation and NSF Grant DGE 1106400; IP & EQ are supported in part by NASA Grant ATP09-0125, NSF-DOE Grant PHY-0812811, and by the David and Lucille Packard Foundation.

  8. 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.

  9. 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.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

    Applying classical molecular dynamics simulations, we calculate the parallel self-diffusion coefficients of different fluids (methane, nitrogen, and carbon dioxide) confined between two { 10 1 ¯ 4 } 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.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  14. Anisotropic Elastography for Local Passive Properties and Active Contractility of Myocardium from Dynamic Heart Imaging Sequence

    PubMed Central

    Wang, Ge; Sun, L. Z.

    2006-01-01

    Major heart diseases such as ischemia and hypertrophic myocardiopathy are accompanied with significant changes in the passive mechanical properties and active contractility of myocardium. Identification of these changes helps diagnose heart diseases, monitor therapy, and design surgery. A dynamic cardiac elastography (DCE) framework is developed to assess the anisotropic viscoelastic passive properties and active contractility of myocardial tissues, based on the chamber pressure and dynamic displacement measured with cardiac imaging techniques. A dynamic adjoint method is derived to enhance the numerical efficiency and stability of DCE. Model-based simulations are conducted using a numerical left ventricle (LV) phantom with an ischemic region. The passive material parameters of normal and ischemic tissues are identified during LV rapid/reduced filling and artery contraction, and those of active contractility are quantified during isovolumetric contraction and rapid/reduced ejection. It is found that quasistatic simplification in the previous cardiac elastography studies may yield inaccurate material parameters. PMID:23165032

  15. Anisotropic elastography for local passive properties and active contractility of myocardium from dynamic heart imaging sequence.

    PubMed

    Liu, Yi; Wang, Ge; Sun, L Z

    2006-01-01

    Major heart diseases such as ischemia and hypertrophic myocardiopathy are accompanied with significant changes in the passive mechanical properties and active contractility of myocardium. Identification of these changes helps diagnose heart diseases, monitor therapy, and design surgery. A dynamic cardiac elastography (DCE) framework is developed to assess the anisotropic viscoelastic passive properties and active contractility of myocardial tissues, based on the chamber pressure and dynamic displacement measured with cardiac imaging techniques. A dynamic adjoint method is derived to enhance the numerical efficiency and stability of DCE. Model-based simulations are conducted using a numerical left ventricle (LV) phantom with an ischemic region. The passive material parameters of normal and ischemic tissues are identified during LV rapid/reduced filling and artery contraction, and those of active contractility are quantified during isovolumetric contraction and rapid/reduced ejection. It is found that quasistatic simplification in the previous cardiac elastography studies may yield inaccurate material parameters.

  16. Lattice dynamics of cubic PbTiO3

    NASA Astrophysics Data System (ADS)

    Tomeno, Izumi; Fernandez-Baca, Jaime A.; Marty, Karol J.; Tsunoda, Yorihiko; Oka, Kunihiko

    2012-02-01

    The lattice dynamics of cubic PbTiO3 has been investigated using inelastic neutron scattering. We found four kinds of soft modes in cubic PbTiO3: (1) the TO modes toward the γ point, (2) the TA λ3 mode toward the R point, (3) the TA λ3 mode around the midpoint (1/4,1/4,1/4), and (4) the TA branches in the entire range. Moreover, the TO σ4 branch becomes flat away from the zone center. The steep dispersion of the TO modes toward γ is isotropic and confined to the region ξ<0.2. The temperature dependence of the γ15 mode up to 1173 K is explained by a combination of the Lydanne-Sachs-Taller relation and the Curie-Weiss law. In contrast, the TA λ3 modes at the midpoint and R point are weakly temperature dependent. The coexistence of the soft γ15 and R25 modes is in agreement with the predicted phonon instability. The midpoint softening suggests the tendency toward forming a fourfold periodicity along the [1,1,1] direction. The energy of the TO δ5 branch for cubic PbTiO3 is considerably higher than that for Pb(Zn1/3Nb2/3)O3. This indicates that the TO modes are dominated by the B-site atom motion.

  17. Dynamics of a lattice gas system of three species

    NASA Astrophysics Data System (ADS)

    Wang, Yuanshi; Wu, Hong; Liang, Junhao

    2016-10-01

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

  18. Role of phonons in negative thermal expansion and high pressure phase transitions in β-eucryptite: An ab-initio lattice dynamics and inelastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Singh, Baltej; Gupta, Mayanak Kumar; Mittal, Ranjan; Zbiri, Mohamed; Rols, Stephane; Patwe, Sadequa Jahedkhan; Achary, Srungarpu Nagabhusan; Schober, Helmut; Tyagi, Avesh Kumar; Chaplot, Samrath Lal

    2017-02-01

    β-Eucryptite (LiAlSiO4) shows anisotropic thermal expansion as well as one-dimensional super-ionic conductivity. We have performed the lattice dynamical calculations using ab-initio density functional theory along with inelastic neutron scattering measurements. The anisotropic stress dependence of the phonon spectrum is calculated to obtain the thermal expansion behavior along various axes. The calculations show that the Grüneisen parameters of the low-energy phonon modes around 10 meV have large negative values and govern the negative thermal expansion behavior at low temperatures along both the "a"- and "c"-axes. On the other hand, anisotropic elasticity along with anisotropic positive values of the Grüneisen parameters of the high-energy modes in the range 30-70 meV are responsible for the thermal expansion at high temperatures, which is positive in the a-b plane and negative along the c-axis. The analysis of the polarization vectors of the phonon modes sheds light on the mechanism of the anomalous thermal expansion behavior. The softening of a Γ-point mode at about 2 GPa may be related to the high-pressure phase transition.

  19. A Combined Criterion for Existence and Continuity of Random Attractors for Stochastic Lattice Dynamical Systems

    NASA Astrophysics Data System (ADS)

    Gu, Anhui; Li, Yangrong

    The paper is devoted to establishing a combination of sufficient criterion for the existence and upper semi-continuity of random attractors for stochastic lattice dynamical systems. By relying on a family of random systems itself, we first set up the abstract result when it is convergent, uniformly absorbing and uniformly random when asymptotically null in the phase space. Then we apply the results to the second-order lattice dynamical system driven by multiplicative white noise. It is indicated that the criterion depending on the dynamical system itself seems more applicable than the existing ones to lattice differential models.

  20. Full QCD hadron spectroscopy with two flavors of dynamical Kogut-Susskind quarks on the lattice

    SciTech Connect

    Fukugita, M. ); Ishizuka, N. , Ibaraki 305 ); Mino, H. ); Okawa, M. , Ibaraki 305 ); Ukawa, A. )

    1993-05-15

    A full lattice QCD simulation is carried out with two flavors of Kogut-Susskind staggered dynamical quarks using lattices of a size ranging from 4[sup 4] to 20[sup 4] at the gauge coupling constant [beta]=6/[ital g][sup 2]=5.7 with the quark mass of [ital m][sub [ital q

  1. 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

  2. Onset of motion and dynamic reordering of a vortex lattice.

    PubMed

    Li, Guohong; Andrei, Eva Y; Xiao, Z L; Shuk, P; Greenblatt, M

    2006-01-13

    Time resolved transport measurements on a driven vortex lattice in an undoped 2H-NbSe2 crystal show that the response to a current pulse is governed by healing of defects as the lattice evolves from a stationary to a moving steady state and that the response time reflects the degree of order in the initial vortex state. We find that stationary field cooled vortex lattices become more ordered with decreasing temperature and identify a temperature below which a qualitative change in the response signals the disappearance of topological defects.

  3. Anisotropic Bianchi Type I Cosmological Models with Generalized Chaplygin Gas and Dynamical Gravitational and Cosmological Constants

    NASA Astrophysics Data System (ADS)

    Kotambkar, S.; Singh, G. P.; Kelkar, R.; Bishi, Binaya K.

    2017-02-01

    This paper deals with study of generalized Chaplygin gas model with dynamical gravitational and cosmological constants. In this paper a new set of exact solutions of Einstein field equations for spatially homogeneous and anisotropic Bianchi type I space-time have been obtained. The solutions of the Einstein’s field equations are obtained by considering (i) the power law relation between Hubble parameter H and scale factor R and (ii) scale factor of the form R = ‑1/t + t 2, t > 1. The assumptions lead to constant and variable deceleration parameter respectively. The physical and dynamical behaviors of the models have been discussed with the help of graphical representations. Also we have discussed the stability and physical acceptability of solutions for solution type-I and solution type-II.

  4. Dynamical analysis of cylindrically symmetric anisotropic sources in f( R, T) gravity

    NASA Astrophysics Data System (ADS)

    Zubair, M.; Azmat, Hina; Noureen, Ifra

    2017-03-01

    In this paper, we have analyzed the stability of cylindrically symmetric collapsing object filled with locally anisotropic fluid in f( R, T) theory, where R is the scalar curvature and T is the trace of stress-energy tensor of matter. Modified field equations and dynamical equations are constructed in f( R, T) gravity. The evolution or collapse equation is derived from dynamical equations by performing a linear perturbation on them. The instability range is explored in both the Newtonian and the post-Newtonian regimes with the help of an adiabetic index, which defines the impact of the physical parameters on the instability range. Some conditions are imposed on the physical quantities to secure the stability of the gravitating sources.

  5. Quantum phase transition and quench dynamics in the anisotropic Rabi model

    NASA Astrophysics Data System (ADS)

    Shen, Li-Tuo; Yang, Zhen-Biao; Wu, Huai-Zhi; Zheng, Shi-Biao

    2017-01-01

    We investigate the quantum phase transition (QPT) and quench dynamics in the anisotropic Rabi model when the ratio of the qubit transition frequency to the oscillator frequency approaches infinity. Based on the Schrieffer-Wolff transformation, we find an anti-Hermitian operator that maps the original Hamiltonian into a one-dimensional oscillator Hamiltonian within the spin-down subspace. We analytically derive the eigenenergy and eigenstate of the normal and superradiant phases and demonstrate that the system undergoes a second-order quantum phase transition at a critical border. The critical border is a straight line in a two-dimensional parameter space which essentially extends the dimensionality of QPT in the Rabi model. By combining the Kibble-Zurek mechanism and the adiabatic dynamics method, we find that the residual energy vanishes as the quench time tends to zero, which is a sharp contrast to the universal scaling where the residual energy diverges in the same limit.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  8. 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.

  9. Identifying active faults in Switzerland using relocated earthquake catalogs and optimal anisotropic dynamic clustering

    NASA Astrophysics Data System (ADS)

    Wagner, M.; Wang, Y.; Husen, S.; Woessner, J.; Kissling, E. H.; Ouillon, G.; Giardini, D.; Sornette, D.

    2010-12-01

    Active fault zones are the causal locations of most earthquakes, which release tectonic stresses. Yet, identification and association of faults and earthquakes is not straightforward. On the one hand, many earthquakes occur on faults that are unknown. On the other hand, systematic biases and uncertainties in earthquake locations hamper the association of earthquakes and known faults. We tackle the problem of linking earthquakes to faults by relocating them in a non-linear probabilistic manner and by applying a three-dimensional optimal anisotropic dynamic clustering approach to the relocated events to map fault networks. Non-linear probabilistic earthquake location allows to compute probability density functions that provide the complete probabilistic solution to the earthquake hypocenter location problem, including improved information on location uncertainties. To improve absolute earthquake locations we use a newly developed combined controlled-source seismology and local earthquake tomography model, which allows the use of secondary phases, such as PmP. Dynamic clustering is a very general image processing technique that allows partitioning a set of data points. Our improved optimal anisotropic dynamic clustering technique accounts for uncertainties in earthquake locations by the use of probability density functions, as provided by non-linear probabilistic earthquake location. Hence, number and size of the reconstructed faults is controlled by earthquake location uncertainty. We apply our approach to seismicity in Switzerland to identify active faults in the region. Relocated earthquake catalogs and associated fault networks will be compared to already existing information on faults, such as geological and seismotectonic maps, to derive a more complete picture of active faulting in Switzerland.

  10. 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

  11. 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.

  12. The diagonal two-point correlations of the Ising model on the anisotropic triangular lattice and Garnier systems

    NASA Astrophysics Data System (ADS)

    Witte, N. S.

    2016-01-01

    The diagonal spin-spin correlations < {σ0,0}{σN,N}> of the Ising model on a triangular lattice with general couplings in the three directions are evaluated in terms of a solution to a three-variable extension of the sixth Painlevé system, namely a Garnier system. This identification, which is accomplished using the theory of bi-orthogonal polynomials on the unit circle with regular semi-classical weights, has an additional consequence whereby the correlations are characterised by a simple system of coupled, nonlinear recurrence relations in the spin separation N\\in {{{Z}}≥slant 0} . The later recurrence relations are an example of discrete Garnier equations which, in turn, are extensions to a ‘discrete Painlevé V’ system.

  13. Spatial dynamics for lattice differential equations with a shifting habitat

    NASA Astrophysics Data System (ADS)

    Hu, Changbing; Li, Bingtuan

    2015-09-01

    We study a lattice differential equation model that describes the growth and spread of a species in a shifting habitat. We show that the long term behavior of solutions depends on the speed of the shifting habitat edge c and a number c* (∞) that is determined by the maximum linearized growth rate and the diffusion coefficient. We demonstrate that if c >c* (∞) then the species will become extinct in the habitat, and that if c lattice differential equations, and this approach possesses its own interest in further studying lattice differential equations.

  14. 2D self-assembly of phenylene-vinylene tectons at the liquid-highly oriented pyrolytic graphite interface: from chain length effects to anisotropic guest-host dynamics

    NASA Astrophysics Data System (ADS)

    Six, A.; Bocheux, A.; Charra, F.; Mathevet, F.; Kreher, D.; Attias, A.-J.

    2017-01-01

    Here we report the synthesis and characterization of a series of new phenylene-vinylene tectons. The study by scanning tunneling microscopy of their supramolecular self-assembly at the interface between a phenyloctane solution and highly oriented pyrolytic graphite demonstrates that variation of concentration and length of alkyl chains led to the formation of different networks, a compact one and a nanoporous one, with a fine control of the lattice parameters. The study of guest-host properties of the nanoporous network revealed a selectivity toward guest compounds according to their shape and size. Moreover, the statistical analysis of pore-to-pore guest dynamics evidences an anisotropic diffusion process.

  15. Dynamics of matter solitons in weakly modulated optical lattices

    SciTech Connect

    Brazhnyi, V.A.; Konotop, V.V.; Kuzmiak, V.

    2004-10-01

    It is shown that matter solitons can be effectively managed by means of smooth variations of parameters of optical lattices in which the condensate is loaded. The phenomenon is based on the effect of lattice modulations on the carrier wave transporting the soliton and that is why it is well understood in terms of the effective mass approach, where a particular spatial configuration of the band structure is of primary importance. Linear, parabolic, and spatially localized modulations are considered as case examples. It is shown that these defects can originate an accelerating and oscillating motion of matter solitons as well as they can simulate soliton interactions with attractive and repulsive defects.

  16. 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.

  17. 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.

  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. Solubility curves and nucleation rates from molecular dynamics for polymorph prediction - moving beyond lattice energy minimization.

    PubMed

    Parks, Conor; Koswara, Andy; DeVilbiss, Frank; Tung, Hsien-Hsin; Nere, Nandkishor K; Bordawekar, Shailendra; Nagy, Zoltan K; Ramkrishna, Doraiswami

    2017-02-15

    Current polymorph prediction methods, known as lattice energy minimization, seek to determine the crystal lattice with the lowest potential energy, rendering it unable to predict solvent dependent metastable form crystallization. Facilitated by embarrassingly parallel, multiple replica, large-scale molecular dynamics simulations, we report on a new method concerned with predicting crystal structures using the kinetics and solubility of the low energy polymorphs predicted by lattice energy minimization. The proposed molecular dynamics simulation methodology provides several new predictions to the field of crystallization. (1) The methodology is shown to correctly predict the kinetic preference for β-glycine nucleation in water relative to α- and γ-glycine. (2) Analysis of nanocrystal melting temperatures show γ- nanocrystals have melting temperatures up to 20 K lower than either α- or β-glycine. This provides a striking explanation of how an energetically unstable classical nucleation theory (CNT) transition state complex leads to kinetic inaccessibility of γ-glycine in water, despite being the thermodynamically preferred polymorph predicted by lattice energy minimization. (3) The methodology also predicts polymorph-specific solubility curves, where the α-glycine solubility curve is reproduced to within 19% error, over a 45 K temperature range, using nothing but atomistic-level information provided from nucleation simulations. (4) Finally, the methodology produces the correct solubility ranking of β- > α-glycine. In this work, we demonstrate how the methodology supplements lattice energy minimization with molecular dynamics nucleation simulations to give the correct polymorph prediction, at different length scales, when lattice energy minimization alone would incorrectly predict the formation of γ-glycine in water from the ranking of lattice energies. Thus, lattice energy minimization optimization algorithms are supplemented with the necessary solvent

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

    SciTech Connect

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

    1991-05-01

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

  1. Crystal structure and anisotropic magnetic properties of new ferromagnetic Kondo lattice compound Ce(Cu,Al,Si)2

    NASA Astrophysics Data System (ADS)

    Maurya, A.; Thamizhavel, A.; Dhar, S. K.; Provino, A.; Pani, M.; Costa, G. A.

    2017-03-01

    Single crystals of the new compound CeCu0.18Al0.24Si1.58 have been grown by high-temperature solution growth method using a eutectic Al-Si mixture as flux. This compound is derived from the binary CeSi2 (tetragonal α-ThSi2-type, Pearson symbol tI12, space group I41/amd) obtained by partial substitution of Si by Cu and Al atoms but showing full occupation of the Si crystal site (8e). While CeSi2 is a well-known valence-fluctuating paramagnetic compound, the CeCu0.18Al0.24Si1.58 phase orders ferromagnetically at TC=9.3 K. At low temperatures the easy-axis of magnetization is along the a-axis, which re-orients itself along the c-axis above 30 K. The presence of hysteresis in the magnetization curve, negative temperature coefficient of resistivity at high temperatures, reduced jump in the heat capacity and a relatively lower entropy released up to the ordering temperature, and enhanced Sommerfeld coefficient (≈100 mJ/mol K2) show that CeCu0.18Al0.24Si1.58 is a Kondo lattice ferromagnetic, moderate heavy fermion compound. Analysis of the high temperature heat capacity data in the paramagnetic region lets us infer that the crystal electric field split doublet levels are located at 178 and 357 K, respectively, and Kondo temperature (8.4 K) is of the order of TC in CeCu0.18Al0.24Si1.58.

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

    SciTech Connect

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

    2010-02-15

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

  3. Ultrafast lattice dynamics in lead selenide quantum dot induced by laser excitation

    SciTech Connect

    Wang, Xuan; Rahmani, Hamidreza; Zhou, Jun; Gorfien, Matthew; Mendez Plaskus, Joshua; Li, Dong; Voss, Ryan; Nelson, Cory A.; Wai Lei, Kin; Wolcott, Abraham; Zhu, Xiaoyang; Li, Junjie; Cao, Jianming

    2016-10-10

    We directly monitored the lattice dynamics in PbSe quantum dots induced by laser excitation using ultrafast electron di raction. The energy relaxation between the carriers and the lattice took place within 10 ps, showing no evidence of any signi cant phonon bottleneck e ect. Meanwhile, the lattice dilation exhibited some unusual features that could not be explained by the available mechanisms of photon- induced acoustic vibrations in semiconductors alone. The heat transport between the QDs and the substrate deviates signi cantly from Fourier's Law, which opens questions about the heat transfer under nonequilibrium conditions in nanoscale materials.

  4. Ultrafast lattice dynamics in lead selenide quantum dot induced by laser excitation

    NASA Astrophysics Data System (ADS)

    Wang, Xuan; Rahmani, Hamidreza; Zhou, Jun; Gorfien, Matthew; Mendez Plaskus, Joshua; Li, Dong; Voss, Ryan; Nelson, Cory A.; Wai Lei, Kin; Wolcott, Abraham; Zhu, Xiaoyang; Li, Junjie; Cao, Jianming

    2016-10-01

    We directly monitored the lattice dynamics in PbSe quantum dots (QD) induced by laser excitation using ultrafast electron diffraction. The energy relaxation between the carriers and the lattice took place within 10 ps, showing no evidence of any significant phonon bottleneck effect. Meanwhile, the lattice dilation exhibited some unusual features that could not be explained by the available mechanisms of photon-induced acoustic vibrations in semiconductors alone. The heat transport between the QDs and the substrate deviates significantly from Fourier's Law, which opens questions about the heat transfer under nonequilibrium conditions in nanoscale materials.

  5. Dynamics and control of oscillations in a complex crystalline lattice

    NASA Astrophysics Data System (ADS)

    Aero, Eron; Fradkov, Alexander; Andrievsky, Boris; Vakulenko, Sergey

    2006-04-01

    A highly nonlinear system of acoustic and optical oscillations in a complex crystalline lattice consisting of two sublattices is analyzed. The system is obtained as a generalization of the linear Carman Born Kun Huang theory. Large displacements of atoms up to structure stability loss and restructuring are admitted. It is shown that the system has nontrivial solutions describing movements of fronts, emergence of periodic structures and defects. Strong interaction of acoustic and optical modes of oscillation for media without center of symmetry is demonstrated. A possibility of energy-excitation of the optical mode by means of controlling torque applied to the ends of the lattice is examined. Control algorithm based on speed-gradient method is proposed and analyzed numerically. Simulation results demonstrate that application of control may eliminate or reduce influence of initial conditions. An easily realizable nonfeedback version of control algorithm is proposed possessing similar properties.

  6. Static and Dynamic Anisotropic Muduli of a Shale Sample from Southern Alberta, Canada

    NASA Astrophysics Data System (ADS)

    Melendez Martinez, J.; Schmitt, D. R.; Kofman, R. S.

    2012-12-01

    Recent interest in unconventional reservoirs broadly motivates our work in laboratory measurements of seismic anisotropy. Seismic anisotropy is the variation in speed of a wave as a function of its direction of propagation and particle polarization. When assuming an isotropic model of Earth during conventional seismic processing in areas with evidence of anisotropy a poor resolution images or erroneous localization of geological structures with strong dipping is produced. Ignoring anisotropy in unconventional reservoirs leads, for example, leads to erroneous estimation of horizontal stresses, wellbore stress as well as wellbore stability during hydraulic fracturing In this sense, laboratory measurements are an important tool to study seismic anisotropy since they provide information on the anisotropy intrinsic to the rock material itself. This is important to know as this contributes to the observed seismic anisotropy that is influenced by stress states and fractures. In this work, assuming a transversally isotropic medium (VTI), elastic anisotropic moduli of a dry shale from Southern Alberta are estimated as a function of confining pressure. Estimation of elastic constants and dynamic bulk moduli in a VTI medium involves recording P and S travel times by using pulse transmission method in a minimum of three different directions. These are often taken for the sake of convenience to be perpendicular (P0o and S0o), parallel (P90o and SH90o), and oblique (P45o and SH45o) to the layering of the material with the assumption that the perpendicular and parallel directions align with the principal anisotropic axes. The pulse transmission method involves generating and recording P and S ultrasonic waves traveling through a sample. Static Bulk moduli is estimated by measuring the volumetric deformation (strain) for a given confining pressure (stress) by using strain gauges directly bonded on the sample in two different directions: perpendicular to bedding and parallel to

  7. Simulating (2+1)-dimensional lattice QED with dynamical matter using ultracold atoms.

    PubMed

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

    2013-02-01

    We suggest a method to simulate compact quantum electrodynamics using ultracold atoms in optical lattices, which includes dynamical Dirac fermions in 2+1 dimensions. This allows us to test the dynamical effects of confinement as well as the deformations and breaking of two-dimensional flux loops, and to observe the Wilson-loop area law.

  8. Variational density-functional perturbation theory for dielectrics and lattice dynamics

    NASA Astrophysics Data System (ADS)

    Refson, Keith; Tulip, Paul R.; Clark, Stewart J.

    2006-04-01

    The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave pseudopotential formalism. We derive a method to calculate the linear response of the exchange-correlation potential in the GGA at arbitrary wavevector. We introduce an efficient self-consistent solver based on all-bands conjugate-gradient minimization of the second order energy, and compare the performance of preconditioning schemes. Lattice-dynamical and electronic structure consequences of space-group symmetry are described, particularly their use in reducing the computational effort required. We discuss the implementation in the CASTEP DFT modeling code, and how DFPT calculations may be efficiently performed on parallel computers. We present results on the lattice dynamics and dielectric properties of α -quartz, the hydrogen bonded crystal NaHF2 and the liquid-crystal-forming molecule 5CB. Excellent agreement is found between theory and experiment within the GGA.

  9. 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.

  10. Flat bands, Dirac cones, and atom dynamics in an optical lattice

    SciTech Connect

    Apaja, V.; Hyrkaes, M.; Manninen, M.

    2010-10-15

    We study atoms trapped with a harmonic confinement in an optical lattice characterized by a flat band and Dirac cones. We show that such an optical lattice can be constructed which can be accurately described with the tight-binding or Hubbard models. In the case of fermions the release of the harmonic confinement removes fast atoms occupying the Dirac cones while those occupying the flat band remain immobile. Using exact diagonalization and dynamics we demonstrate that a similar strong occupation of the flat band does not happen in the bosonic case and furthermore that the mean-field model is not capable of describing the dynamics of the boson cloud.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  12. 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.

  13. 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.

  14. Discrete solitons and vortices in hexagonal and honeycomb lattices: existence, stability, and dynamics.

    PubMed

    Law, K J H; Kevrekidis, P G; Koukouloyannis, V; Kourakis, I; Frantzeskakis, D J; Bishop, A R

    2008-12-01

    We consider a prototypical dynamical lattice model, namely, the discrete nonlinear Schrödinger equation on nonsquare lattice geometries. We present a systematic classification of the solutions that arise in principal six-lattice-site and three-lattice-site contours in the form of both discrete multipole solitons and discrete vortices. Additionally to identifying the possible states, we analytically track their linear stability both qualitatively and quantitatively. We find that among the six-site configurations, the "hexapole" of alternating phases (0-pi) , as well as the vortex of topological charge S=2 have intervals of stability; among three-site states, only the vortex of topological charge S=1 may be stable in the case of focusing nonlinearity. These conclusions are confirmed both for hexagonal and for honeycomb lattices by means of detailed numerical bifurcation analysis of the stationary states from the anticontinuum limit, and by direct simulations to monitor the dynamical instabilities, when the latter arise. The dynamics reveal a wealth of nonlinear behavior resulting not only in single-site solitary wave forms, but also in robust multisite breathing structures.

  15. Anisotropic compressive response of Stone-Thrower-Wales defects in graphene: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Rajasekaran, G.; Parashar, Avinash

    2016-09-01

    The mechanical properties of graphene sheet can be tailored with the help of topological defects. In this research article, the effects of Stone-Thrower-Wales (STW) defects on the mechanical properties of graphene sheet was investigated with the help of molecular dynamics based simulations. Authors has made an attempt to analyse the stress field developed in and around the vicinity of defect due to bond reorientation and further systematic evaluation has been carried out to study the effect of these stress fields against the applied axial compressive load. The results obtained with the pristine graphene were made to compare with the available open literature and the results were reported to be in good agreement with theoretical and experimental data. It was predicted that graphene with STW defect cannot able to bear compressive strength in zigzag direction, whereas on the other hand it was predicted that graphene sheet containing STW defect can bear higher compressive load in armchair direction, which shows an anisotropic response of STW defects in graphene. From the obtained results it can be observed that orientation of STW defects and the loading direction plays an important role to alter the strength of graphene under axial compression.

  16. 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.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

    Livi, Roberto

    2014-07-01

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

  19. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

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

    PubMed

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

    2016-09-01

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

  2. 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.

  3. 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.

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

    SciTech Connect

    Tang, Xiaoli; Dong, Jianjun

    2009-06-01

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

  5. Ultrafast zone-center coherent lattice dynamics in ferroelectric lithium tantalate

    PubMed Central

    Hu, Jianbo; Misochko, Oleg V; Takahashi, Hiroshi; Koguchi, Hiroaki; Eda, Takayuki; Nakamura, Kazutaka G

    2011-01-01

    Femtosecond time-resolved pump–probe experiments were carried out to study ultrafast lattice dynamics of ferroelectric lithium tantalate. Both the fully symmetric (A1 mode) and doubly degenerate (E mode) coherent phonons at the center of the Brillouin zone were excited via impulsive stimulated Raman scattering, as confirmed by the excitation intensity dependence. PMID:27877400

  6. 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.

  7. 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}.

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

    NASA Astrophysics Data System (ADS)

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

    1998-03-01

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

  9. 2D Superexchange-mediated magnetization dynamics in an optical lattice

    NASA Astrophysics Data System (ADS)

    Goldschmidt, Elizabeth; Brown, Roger; Wyllie, Robert; Koller, Silvio; Foss-Feig, Michael; Porto, Trey

    2015-05-01

    The interplay of magnetic exchange interactions and tunneling underlies many complex quantum phenomena observed in real materials. We study nonequilibrium magnetization dynamics in an extended 2D system by loading effective spin-1/2 bosons into a spin-dependent optical lattice, and we use the lattice to separately control the resonance conditions for tunneling and superexchange. After preparing a nonequilibrium antiferromagnetically ordered state, we observe relaxation dynamics governed by two well-separated rates, which scale with the underlying Hamiltonian parameters associated with superexchange and tunneling. Remarkably, with tunneling off-resonantly suppressed, we are able to observe superexchange-dominated dynamics over two orders of magnitude in magnetic coupling strength, despite the presence of vacancies. In this regime, the measured timescales are in agreement with simple theoretical estimates, but the detailed dynamics of this 2D, strongly-correlated, and far-from-equilibrium quantum system remain out of reach of current computational techniques. Now at Georgia Tech Research Institute.

  10. 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.

  11. 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

    2015-06-08

    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.

  12. Exciton-polariton gap soliton dynamics in moving acoustic square lattices

    NASA Astrophysics Data System (ADS)

    Buller, J. V. T.; Balderas-Navarro, R. E.; Biermann, K.; Cerda-Méndez, E. A.; Santos, P. V.

    2016-09-01

    The modulation by a surface acoustic wave (SAW) provides a powerful tool for the formation of tunable lattices of exciton-polariton macroscopic quantum states (MQSs) in semiconductor microcavities. The MQSs were resonantly excited in an optical parametric oscillator configuration. We investigate the temporal dynamics of these lattices using time and spatially resolved photoluminescence (PL). Photoluminescence images of the MQSs clearly show the motion of the lattice at the acoustic velocity. Interestingly, the PL intensity emitted by the MQSs as well as their coherence length oscillate with the position of the lattice sites relative to the exciting laser beam. The coherence length and the PL intensity are correlated. The PL oscillation amplitude depends on both the intensity and the size of the exciting laser spot and increases considerably for excitation intensities close to the optical threshold power for the formation of the MQS. The oscillations are explained by a model that takes into account the combined effects of SAW reflections, which dynamically distort the amplitude of the potential, and the spatial phase of the acoustic lattice within the exciting laser spot. This paper could pave the way to tailor polariton-based light-emitting sources with intensity variations controlled by the SAWs.

  13. Attractors of stochastic lattice dynamical systems with a multiplicative noise and non-Lipschitz nonlinearities

    NASA Astrophysics Data System (ADS)

    Caraballo, Tomás; Morillas, F.; Valero, J.

    In this paper we study the asymptotic behavior of solutions of a first-order stochastic lattice dynamical system with a multiplicative noise. We do not assume any Lipschitz condition on the nonlinear term, just a continuity assumption together with growth and dissipative conditions, so that uniqueness of the Cauchy problem fails to be true. Using the theory of multi-valued random dynamical systems we prove the existence of a random compact global attractor.

  14. 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.

  15. Vortex cores and vortex motion in superconductors with anisotropic Fermi surfaces

    NASA Astrophysics Data System (ADS)

    Galvis, J. A.; Herrera, E.; Guillamón, I.; Vieira, S.; Suderow, H.

    2017-02-01

    Explaning static and dynamic properties of the vortex lattice in anisotropic superconductors requires a careful characterization of vortex cores. The vortex core contains Andreev bound states whose spatial extension depends on the anisotropy of the electronic band-structure and superconducting gap. This might have an impact on the anisotropy of the superconducting properties and on vortex dynamics. Here we briefly summarize basic concepts to understand anisotropic vortex cores and review vortex core imaging experiments. We further discuss moving vortex lattices and the influence of vortex core shape in vortex motion. We find vortex motion in highly tilted magnetic fields. We associate vortex motion to the vortex entry barrier and the screening currents at the surface. We find preferential vortex motion along the main axis of the vortex lattice. After travelling integers of the intervortex distance, we find that vortices move more slowly due to the washboard potential of the vortex lattice.

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

    NASA Astrophysics Data System (ADS)

    Dupuis, A.; Koumoutsakos, P.

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

  17. Gibbs' principle for the lattice-kinetic theory of fluid dynamics.

    PubMed

    Karlin, I V; Bösch, F; Chikatamarla, S S

    2014-09-01

    Gibbs' seminal prescription for constructing optimal states by maximizing the entropy under pertinent constraints is used to derive a lattice kinetic theory for the computation of high Reynolds number flows. The notion of modifying the viscosity to stabilize subgrid simulations is challenged in this kinetic framework. A lattice Boltzmann model for direct simulation of turbulent flows is presented without any need for tunable parameters and turbulent viscosity. Simulations at very high Reynolds numbers demonstrate a major extension of the operation range for fluid dynamics.

  18. 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.

  19. 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.

  20. Quadrupole deformation of electron shells in the lattice dynamics of compressed rare-gas crystals

    NASA Astrophysics Data System (ADS)

    Troitskaya, E. P.; Chabanenko, Val. V.; Zhikharev, I. V.; Gorbenko, Ie. Ie.; Pilipenko, E. A.

    2012-06-01

    The lattice dynamics of rare-gas crystals has been constructed taking into account the deformation of electron shells of the atoms of the dipole and quadrupole types, depending on the displacement of the nuclei. The obtained equations of lattice vibrations have been investigated in the long-wavelength approximation. The role played by the three-body interaction and the deformation of the electron shells in the violation of the Cauchy relation has been discussed. The calculated Birch elastic moduli for Xe and deviations from the Cauchy relation are in good agreement with the available experimental data over a wide range of pressures.

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

    NASA Astrophysics Data System (ADS)

    Liu, Wanguo

    2016-11-01

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

  2. 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.

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

    PubMed

    Zhang, Junfeng; Kwok, Daniel Y

    2004-09-14

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

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

    PubMed

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

    2017-03-08

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  6. Ground-state properties of small-size nonlinear dynamical lattices.

    PubMed

    Buonsante, P; Kevrekidis, P G; Penna, V; Vezzani, A

    2007-01-01

    We investigate the ground state of a system of interacting particles in small nonlinear lattices with M >or=3 sites, using as a prototypical example the discrete nonlinear Schrödinger equation that has been recently used extensively in the contexts of nonlinear optics of waveguide arrays and Bose-Einstein condensates in optical lattices. We find that, in the presence of attractive interactions, the dynamical scenario relevant to the ground-state and the lowest-energy modes of such few-site nonlinear lattices reveals a variety of nontrivial features that are absent in the large/infinite lattice limits: the single-pulse solution and the uniform solution are found to coexist in a finite range of the lattice intersite coupling where, depending on the latter, one of them represents the ground state; in addition, the single-pulse mode does not even exist beyond a critical parametric threshold. Finally, the onset of the ground-state (modulational) instability appears to be intimately connected with a nonstandard ("double transcritical") type of bifurcation that, to the best of our knowledge, has not been reported previously in other physical systems.

  7. 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.

  8. Nonequilibrium molecular dynamics simulations of heat flow in one-dimensional lattices

    PubMed

    Zhang; Isbister; Evans

    2000-04-01

    We study the use of the Evans nonequilibrium molecular dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in one-dimensional lattices. For the well-known Fermi-Pasta-Ulam model, it is shown that when the heat field strength is greater than a certain critical value (which depends on the system size) solitons can be generated in molecular dynamics simulations starting from random initial conditions. Such solitons are stable and travel with supersonic speeds. For smaller heat fields, no solitons are generated in the molecular dynamics simulations; the heat conductivity obtained via the NEMD algorithm increases monotonically with the size of the system.

  9. 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.

  10. 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.

  11. Effects of lattice morphology upon reaction dynamics in matrix-isolated systems

    NASA Astrophysics Data System (ADS)

    Raff, Lionel M.

    1992-11-01

    The dynamics of the cis-d2-ethylene+F2 addition reaction and the subsequent reaction dynamics of the products isolated in vapor-deposited Ar matrices at 12 K are investigated using trajectory methods that incorporate nonstatistical sampling to enhance the reaction probabilities. The matrix-isolated cis-d2-ethylene+F2 system is generated using a combination of Monte Carlo, damped trajectory, and volume contraction methods. Transport effects of the bulk are simulated using the velocity reset procedure developed by Riley et al. [J. Chem. Phys. 88, 5934 (1988)]. The potential-energy hypersurface is the same as that employed in our previous investigations of the matrix-isolated, decomposition dynamics of 1,2-difluoroethane-d4 and the bimolecular cis-d2-ethylene+F2 system in face-centered-cubic (fcc) matrices [J. Chem. Phys. 93, 3160 (1990); 95, 8901 (1991)]. It is found that matrices generated by these methods are amorphous with numerous vacancies and other imperfections. On the average, there are approximately three vacancies about each lattice atom compared to the fcc crystal. The calculated lattice density is about 82% that for a bulk fcc Ar solid. Computed radial distribution functions resemble those expected for a liquid which exhibits some short-range order. The imperfections of the lattice remain even after substantial annealing at 50 K. The calculated energy relaxation rate to the lattice phonon modes in these amorphous matrices is about a factor of 4 less than that for a close-packed fcc lattice. The 1,2-difluoroethane product is formed primarily via an αβ-addition process, as is the case for fcc matrices. However, the prominence of this pathway is greatly reduced. The major process leading to a fluoroethylene elimination product in amorphous matrices involves an atomic addition mechanism. Such a reaction path accounts for 94% of the elimination reactions. The probability of internal rotation about the C■C double bond in the fluoroethylene product is

  12. Stability and lattice dynamics of SiO2 cristobalite

    NASA Astrophysics Data System (ADS)

    Coh, Sinisa; Vanderbilt, David

    2008-03-01

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

  13. Spin-lattice coupling in molecular dynamics simulation of ferromagnetic iron

    NASA Astrophysics Data System (ADS)

    Ma, Pui Wai

    A model for magnetic iron where atoms are treated as classical particles with intrinsic spins is developed. The atoms interact via scalar many-body forces as well as via spin-dependent forces of the Heisenberg form. The coupling between the lattice and spin degrees of freedom is described by a coordinate-dependent exchange function, where the spin-orientation-dependent forces are proportional to the gradient of this function. A spin-lattice dynamics simulation approach extends the existing magnetic-potential treatment to the case where the strength of interaction between the atoms depends on the relative non-collinear orientations of their spins. An algorithm for integrating the linked spin-coordinate equations of motion is based on the 2nd order Suzuki-Trotter decomposition for the non-commuting evolution operators for both coordinates and spins. The notions of the spin thermostat and the spin temperature are introduced through the combined application of the Langevin spin dynamics and the fluctuation-dissipation theorem. We investigate several applications of the method, performing microcanonical ensemble simulations of adiabatic spin-lattice relaxation of periodic arrays of 180° domain-walls, and isothermal-isobaric ensemble dynamical simulations of thermally equilibrated homogeneous systems at various temperatures. The isothermal magnetization curve evaluated using the spin-lattice dynamics algorithm is well described by the mean-field approximation and agrees satisfactorily with the experimental data for a broad range of temperatures. The equilibrium time-correlation functions of spin orientations exhibit the presence of short-range magnetic order above the Curie temperature. Short-range order spin fluctuations are shown to contribute to the thermal expansion of the material. Simulations on thermal expansion and elastic response of bulk bcc iron, and magnetization in bcc iron thin films are also performed and the results discussed. Our analysis illustrates

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

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

    DOE PAGES

    Claudio, Tania; Stein, Niklas; Peterman, Nils; ...

    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

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

    NASA Astrophysics Data System (ADS)

    Daemi, Mahdi; Taeibi-Rahni, Mohammad; Massah, Hamidreza

    2015-02-01

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

  17. 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.

  18. Cluster Monte Carlo dynamics for the antiferromagnetic Ising model on a triangular lattice

    NASA Astrophysics Data System (ADS)

    Zhang, G. M.; Yang, C. Z.

    1994-11-01

    Within the general cluster framework of Kandel, Ben-Av, and Domany, we develop a cluster algorithm for Monte Carlo simulations of the antiferromagnetic Ising model on a triangular lattice. The algorithm does not suffer from problems of metastability and is extremely efficient even at T=0, which allows us to extract the static exponent η=0.5 as well as the effective dynamical critical exponent of the algorithm z=0.64+/-0.02.

  19. InN Thin Film Lattice Dynamics by Grazing Incidence Inelastic X-Ray Scattering

    NASA Astrophysics Data System (ADS)

    Serrano, J.; Bosak, A.; Krisch, M.; Manjón, F. J.; Romero, A. H.; Garro, N.; Wang, X.; Yoshikawa, A.; Kuball, M.

    2011-05-01

    Achieving comprehensive information on thin film lattice dynamics so far has eluded well established spectroscopic techniques. We demonstrate here the novel application of grazing incidence inelastic x-ray scattering combined with ab initio calculations to determine the complete elastic stiffness tensor, the acoustic and low-energy optic phonon dispersion relations of thin wurtzite indium nitride films. Indium nitride is an especially relevant example, due to the technological interest for optoelectronic and solar cell applications in combination with other group III nitrides.

  20. Negative-quench-induced excitation dynamics for ultracold bosons in one-dimensional lattices

    NASA Astrophysics Data System (ADS)

    Mistakidis, S. I.; Cao, L.; Schmelcher, P.

    2015-03-01

    The nonequilibrium dynamics following a quench of strongly repulsive bosonic ensembles in one-dimensional finite lattices is investigated by employing interaction quenches and/or a ramp of the lattice potential. Both sudden and time-dependent quenches are analyzed in detail. For the case of interaction quenches we address the transition from the strong repulsive to the weakly interacting regime, suppressing in this manner the heating of the system. The excitation modes such as the cradle process and the local breathing mode are examined via local density observables. In particular, the cradle mode is inherently related to the initial delocalization and, following a negative interaction quench, can be excited only for incommensurate setups with filling larger than unity. Alternatively, a negative quench of the lattice depth which favors the spatial delocalization is used to access the cradle mode for setups with filling smaller than unity. Our results shed light on possible schemes to control the cradle and the breathing modes. Finally, employing the notion of fidelity we study the dynamical response of the system after a diabatic or adiabatic parameter modulation for short and long evolution times. The evolution of the system is obtained numerically using the ab initio multilayer multiconfiguration time-dependent Hartree method for bosons, which permits us to follow nonequilibrium dynamics including the corresponding investigation of higher-band effects.

  1. Many-Body Dynamics of Dipolar Molecules in an Optical Lattice

    NASA Astrophysics Data System (ADS)

    Hazzard, Kaden R. A.; Gadway, Bryce; Foss-Feig, Michael; Yan, Bo; Moses, Steven A.; Covey, Jacob P.; Yao, Norman Y.; Lukin, Mikhail D.; Ye, Jun; Jin, Deborah S.; Rey, Ana Maria

    2014-11-01

    We use Ramsey spectroscopy to experimentally probe the quantum dynamics of disordered dipolar-interacting ultracold molecules in a partially filled optical lattice, and we compare the results to theory. We report the capability to control the dipolar interaction strength. We find excellent agreement between our measurements of the spin dynamics and theoretical calculations with no fitting parameters, including the dynamics' dependence on molecule number and on the dipolar interaction strength. This agreement verifies the microscopic model expected to govern the dynamics of dipolar molecules, even in this strongly correlated beyond-mean-field regime, and represents the first step towards using this system to explore many-body dynamics in regimes that are inaccessible to current theoretical techniques.

  2. Many-body dynamics of dipolar molecules in an optical lattice.

    PubMed

    Hazzard, Kaden R A; Gadway, Bryce; Foss-Feig, Michael; Yan, Bo; Moses, Steven A; Covey, Jacob P; Yao, Norman Y; Lukin, Mikhail D; Ye, Jun; Jin, Deborah S; Rey, Ana Maria

    2014-11-07

    We use Ramsey spectroscopy to experimentally probe the quantum dynamics of disordered dipolar-interacting ultracold molecules in a partially filled optical lattice, and we compare the results to theory. We report the capability to control the dipolar interaction strength. We find excellent agreement between our measurements of the spin dynamics and theoretical calculations with no fitting parameters, including the dynamics' dependence on molecule number and on the dipolar interaction strength. This agreement verifies the microscopic model expected to govern the dynamics of dipolar molecules, even in this strongly correlated beyond-mean-field regime, and represents the first step towards using this system to explore many-body dynamics in regimes that are inaccessible to current theoretical techniques.

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

    PubMed

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

    2007-09-01

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

  4. 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.

  5. 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.

  6. Positive and negative quenches induced excitation dynamics for ultracold bosons in one-dimensional lattices

    NASA Astrophysics Data System (ADS)

    Mistakidis, Simeon; Cao, Lushuai; Schmelcher, Peter

    2015-05-01

    The correlated non-equilibrium dynamics of few-boson systems in one-dimensional finite lattices is investigated. Focusing on the low-lying modes of the finite lattice we observe the emergence of density-wave tunneling, breathing and cradle-like processes. In particular, the tunneling induced by the quench leads to a global density-wave oscillation. The resulting breathing and cradle modes are inherent to the local intrawell dynamics and related to excited-band states. Positive interaction quenches couple the density-wave and the cradle modes allowing for resonance phenomena. Moreover, the cradle mode is associated with the initial delocalization and following a negative interaction quench can be excited for setups with filling larger than unity. For subunit fillings it can be accessed with the aid of a negative quench of the lattice depth. Finally, our results shed light to possible controlling schemes for the cradle and the breathing modes. The evolution of the system is obtained numerically using the ab-initio multi-layer multi-configuration time-dependent Hartree method for bosons. (1)Hamburgisches Gesetz zur Förderung des wissenschaftlichen und künstlerischen Nachwuchses (HmbNFG), (2,3) Deutsche Forschungsgemeinschaft (DFG).

  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. 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.

  9. Damage spreading on two-dimensional trivalent structures with Glauber dynamics: Hierarchical and random lattices

    NASA Astrophysics Data System (ADS)

    Guo, Z. Z.; Szeto, K. Y.; Fu, Xiujun

    2004-07-01

    The damage spreading of the Ising model on various two-dimensional trivalent structures with Glauber dynamics is investigated. It is shown that topology plays an important role in determining the damage spreading transition temperatures of the trivalent structures. When damage is considered in terms of only the topological properties of the cellular patterns, the transition temperature above which damage is saturated is found to be determined by the cells with the highest edge number. When the area of cells is also taken into account in the computation of damage, the damage spreading transition temperatures are all lowered. These results are verified by simulation on a set of hierarchical lattices constructed by recursive application of the star-triangle transformation on the vertices of the hexagonal structure, as well as soap froth and randomized lattice structures using Voronoi construction.

  10. 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.

  11. Infrared spectroscopic study on lattice dynamics in CaFeO3

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  12. Ultrafast observation of lattice dynamics in laser-irradiated gold foils

    NASA Astrophysics Data System (ADS)

    Hartley, N. J.; Ozaki, N.; Matsuoka, T.; Albertazzi, B.; Faenov, A.; Fujimoto, Y.; Habara, H.; Harmand, M.; Inubushi, Y.; Katayama, T.; Koenig, M.; Krygier, A.; Mabey, P.; Matsumura, Y.; Matsuyama, S.; McBride, E. E.; Miyanishi, K.; Morard, G.; Okuchi, T.; Pikuz, T.; Sakata, O.; Sano, Y.; Sato, T.; Sekine, T.; Seto, Y.; Takahashi, K.; Tanaka, K. A.; Tange, Y.; Togashi, T.; Umeda, Y.; Vinci, T.; Yabashi, M.; Yabuuchi, T.; Yamauchi, K.; Kodama, R.

    2017-02-01

    We have observed the lattice expansion before the onset of compression in an optical-laser-driven target, using diffraction of femtosecond X-ray beams generated by the SPring-8 Angstrom Compact Free-electron Laser. The change in diffraction angle provides a direct measure of the lattice spacing, allowing the density to be calculated with a precision of ±1%. From the known equation of state relations, this allows an estimation of the temperature responsible for the expansion as <1000 K. The subsequent ablation-driven compression was observed with a clear rise in density at later times. This demonstrates the feasibility of studying the dynamics of preheating and shock formation with unprecedented detail.

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

    SciTech Connect

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

    2005-06-11

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

  14. Proposed formation and dynamical signature of a chiral Bose liquid in an optical lattice.

    PubMed

    Li, Xiaopeng; Paramekanti, Arun; Hemmerich, Andreas; Liu, W Vincent

    2014-01-01

    Recent experiments on p-orbital atomic bosons have suggested the emergence of a spectacular ultracold superfluid with staggered orbital currents in optical lattices. This raises fundamental questions concerning the effects of thermal fluctuations as well as possible ways of directly observing such chiral order. Here we show via Monte Carlo simulations that thermal fluctuations destroy this superfluid in an unexpected two-step process, unveiling an intermediate normal phase with spontaneously broken time-reversal symmetry, dubbed a 'chiral Bose liquid'. For integer fillings (n≥2) in the chiral Mott regime, thermal fluctuations are captured by an effective orbital Ising model, and Onsager's powerful exact solution is adopted to determine the transition from this intermediate liquid to the para-orbital normal phase at high temperature. A lattice quench is designed to convert the staggered angular momentum, previously thought by experts difficult to directly probe, into coherent orbital oscillations, providing a time-resolved dynamical signature of chiral order.

  15. 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.

  16. Tunable Spin dependent beam shift by simultaneously tailoring geometric and dynamical phases of light in inhomogeneous anisotropic medium

    NASA Astrophysics Data System (ADS)

    Pal, Mandira; Banerjee, Chitram; Chandel, Shubham; Bag, Ankan; Majumder, Shovan K.; Ghosh, Nirmalya

    2016-12-01

    Spin orbit interaction and the resulting Spin Hall effect of light are under recent intensive investigations because of their fundamental nature and potential applications. Here, we report an interesting manifestation of spin Hall effect of light and demonstrate its tunability in an inhomogeneous anisotropic medium exhibiting spatially varying retardance level. In our system, the beam shift occurs only for one circular polarization mode keeping the other orthogonal mode unaffected, which is shown to arise due to the combined spatial gradients of the geometric phase and the dynamical phase of light. The constituent two orthogonal circular polarization modes of an input linearly polarized light evolve in different trajectories, eventually manifesting as a large and tunable spin separation. The spin dependent beam shift and the demonstrated principle of simultaneously tailoring space-varying geometric and dynamical phase of light for achieving its tunability (of both magnitude and direction), may provide an attractive route towards development of spin-optical devices.

  17. Tunable Spin dependent beam shift by simultaneously tailoring geometric and dynamical phases of light in inhomogeneous anisotropic medium.

    PubMed

    Pal, Mandira; Banerjee, Chitram; Chandel, Shubham; Bag, Ankan; Majumder, Shovan K; Ghosh, Nirmalya

    2016-12-22

    Spin orbit interaction and the resulting Spin Hall effect of light are under recent intensive investigations because of their fundamental nature and potential applications. Here, we report an interesting manifestation of spin Hall effect of light and demonstrate its tunability in an inhomogeneous anisotropic medium exhibiting spatially varying retardance level. In our system, the beam shift occurs only for one circular polarization mode keeping the other orthogonal mode unaffected, which is shown to arise due to the combined spatial gradients of the geometric phase and the dynamical phase of light. The constituent two orthogonal circular polarization modes of an input linearly polarized light evolve in different trajectories, eventually manifesting as a large and tunable spin separation. The spin dependent beam shift and the demonstrated principle of simultaneously tailoring space-varying geometric and dynamical phase of light for achieving its tunability (of both magnitude and direction), may provide an attractive route towards development of spin-optical devices.

  18. Tunable Spin dependent beam shift by simultaneously tailoring geometric and dynamical phases of light in inhomogeneous anisotropic medium

    PubMed Central

    Pal, Mandira; Banerjee, Chitram; Chandel, Shubham; Bag, Ankan; Majumder, Shovan K.; Ghosh, Nirmalya

    2016-01-01

    Spin orbit interaction and the resulting Spin Hall effect of light are under recent intensive investigations because of their fundamental nature and potential applications. Here, we report an interesting manifestation of spin Hall effect of light and demonstrate its tunability in an inhomogeneous anisotropic medium exhibiting spatially varying retardance level. In our system, the beam shift occurs only for one circular polarization mode keeping the other orthogonal mode unaffected, which is shown to arise due to the combined spatial gradients of the geometric phase and the dynamical phase of light. The constituent two orthogonal circular polarization modes of an input linearly polarized light evolve in different trajectories, eventually manifesting as a large and tunable spin separation. The spin dependent beam shift and the demonstrated principle of simultaneously tailoring space-varying geometric and dynamical phase of light for achieving its tunability (of both magnitude and direction), may provide an attractive route towards development of spin-optical devices. PMID:28004825

  19. Self-force on dislocation segments in anisotropic crystals.

    PubMed

    Fitzgerald, S P; Aubry, S

    2010-07-28

    A dislocation segment in a crystal experiences a 'self-force', by virtue of the orientation dependence of its elastic energy. If the crystal is elastically isotropic, this force is manifested as a couple acting to rotate the segment toward the lower energy of the pure screw orientation (i.e. acting to align the dislocation line with its Burgers vector). If the crystal is anisotropic, there are additional contributions to the couple, arising from the more complex energy landscape of the lattice itself. These effects can strongly influence the dynamic evolution of dislocation networks, and via their governing role in dislocation multiplication phenomena, control plastic flow in metals. In this paper we develop a model for dislocation self-forces in a general anisotropic crystal, and briefly consider the technologically important example of α-iron, which becomes increasingly anisotropic as the temperature approaches that of the α-γ phase transition at 912 °C.

  20. 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.

  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. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

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

    PubMed

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

    2017-02-10

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

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Kimura, Shunji; Sota, Takayuki; Suzuki, Katsuo

    1990-08-01

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

  8. 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.

  9. Dynamics and stability of Bose-Einstein solitons in tilted optical lattices

    SciTech Connect

    Diaz, E.; Dominguez-Adame, F.; Gaul, C.; Lima, R. P. A.; Mueller, C. A.

    2010-05-15

    Bloch oscillations of Bose-Einstein condensates realize sensitive matter-wave interferometers. We investigate the dynamics and stability of bright-soliton wave packets in one-dimensional tilted optical lattices with a modulated mean-field interaction g(t). By means of a time-reversal argument, we prove the stability of Bloch oscillations of breathing solitons that would be quasistatically unstable. Floquet theory shows that these breathing solitons can be more stable against certain experimental perturbations than rigid solitons or even noninteracting wave packets.

  10. A vortex-lattice method for calculating longitudinal dynamic stability derivatives of oscillating delta wings

    NASA Technical Reports Server (NTRS)

    Levin, D.

    1981-01-01

    A nonsteady vortex-lattice method is introduced for predicting the dynamic stability derivatives of a delta wing undergoing an oscillatory motion. The analysis is applied to several types of small oscillations in pitch. The angle of attack varied between + or - 1 deg, with the mean held at 0 deg when the flow was assumed to be attached and between + or - 1 deg and the mean held at 15 deg when both leading-edge separation and wake roll-up were included. The computed results for damping in pitch are compared with several other methods and with experiments, and are found to be consistent and in good agreement.

  11. Electron and lattice dynamics of transition metal thin films observed by ultrafast electron diffraction and transient optical measurements

    PubMed Central

    Nakamura, A.; Shimojima, T.; Nakano, M.; Iwasa, Y.; Ishizaka, K.

    2016-01-01

    We report the ultrafast dynamics of electrons and lattice in transition metal thin films (Au, Cu, and Mo) investigated by a combination of ultrafast electron diffraction (UED) and pump-probe optical methods. For a single-crystalline Au thin film, we observe the suppression of the diffraction intensity occuring in 10 ps, which direcly reflects the lattice thermalization via the electron-phonon interaction. By using the two-temperature model, the electron-phonon coupling constant (g) and the electron and lattice temperatures (Te, Tl) are evaluated from UED, with which we simulate the transient optical transmittance. The simulation well agrees with the experimentally obtained transmittance data, except for the slight deviations at the initial photoexcitation and the relaxed quasi-equilibrium state. We also present the results similarly obtained for polycrystalline Au, Cu, and Mo thin films and demonstrate the electron and lattice dynamics occurring in metals with different electron-phonon coupling strengths. PMID:28004010

  12. Spin-Orbit-Coupled Bose-Einstein Condensates in a One-Dimensional Optical Lattice

    NASA Astrophysics Data System (ADS)

    Hamner, C.; Zhang, Yongping; Khamehchi, M. A.; Davis, Matthew J.; Engels, P.

    2015-02-01

    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.

  13. 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.

  14. Two-wave mixing of orthogonally polarized waves via anisotropic dynamic gratings in erbium-doped optical fiber

    NASA Astrophysics Data System (ADS)

    Stepanov, Serguei; Hernández, Eliseo; Plata, Marcos

    2005-06-01

    We report on observations of transient two-wave mixing (TWM) of orthogonally polarized waves counterpropagating through an Er-doped single-mode optical fiber. Experiments were performed in a 2-m-long moderately birefringent (with beat length ~2 cm) Er-doped fiber without optical pumping at the laser wavelength 1549 nm. The transient TWM signal observed for crossed linear polarizations of the recording waves oriented along two orthogonal birefringence axes of the fiber (i.e., for the interference pattern with spatially modulated state of light polarization only) proved to be approximately half of that observed for parallel polarizations. Direct measurements of the transient polarization hole-burning effect (i.e., that observed for fast switching of the input light linear polarization between two orthogonal orientations of the doped fiber birefringence axes) allow us to attribute formation of the corresponding anisotropic dynamic grating to this effect.

  15. 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.

  16. 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.

  17. 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.

  18. Dynamics of a Flat Multidimensional Anisotropic Universe in the Gauss-Bonnet Gravity

    NASA Astrophysics Data System (ADS)

    Toporensky, Alexey; Kirnos, Ilya; Pavluchenko, Sergyey

    We consider a flat anisotropic metric in (4+1)- and (5+1)-dimensional space-time in Gauss-Bonnet gravity. In the present presentation we are interesting in the behavior mostly in the vicinity of the cosmological singularity, which allows us to take into account only corrections of the highest possible order. In our case it is the Gauss-Bonnet contribution, so we neglect Einstein terms. In the absence of matter sources this problem have been studied in Ref. 1,2, in the present presentation we take matter into account. The full Einstein - Gauss-Bonnet system shows a complicated behavior even in the vacuum case3,4 and we leave investigation of such system with matter for a future work.

  19. 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

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

    DOE PAGES

    Wang, Jiajun; Karen Chen-Wiegart, Yu-chen; Eng, Christopher; ...

    2016-08-12

    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. In this paper, 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 expectedmore » two-phase coexistence throughout the entire charging process. Finally, we expect this five-dimensional imaging method to be broadly applicable to problems in energy, materials, environmental and life sciences.« less

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

    SciTech Connect

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

    2016-08-12

    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. In this paper, 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. Finally, we expect this five-dimensional imaging method to be broadly applicable to problems in energy, materials, environmental and life sciences.

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

    DOE PAGES

    Wetzel, David J.; Malone, Marvin A.; Haasch, Richard T.; ...

    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

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

    NASA Astrophysics Data System (ADS)

    Wu, Xia; Cheng, Wen

    2014-09-01

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

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

    PubMed

    Wu, Xia; Cheng, Wen

    2014-09-28

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

  5. 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.

  6. Lattice dynamics in magnetic superelastic Ni-Mn-In alloys. Neutron scattering and ultrasonic experiments

    SciTech Connect

    Moya, Xavier; Gonzalez-Alonso, David; Manosa, Lluis; Planes, A.; Lograsso, Tom; Schlagel, D. L.; Zarestky, Jerel L.; Acet, Mehmet; Garlea, Vasile O

    2009-01-01

    Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni50Mn34In16 magnetic superelastic composition. The paper reports the experimental determination of the low-lying phonon dispersion curves and the elastic constants for this alloy system. We found that the frequencies of the TA2 branch are relatively low and it exhibits a small dip anomaly at a wave number n= 1/3, which softens with decreasing temperature. Associated with the softening of this phonon, we also observed the softening of the shear elastic constant C0 = (C11 C12)=2. Both temperature softenings are typical for bcc based solids which undergo martensitic transformations and re ect the dynamical instability of the cubic lattice against shearing of f110g planes along h1 10i directions. Additionally, we measured low-lying phonon dispersion branches and elastic constants in applied magnetic fields aimed to characterize the magnetoelastic coupling.

  7. Membrane dynamics of dividing cells imaged by lattice light-sheet microscopy

    PubMed Central

    Aguet, François; Upadhyayula, Srigokul; Gaudin, Raphaël; Chou, Yi-ying; Cocucci, Emanuele; He, Kangmin; Chen, Bi-Chang; Mosaliganti, Kishore; Pasham, Mithun; Skillern, Wesley; Legant, Wesley R.; Liu, Tsung-Li; Findlay, Greg; Marino, Eric; Danuser, Gaudenz; Megason, Sean; Betzig, Eric; Kirchhausen, Tom

    2016-01-01

    Membrane remodeling is an essential part of transferring components to and from the cell surface and membrane-bound organelles and for changes in cell shape, which are particularly critical during cell division. Earlier analyses, based on classical optical live-cell imaging and mostly restricted by technical necessity to the attached bottom surface, showed persistent formation of endocytic clathrin pits and vesicles during mitosis. Taking advantage of the resolution, speed, and noninvasive illumination of the newly developed lattice light-sheet fluorescence microscope, we reexamined their assembly dynamics over the entire cell surface and found that clathrin pits form at a lower rate during late mitosis. Full-cell imaging measurements of cell surface area and volume throughout the cell cycle of single cells in culture and in zebrafish embryos showed that the total surface increased rapidly during the transition from telophase to cytokinesis, whereas cell volume increased slightly in metaphase and was relatively constant during cytokinesis. These applications demonstrate the advantage of lattice light-sheet microscopy and enable a new standard for imaging membrane dynamics in single cells and multicellular assemblies. PMID:27535432

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Dissipative quantum dynamics of fermions in optical lattices: A slave-spin approach

    NASA Astrophysics Data System (ADS)

    Bernier, Jean-Sébastien; Poletti, Dario; Kollath, Corinna

    2014-11-01

    We investigate the influence of a Markovian environment on the dynamics of interacting spinful fermionic atoms in a lattice. To explore the physical phenomena occurring at short times, we develop a method based on a slave-spin representation of fermions that is amenable to the investigation of the dynamics of dissipative systems. We apply this approach to two different dissipative couplings that can occur in current experiments: a coupling via the local density and a coupling via the local double occupancy. We complement our study based on this method, with results obtained using the adiabatic elimination technique and with an exact study of a two-site model. We uncover that the decoherence is slowed down by increasing either the interaction strength or the dissipative coupling (the Zeno effect). We also find, for the coupling to the local double occupancy, that the final steady state can sustain single-particle coherence.

  13. 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.

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

    SciTech Connect

    Jungfleisch, Matthias B.; Zhang, Wei; Ding, Junjia; Jiang, Wanjun; Sklenar, Joseph; Pearson, John E.; Ketterson, John B.; Hoffmann, Axel

    2016-02-03

    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. Lastly, our findings have direct implications on the development of engineered magnonics applications and devices.

  15. Excited state baryon spectroscopy from lattice QCD

    DOE PAGES

    Robert G. Edwards; Dudek, Jozef J.; Richards, David G.; ...

    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

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  18. Dynamic localization in optical and Zeeman lattices in the presence of spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Kartashov, Yaroslav V.; Konotop, Vladimir V.; Zezyulin, Dmitry A.; Torner, Lluis

    2016-12-01

    The dynamic localization of a two-level atom in a periodic potential under the action of spin-orbit coupling and a weak harmonically varying linear force is studied. We consider optical and Zeeman potentials that are either in phase or out of phase in two spinor components, respectively. The expectation value for the position of the atom after one oscillation period of the linear force is recovered in authentic resonances or in pseudoresonances. The frequencies of the linear force corresponding to authentic resonances are determined by the band structure of the periodic potential and are affected by the spin-orbit coupling. The width or dispersion of the wave packet in authentic resonances is usually minimal. The frequencies corresponding to pseudoresonances do not depend on the type of potential and on the strength of the spin-orbit coupling, while the evolution of excitations at the corresponding frequencies is usually accompanied by significant dispersion. Pseudoresonances are determined by the initial phase of the linear force and by the quasimomentum of the wave packet. Due to the spinor nature of the system, the motion of the atom is accompanied by periodic, but not harmonic, spin oscillations. Under the action of spin-orbit coupling the oscillations of the wave packet can be nearly completely suppressed in optical lattices. Dynamic localization in Zeeman lattices is characterized by doubling of the resonant oscillation periods due to band crossing at the boundary of the Brillouin zone. We also show that higher harmonics in the Fourier expansion of the energy band lead to effective dispersion, which can be strong enough to prevent dynamic localization of the Bloch wave packet.

  19. Anisotropic swelling behavior of the cornea.

    PubMed

    Matsuura, Toyoaki; Ikeda, Hitoe; Idota, Naokazu; Motokawa, Ryuhei; Hara, Yoshiaki; Annaka, Masahiko

    2009-12-24

    The phase equilibrium property and structural and dynamical properties of pig cornea were studied by macroscopic observation of swelling behavior, dynamic light scattering (DLS), and small-angle X-ray scattering (SAXS) under various conditions. It was found that the corneal gel collapses into a compact state isotropically or anisotropically depending on the external conditions. The corneal gel collapses uniformly into a compact state at a temperature above 55 degrees C because of the denaturation of collagen, whereas it collapses along an axis parallel to the optic axis with increasing NaCl concentration. Anisotropic deswelling was also observed during desiccation. SAXS measurements revealed that the periodicity of the collagen fiber of the cornea does not change even at higher NaCl concentration, which indicates that hydration and dehydration resulting from changes in salt concentration simply cause swelling and deswelling of the glycosaminoglycan (GAG), which is located between the regular two-dimensional lattices of collagen fibers, which obliges the change in thickness. From observations of the dynamics of light scattered by the corneal gel, intensity autocorrelation functions that revealed two independent diffusion coefficients were obtained. Divergent behavior in the measured total scattered light intensities and diffusion coefficients with varying temperature was observed. That is, a slowing of the dynamic modes accompanied by increased "static" scattered intensities was observed. This is indicative of the occurrence of a phase transition as a function of temperature.

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

    NASA Astrophysics Data System (ADS)

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

    1997-03-01

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

  1. A technique for individual atom delivery into a crossed vortex bottle beam trap using a dynamic 1D optical lattice

    NASA Astrophysics Data System (ADS)

    Dinardo, Brad A.; Anderson, Dana Z.

    2016-12-01

    We describe a system for loading a single atom from a reservoir into a blue-detuned crossed vortex bottle beam trap using a dynamic 1D optical lattice. The lattice beams are frequency chirped using acousto-optic modulators, which causes the lattice to move along its axial direction and behave like an optical conveyor belt. A stationary lattice is initially loaded with approximately 6000 atoms from a reservoir, and the conveyor belt transports them 1.1 mm from the reservoir to a bottle beam trap, where a single atom is loaded via light-assisted collisions. Photon counting data confirm that an atom can be delivered and loaded into the bottle beam trap 13.1% of the time.

  2. Hopping on the Bethe lattice: Exact results for densities of states and dynamical mean-field theory

    NASA Astrophysics Data System (ADS)

    Eckstein, Martin; Kollar, Marcus; Byczuk, Krzysztof; Vollhardt, Dieter

    2005-06-01

    We derive an operator identity which relates tight-binding Hamiltonians with arbitrary hopping on the Bethe lattice to the Hamiltonian with nearest-neighbor hopping. This provides an exact expression for the density of states (DOS) of a noninteracting quantum-mechanical particle for any hopping. We present analytic results for the DOS corresponding to hopping between nearest and next-nearest neighbors, and also for exponentially decreasing hopping amplitudes. Conversely it is possible to construct a hopping Hamiltonian on the Bethe lattice for any given DOS. These methods are based only on the so-called distance regularity of the infinite Bethe lattice, and not on the absence of loops. Results are also obtained for the triangular Husimi cactus, a recursive lattice with loops. Furthermore we derive the exact self-consistency equations arising in the context of dynamical mean-field theory, which serve as a starting point for studies of Hubbard-type models with frustration.

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

    PubMed

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

    2009-01-01

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

  4. 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.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

    Yao, Fan; Li, FangTing; Li, TieJun

    2017-02-01

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

  7. Dynamics, kinetics, and transport properties of the one-dimensional mass-disordered harmonic lattice.

    PubMed

    Likhachev, Vladimir N; Vinogradov, George A; Astakhova, Tatyana Yu; Yakovenko, Andrey E

    2006-01-01

    In the present paper we thoroughly investigated the dynamics, kinetics, and the transport properties of the one-dimensional (1D) mass-disordered lattice of harmonic oscillators with the number of particles N < or =5000. The thermostat is simulated by the Langevin sources. Our method is adequate to any 1D lattice with linear equations of motion. Two accurate methods to calculate the temporal behavior of pair correlation functions were developed. The feature of the considered disordered model is an existence of localized states with great relaxation times tau to their stationary states. The exponential growth tau proportional variant exp(N) is observed. A method which allows us to extend the range of computed relaxation times up to tau approximately =(10)300 is suggested. The stationary state is unique. The thermal conduction x has the nonmonotonic character versus N: for the number of particles N < 300 the thermal conduction increases as x proportional variant ln N and reaches the maximal value at N approximately =300. At larger values the decreasing asymptotic is observed: x proportional variant N -alpha, and alpha approximately 0.27. An influence of parameters on the calculated properties was analyzed. Mathematical problems associated with the computation of very large times of establishing the stationary states were extensively studied.

  8. Surface Structure and Lattice Dynamics of Alkali Halide Crystals Studied by High-Resolution Ion Scattering

    NASA Astrophysics Data System (ADS)

    Kido, Yoshiaki; Okazawa, Tetsuaki

    The rumpled surface structure and thermal lattice vibrations of KI(001) and RbI(001) were measured directly by high-resolution medium energy ion scattering (MEIS). The relaxation of interlayer distance between the top and second layer and the rumpling of the top and second layers were determined using the ion shadowing effect with an accuracy of 0.01 Å. From the displaced lattice positions determined above, we derived the dipole moments of the top- and second-layer ions self-consistently employing the polarizabilities estimated from the optical refractive index combined with the Clausius Mossotti relation. The balance between a short-range force and a long-range Coulombic one made it possible to judge the applicability of the short-range pair potentials proposed so far. We also determined the root-mean-square (rms) thermal vibration amplitudes of the bulk and the top-layer ions together with the correlations of the ions in the [001] and [101] strings by taking various kinds of scattering geometries. The results obtained were compared with those calculated from the molecular dynamics (MD) simulations based on a classical model using the dipole moments determined above and the Born Mayer type pair potential. The present MEIS results are in overall agreement with the MD simulations.

  9. Anisotropic power-law inflation

    SciTech Connect

    Kanno, Sugumi; Soda, Jiro; Watanabe, Masa-aki E-mail: jiro@tap.scphys.kyoto-u.ac.jp

    2010-12-01

    We study an inflationary scenario in supergravity model with a gauge kinetic function. We find exact anisotropic power-law inflationary solutions when both the potential function for an inflaton and the gauge kinetic function are exponential type. The dynamical system analysis tells us that the anisotropic power-law inflation is an attractor for a large parameter region.

  10. Highly anisotropic exchange interactions of jeff=12 iridium moments on the fcc lattice in La2BIrO6 (B=Mg,Zn)

    DOE PAGES

    Aczel, A. A.; Cook, A. M.; Williams, T. J.; ...

    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

  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. 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.

  13. Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics

    NASA Astrophysics Data System (ADS)

    Komath, Sneha Sudha; Bagchi, Biman

    1993-06-01

    Several recent theoretical and computer simulation studies have considered solvation dynamics in a Brownian dipolar lattice which provides a simple model solvent for which detailed calculations can be carried out. In this article a fully microscopic calculation of the solvation dynamics of an ion in a Brownian dipolar lattice is presented. The calculation is based on the non-Markovian molecular hydrodynamic theory developed recently. The main assumption of the present calculation is that the two-particle orientational correlation functions of the solid can be replaced by those of the liquid state. It is shown that such a calculation provides an excellent agreement with the computer simulation results. More importantly, the present calculations clearly demonstrate that the frequency-dependent dielectric friction plays an important role in the long time decay of the solvation time correlation function. We also find that the present calculation provides somewhat better agreement than either the dynamic mean spherical approximation (DMSA) or the Fried-Mukamel theory which use the simulated frequency-dependent dielectric function. It is found that the dissipative kernels used in the molecular hydrodynamic approach and in the Fried-Mukamel theory are vastly different, especially at short times. However, in spite of this disagreement, the two theories still lead to comparable results in good agreement with computer simulation, which suggests that even a semiquantitatively accurate dissipative kernel may be sufficient to obtain a reliable solvation time correlation function. A new wave vector and frequency-dependent dissipative kernel (or memory function) is proposed which correctly goes over to the appropriate expressions in both the single particle and the collective limits. This form is expected to lead to better results than all the existing descriptions.

  14. 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.

  15. 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.

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

    SciTech Connect

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

    2016-09-09

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

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

    PubMed

    Marconi, Umberto Marini Bettolo; Melchionna, Simone

    2009-07-07

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

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

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

    DOE PAGES

    Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.; ...

    2016-09-09

    Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remark- able optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our ndings conrm the displacive nature of the cubic-to- tetragonal phase transition, which is further shown, using neutron and x-ray diraction, to be close to a tricritical point. The experimental sound speed, around 100-200 m/s, suggests that electron- phonon scattering is likely a limiting factor for further improvements in carrier mobility. Lastly, we detect quasistatic symmetry-breakingmore » nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These ndings reveal key structural properties of these materials, but also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.« less

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

    SciTech Connect

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

    2016-09-09

    Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remark- able optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our ndings conrm the displacive nature of the cubic-to- tetragonal phase transition, which is further shown, using neutron and x-ray diraction, to be close to a tricritical point. The experimental sound speed, around 100-200 m/s, suggests that electron- phonon scattering is likely a limiting factor for further improvements in carrier mobility. Lastly, we detect quasistatic symmetry-breaking nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These ndings reveal key structural properties of these materials, but also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.

  3. 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.

  4. 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

  5. Surface structure and lattice dynamics of KI(001) studied by high-resolution ion scattering combined with molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Okazawa, T.; Nishimura, T.; Kido, Y.

    2002-09-01

    The rumpled surface structure and thermal lattice vibrations of KI(001) were studied by high-resolution medium-energy ion scattering (MEIS) and molecular dynamics (MD) simulation. The relaxation of the interlayer distance between the top and second layer and the rumpling of the top and second layers were measured directly by MEIS with an accuracy of 0.01 Å. From the displaced lattice positions determined above, we derived the dipole moments of the top- and second-layer K+ and I- ions self-consistently using the polalizabilities estimated from the optical refractive index combined with the Clausius-Mossotti relation. The balance between a short-range force and a long-range Coulombic one made it possible to judge the applicability of the short-range pair potentials proposed so far. We also determined the root-mean-square thermal vibration amplitudes of the bulk and top-layer ions together with the correlations between the top- and second-layer ions by means of the ion shadowing effect applied to various kinds of scattering geometries. The results obtained were compared with those calculated from the MD simulations based on a semiclassical model using the dipole moments determined above and a Born-Mayer- or Hellmann-type pair potential. The present results are in overall agreement with the MD simulations employing the pair potential proposed by Catlow et al. [J. Phys. C 10, 1395 (1977)].

  6. 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.

  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. 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.

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

    PubMed

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

    2014-03-01

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

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

    SciTech Connect

    Cong, Daoyong; Rule, Kirrily Clair; Li, Wen-Hsien; Lee, Chi-Hung; Zhang, Qinghua; Wang, Haoliang; Hao, Yulin; Wang, Yandong; Huang, E-Wen

    2016-09-02

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

  11. Mott-insulator state of cold atoms in tilted optical lattices: Doublon dynamics and multilevel Landau-Zener tunneling

    NASA Astrophysics Data System (ADS)

    Kolovsky, Andrey R.; Maksimov, Dmitrii N.

    2016-10-01

    We discuss the dynamical response of strongly interacting Bose atoms in an adiabatically tilted optical lattice. The analysis is performed in terms of the multilevel Landau-Zener tunneling. Different regimes of tunneling are identified and analytical expressions for the doublon number, which is the quantity measured in laboratory experiments, are derived.

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

    PubMed Central

    2016-01-01

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

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

    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.

  14. Exact Mesonic Eightfold Way From Dynamics and Confinement in Strongly Coupled Lattice QCD

    NASA Astrophysics Data System (ADS)

    Neto, A. Francisco; O'Carroll, M.; Faria da Veiga, P. A.

    2009-01-01

    We review our results on the exact determination of the mesonic eightfold way from first principles, directly from the quark-gluon dynamics. For this, we consider an imaginary-time functional integral formulation of 3 + 1 dimensional lattice QCD with Wilson action, three flavors, SU(3) f flavor symmetry and SU(3) c local gauge symmetry. We work in the strong coupling regime: a small hopping parameter κ>0 and a much smaller plaquette coupling β>0. By establishing a Feynman-Kac formula and a spectral representation to the two-meson correlation, we provide a rigorous connection between this correlation and the one-meson energy-momentum spectrum. The particle states can be labeled by the usual SU(3) f quantum numbers of total isospin I and its third-component I3, the quadratic Casimir C2 and, by a partial restoration of the continuous rotational symmetry on the lattice, as well as by the total spin J and its z-component Jz. We show that, up to near the two-meson energy threshold of ≈-4lnκ, the spectrum in the meson sector is given only by isolated dispersion curves of the eightfold way mesons. The mesons have all asymptotic mass of -2lnκ and, by deriving convergent expansions for the masses both in κ and β, we also show a κ mass splitting between the J=0,1 states. The splitting persists for β≠0. Our approach employs the decoupling of hyperplane method to uncover the basic excitations, complex analysis to determine the dispersion curves and a correlation subtraction method to show the curves are isolated. Using the latter and recalling our similar results for baryons, we also show confinement up to near the two-meson threshold.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Dynamic Critical Behavior of The Anisotropic Classical Heisenberg Antiferromagnet in Three Dimensions

    NASA Astrophysics Data System (ADS)

    Bunker, Alex; Landau, D. P.; Chen, Kun

    1996-03-01

    Using Monte Carlo and spin-dynamics techniques^1 we studied the dynamic behavior of the body-centered cubic classical Heisenberg antiferromagnet with single site anisotropy. In order that we may directly compare our results to experiment we have set the single site anisotropy term to match the degree of anisotropy found^2 in MnF_2. Through the determination and analysis of the form of the neutron scattering function S(q,ω) at and below T_c, we have found the dispersion curves for different temperatures and studied the critical dynamics. We have compared our results to simulations^1 for the isotropic case and experiment^2 on MnF_2. Research supported in part by the NSF ^**current address: Solid State Division, Oak Ridge National Laboratory ^1 K. Chen, D. P. Landau, Phys. Rev. B \\underline49, 3266, (1994) ^2 J. Als-Nielsen in Phase Transitions and Critical Phenomena, ed. C. Domb, M. S. Green, (Academic Press, 1976)

  1. Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compound N a2C o2Te O6

    NASA Astrophysics Data System (ADS)

    Bera, A. K.; Yusuf, S. M.; Kumar, Amit; Ritter, C.

    2017-03-01

    The crystal structure, magnetic ground state, and the temperature-dependent microscopic spin-spin correlations of the frustrated honeycomb lattice antiferromagnet N a2C o2Te O6 have been investigated by powder neutron diffraction. A long-range antiferromagnetic (AFM) ordering has been found below TN˜24.8 K . The magnetic ground state, determined to be zigzag antiferromagnetic and characterized by a propagation vector k =(1 /2 0 0 ) , occurs due to the competing exchange interactions up to third-nearest neighbors within the honeycomb lattice. The exceptional existence of a limited magnetic correlation length along the c axis (perpendicular to the honeycomb layers in the a b planes) has been found even at 1.8 K, well below the TN˜24.8 K . The observed limited correlation along the c axis is explained by the disorder distribution of the Na ions within the intermediate layers between honeycomb planes. The reduced ordered moments mCo (1 )=2.77 (3 ) μB/C o2 + and mCo (2 )=2.45 (2 ) μB/C o2 + at 1.8 K reflect the persistence of spin fluctuations in the ordered state. Above TN˜24.8 K , the presence of short-range magnetic correlations, manifested by broad diffuse magnetic peaks in the diffraction patterns, has been found. Reverse Monte Carlo analysis of the experimental diffuse magnetic scattering data reveals that the spin correlations are mainly confined within the two-dimensional honeycomb layers (a b plane) with a correlation length of ˜12 Å at 25 K. The nature of the spin arrangements is found to be similar in both the short-range and long-range ordered magnetic states. This implies that the short-range correlation grows with decreasing temperature and leads to the zigzag AFM ordering at T ≤TN . The present study provides a comprehensive picture of the magnetic correlations over the temperature range above and below the TN and their relation to the crystal structure. The role of intermediate soft Na layers on the magnetic coupling between honeycomb planes is

  2. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

    We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La1.75Sr0.25NiO4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an Eu bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

  4. 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

    2013-09-06

    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.

  5. Linear hypergeneralization of learned dynamics across movement speeds reveals anisotropic, gain-encoding primitives for motor adaptation.

    PubMed

    Joiner, Wilsaan M; Ajayi, Obafunso; Sing, Gary C; Smith, Maurice A

    2011-01-01

    The ability to generalize learned motor actions to new contexts is a key feature of the motor system. For example, the ability to ride a bicycle or swing a racket is often first developed at lower speeds and later applied to faster velocities. A number of previous studies have examined the generalization of motor adaptation across movement directions and found that the learned adaptation decays in a pattern consistent with the existence of motor primitives that display narrow Gaussian tuning. However, few studies have examined the generalization of motor adaptation across movement speeds. Following adaptation to linear velocity-dependent dynamics during point-to-point reaching arm movements at one speed, we tested the ability of subjects to transfer this adaptation to short-duration higher-speed movements aimed at the same target. We found near-perfect linear extrapolation of the trained adaptation with respect to both the magnitude and the time course of the velocity profiles associated with the high-speed movements: a 69% increase in movement speed corresponded to a 74% extrapolation of the trained adaptation. The close match between the increase in movement speed and the corresponding increase in adaptation beyond what was trained indicates linear hypergeneralization. Computational modeling shows that this pattern of linear hypergeneralization across movement speeds is not compatible with previous models of adaptation in which motor primitives display isotropic Gaussian tuning of motor output around their preferred velocities. Instead, we show that this generalization pattern indicates that the primitives involved in the adaptation to viscous dynamics display anisotropic tuning in velocity space and encode the gain between motor output and motion state rather than motor output itself.

  6. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    DOE PAGES

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; ...

    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

  7. 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.

  8. Extracting electric polarizabilities from lattice QCD

    SciTech Connect

    Detmold, W.; Tiburzi, B. C.; Walker-Loud, A.

    2009-05-01

    Charged and neutral, pion and kaon electric polarizabilities are extracted from lattice QCD using an ensemble of anisotropic gauge configurations with dynamical clover fermions. We utilize classical background fields to access the polarizabilities from two-point correlation functions. Uniform background fields are achieved by quantizing the electric field strength with the proper treatment of boundary flux. These external fields, however, are implemented only in the valence quark sector. A novel method to extract charge particle polarizabilities is successfully demonstrated for the first time.

  9. 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.

  10. Lattice-Boltzmann simulations of the dynamics of polymer solutions in periodic and confined geometries

    NASA Astrophysics Data System (ADS)

    Berk Usta, O.; Ladd, Anthony J. C.; Butler, Jason E.

    2005-03-01

    A numerical method to simulate the dynamics of polymer solutions in confined geometries has been implemented and tested. The method combines a fluctuating lattice-Boltzmann model of the solvent [Ladd, Phys. Rev. Lett. 70, 1339 (1993)] with a point-particle model of the polymer chains. A friction term couples the monomers to the fluid [Ahlrichs and Dünweg, J. Chem. Phys. 111, 8225 (1999)], providing both the hydrodynamic interactions between the monomers and the correlated random forces. The coupled equations for particles and fluid are solved on an inertial time scale, which proves to be surprisingly simple and efficient, avoiding the costly linear algebra associated with Brownian dynamics. Complex confined geometries can be represented by a straightforward mapping of the boundary surfaces onto a regular three-dimensional grid. The hydrodynamic interactions between monomers are shown to compare well with solutions of the Stokes equations down to distances of the order of the grid spacing. Numerical results are presented for the radius of gyration, end-to-end distance, and diffusion coefficient of an isolated polymer chain, ranging from 16 to 1024 monomers in length. The simulations are in excellent agreement with renormalization group calculations for an excluded volume chain. We show that hydrodynamic interactions in large polymers can be systematically coarse-grained to substantially reduce the computational cost of the simulation. Finally, we examine the effects of confinement and flow on the polymer distribution and diffusion constant in a narrow channel. Our results support the qualitative conclusions of recent Brownian dynamics simulations of confined polymers [Jendrejack et al., J. Chem. Phys. 119, 1165 (2003) and Jendrejack et al., J. Chem. Phys. 120, 2513 (2004)].

  11. Single Particle Dynamics in a Quasi-Integrable Nonlinear Accelerator Lattice

    SciTech Connect

    Antipov, Sergey A.; Nagaitsev, Sergei; Valishev, Alexander

    2016-04-28

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually lead to a resonant behavior and a reduction of the dynamic aperture. One of the goals of the IOTA research program is to achieve a high betatron tune spread, while retaining a large dynamic aperture using conventional octupole magnets in a special but realistic accelerator configuration. In this report, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for suppression of space-charge induced instabilities in high intensity machines.

  12. Local equilibrium solutions in simple anisotropic cosmological models, as described by relativistic fluid dynamics

    NASA Astrophysics Data System (ADS)

    Shogin, Dmitry; Amund Amundsen, Per

    2016-10-01

    We test the physical relevance of the full and the truncated versions of the Israel-Stewart (IS) theory of irreversible thermodynamics in a cosmological setting. Using a dynamical systems method, we determine the asymptotic future of plane symmetric Bianchi type I spacetimes with a viscous mathematical fluid, keeping track of the magnitude of the relative dissipative fluxes, which determines the applicability of the IS theory. We consider the situations where the dissipative mechanisms of shear and bulk viscosity are involved separately and simultaneously. It is demonstrated that the only case in the given model when the fluid asymptotically approaches local thermal equilibrium, and the underlying assumptions of the IS theory are therefore not violated, is that of a dissipative fluid with vanishing bulk viscosity. The truncated IS equations for shear viscosity are found to produce solutions which manifest pathological dynamical features and, in addition, to be strongly sensitive to the choice of initial conditions. Since these features are observed already in the case of an oversimplified mathematical fluid model, we have no reason to assume that the truncation of the IS transport equations will produce relevant results for physically more realistic fluids. The possible role of bulk and shear viscosity in cosmological evolution is also discussed.

  13. 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.

  14. Exceptional-point Dynamics in Photonic Honeycomb Lattices with PT Symmetry

    DTIC Science & Technology

    2012-01-17

    consider a two-dimensional honeycomb photonic lattice of coupled optical waveguides . Each waveguide supports only one mode, while light is...transferred from waveguide to waveguide through optical tunneling. A schematic of the setup is shown in Fig. 1. The lattice consist of two types of waveguides ...Honeycomb photonic lattice structure with intradimer coupling t and interdimer coupling ta = 1. Sublattice (lossy waveguide ) an,m is shown by green

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

    PubMed

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

    2011-05-01

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

  16. Anisotropic dynamics of a spin-orbit-coupled Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Martone, Giovanni I.; Li, Yun; Pitaevskii, Lev P.; Stringari, Sandro

    2012-12-01

    By calculating the density response function we identify the excitation spectrum of a Bose-Einstein condensate with equal Rashba and Dresselhaus spin-orbit coupling. We find that the velocity of sound along the direction of spin-orbit coupling is deeply quenched and vanishes when one approaches the second-order phase transition between the plane-wave and the zero momentum quantum phases. We also point out the emergence of a roton minimum in the excitation spectrum for small values of the Raman coupling, providing the onset of the transition to the stripe phase. Our findings point out the occurrence of a strong anisotropy in the dynamic behavior of the gas. A hydrodynamic description accounting for the collective oscillations in both uniform and harmonically trapped gases is also derived.

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

    SciTech Connect

    Silas Beane; Konstantinos Orginos; Martin Savage

    2007-04-01

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

  18. Anisotropic dynamics of water ultraconfined in macroscopically oriented channels of single-crystal beryl: a multifrequency analysis.

    PubMed

    Anovitz, Lawrence M; Mamontov, Eugene; ben Ishai, Paul; Kolesnikov, Alexander I

    2013-11-01

    The properties of fluids can be significantly altered by the geometry of their confining environments. While there has been significant work on the properties of such confined fluids, the properties of fluids under ultraconfinement, environments where, at least in one plane, the dimensions of the confining environment are similar to that of the confined molecule, have not been investigated. This paper investigates the dynamic properties of water in beryl (Be(3)Al(2)Si(6)O(18)), the structure of which contains approximately 5-Å-diam channels parallel to the c axis. Three techniques, inelastic neutron scattering, quasielastic neutron scattering, and dielectric spectroscopy, have been used to quantify these properties over a dynamic range covering approximately 16 orders of magnitude. Because beryl can be obtained in large single crystals we were able to quantify directional variations, perpendicular and parallel to the channel directions, in the dynamics of the confined fluid. These are significantly anisotropic and, somewhat counterintuitively, show that vibrations parallel to the c-axis channels are significantly more hindered than those perpendicular to the channels. The effective potential for vibrations in the c direction is harder than the potential in directions perpendicular to it. There is evidence of single-file diffusion of water molecules along the channels at higher temperatures, but below 150 K this diffusion is strongly suppressed. No such suppression, however, has been observed in the channel-perpendicular direction. Inelastic neutron scattering spectra include an intramolecular stretching O-H peak at ~465 meV. As this is nearly coincident with that known for free water molecules and approximately 30 meV higher than that in liquid water or ice, this suggests that there is no hydrogen bonding constraining vibrations between the channel water and the beryl structure. However, dielectric spectroscopic measurements at higher temperatures and lower

  19. Anisotropic dynamics of water ultraconfined in macroscopically oriented channels of single-crystal beryl: A multifrequency analysis

    NASA Astrophysics Data System (ADS)

    Anovitz, Lawrence M.; Mamontov, Eugene; ben Ishai, Paul; Kolesnikov, Alexander I.

    2013-11-01

    The properties of fluids can be significantly altered by the geometry of their confining environments. While there has been significant work on the properties of such confined fluids, the properties of fluids under ultraconfinement, environments where, at least in one plane, the dimensions of the confining environment are similar to that of the confined molecule, have not been investigated. This paper investigates the dynamic properties of water in beryl (Be3Al2Si6O18), the structure of which contains approximately 5-Å-diam channels parallel to the c axis. Three techniques, inelastic neutron scattering, quasielastic neutron scattering, and dielectric spectroscopy, have been used to quantify these properties over a dynamic range covering approximately 16 orders of magnitude. Because beryl can be obtained in large single crystals we were able to quantify directional variations, perpendicular and parallel to the channel directions, in the dynamics of the confined fluid. These are significantly anisotropic and, somewhat counterintuitively, show that vibrations parallel to the c-axis channels are significantly more hindered than those perpendicular to the channels. The effective potential for vibrations in the c direction is harder than the potential in directions perpendicular to it. There is evidence of single-file diffusion of water molecules along the channels at higher temperatures, but below 150 K this diffusion is strongly suppressed. No such suppression, however, has been observed in the channel-perpendicular direction. Inelastic neutron scattering spectra include an intramolecular stretching O-H peak at ˜465 meV. As this is nearly coincident with that known for free water molecules and approximately 30 meV higher than that in liquid water or ice, this suggests that there is no hydrogen bonding constraining vibrations between the channel water and the beryl structure. However, dielectric spectroscopic measurements at higher temperatures and lower frequencies

  20. Compressive shear reactive dynamics to evaluate the anisotropic sensitivity of single-crystal energetic materials

    NASA Astrophysics Data System (ADS)

    Zybin, Sergey; Xu, Peng; Liu, Yi; Goddard, William, III

    2009-06-01

    Complex coupling between mechanical, thermal, and chemical effects are at the heart of many important but not understood phenomena, including the shock sensitivity of materials to detonation. We propose a general protocol (Compressive Shear Reactive Dynamics, CS-RD) for predicting the mechanic, thermal, and chemical processes and show that this protocol predicts correctly the relative sensitivities observed experimentally for single crystal PETN [C(CH2ONO2)4]. We find that sensitive directions lead to close molecular contacts (steric hindrance) resulting in severe deformation that leads to large stress overshoots and increases in temperature that results in bond-breaking processes whereas insensitive directions exhibit little distortion or stress overshoot, delayed temperature increases and less dissociation. This insight that a planar shock fails because of shear in a plane oblique from the shock direction and that the essential features controlling the failure mechanisms must be sought in this shear phenomena should be useful in elucidating the mechanisms for more complex multigranular multicomponent systems including defects and it may be useful for other complex collision phenomena.

  1. Spin dynamics of paramagnetic centers with anisotropic g tensor and spin of ½

    PubMed Central

    Maryasov, Alexander G.

    2012-01-01

    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

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

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

  3. Lattice dynamics of BaFe2X3(X=S,Se) compounds

    DOE PAGES

    Popović, Z. V.; Šćepanović, M.; Lazarević, N.; ...

    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

  4. 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.

  5. 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.

  6. Lattice Dynamics of the Binary Aperiodic Chains of Atoms I:. Fractal Dimension of Phonon Spectra

    NASA Astrophysics Data System (ADS)

    Salejda, Włodzimierz

    The microscopic harmonic model of lattice dynamics of the binary chains of atoms is formulated and studied numerically. The dependence of spring constants of the nearest-neighbor (NN) interactions on the average distance between atoms are taken into account. The covering fractal dimensions Df{( c ; )} of the Cantor-set-like phonon spec-tra (PS) of generalized Fibonacci and non-Fibonaccian aperiodic chains containing of 16384≤N≤33461 atoms are determined numerically. The dependence of Df{( c ; )} on the strength Q of NN interactions and on R=mH/mL, where mH and mL denotes the mass of heavy and light atoms, respectively, are calculated for a wide range of Q and R. In particular we found: (1) The fractal dimension Df{( c ; )} of the PS for the so-called goldenmean, silver-mean, bronze-mean, dodecagonal and Severin chain shows a local maximum at increasing magnitude of Q and R>1 (2) At sufficiently large Q we observe power-like diminishing of Df{( c ; )} , i.e. Df{( c ; )} ( {R > 1, Q} ; ) = a ḑot Qα , where α=-0.14±0.02 and α=-0.10±0.02 for the above specified chains and so-called octagonal, copper-mean, nickel-mean, Thue-Morse, Rudin-Shapiro chain, respectively.

  7. 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.

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

    PubMed

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

    2010-08-02

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

  9. Lattice dynamics and thermal transport in multiferroic CuCrO2

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  10. Lattice dynamics study of scheelite tungstates under high pressure I. BaWO4

    NASA Astrophysics Data System (ADS)

    Manjón, F. J.; Errandonea, D.; Garro, N.; Pellicer-Porres, J.; Rodríguez-Hernández, P.; Radescu, S.; López-Solano, J.; Mujica, A.; Muñoz, A.

    2006-10-01

    Room-temperature Raman scattering has been measured in barium tungstate (BaWO4) up to 16GPa . We report the pressure dependence of all the Raman active first-order phonons of the tetragonal scheelite phase ( BaWO4-I , space group I41/a ), which is stable at normal conditions. As pressure increases the Raman spectrum undergoes significant changes around 6.9GPa due to the onset of the structural phase transition to the monoclinic BaWO4-II phase (space group P21/n ). This transition is only completed above 9.5GPa . A further change in the spectrum is observed at 7.5GPa related to a scheelite-to-fergusonite transition. The scheelite, BaWO4-II , and fergusonite phases coexist up to 9.0GPa due to the sluggishness of the I→II phase transition. Further to the experimental study, we have performed ab initio lattice dynamics calculations that have greatly helped us in assigning and discussing the pressure behavior of the observed Raman modes of the three phases.

  11. Lattice dynamics study of scheelite tungstates under high pressure II. PbWO4

    NASA Astrophysics Data System (ADS)

    Manjon, F. J.; Errandonea, D.; Garro, N.; Pellicer-Porres, J.; López-Solano, J.; Rodríguez-Hernández, P.; Radescu, S.; Mujica, A.; Muñoz, A.

    2006-10-01

    Room-temperature Raman scattering has been measured in lead tungstate up to 17GPa . We report the pressure dependence of all the Raman modes of the tetragonal scheelite phase ( PbWO4-I or stolzite, space group I41/a ), which is stable at ambient conditions. Upon compression the Raman spectrum undergoes significant changes around 6.2GPa due to the onset of a partial structural phase transition to the monoclinic PbWO4-III phase (space group P21/n ). Further changes in the spectrum occur at 7.9GPa , related to a scheelite-to-fergusonite transition. This transition is observed due to the sluggishness and kinetic hindrance of the I→III transition. Consequently, we found the coexistence of the scheelite, PbWO4-III , and fergusonite phases from 7.9to9GPa , and of the last two phases up to 14.6GPa . We have performed ab initio lattice-dynamics calculations, which have greatly helped us in assigning the Raman modes of the three phases and discussing their pressure dependence. The Raman modes of the free WO4 molecule are discussed.

  12. Lattice overview

    SciTech Connect

    Creutz, M.

    1984-01-01

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

  13. 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.

  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. 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.

  16. Phase stability and lattice dynamics of ammonium azide under hydrostatic compression.

    PubMed

    Yedukondalu, N; Vaitheeswaran, G; Anees, P; Valsakumar, M C

    2015-11-21

    We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected density functional theory calculations. From our total energy calculations, ammonium azide (AA) is found to be the thermodynamic ground state of N4H4 compounds in preference to trans-tetrazene (TTZ), hydro-nitrogen solid-1 (HNS-1) and HNS-2 phases. We have carried out a detailed study on structure and lattice dynamics of the equilibrium phase (AA). AA undergoes a phase transition to TTZ at around ∼39-43 GPa followed by TTZ to HNS-1 at around 80-90 GPa under the studied temperature range 0-650 K. The accelerated and decelerated compression of a and c lattice constants suggest that the ambient phase of AA transforms to a tetragonal phase and then to a low symmetry structure with less anisotropy upon further compression. We have noticed that the angle made by type-II azides with the c-axis shows a rapid decrease and reaches a minimum value at 12 GPa, and thereafter increases up to 50 GPa. Softening of the shear elastic moduli is suggestive of a mechanical instability of AA under high pressure. In addition, we have also performed density functional perturbation theory calculations to obtain the vibrational spectrum of AA at ambient as well as at high pressures. Furthermore, we have made a complete assignment of all the vibrational modes which is in good agreement with the experimental observations at ambient pressure. Moreover, the calculated pressure dependent IR spectra show that the N-H stretching frequencies undergo red and blue-shifts corresponding to strengthening and weakening of hydrogen bonding, respectively, below and above 4 GPa. The intensity of the N-H asymmetric stretching mode B2u is found to diminish gradually and the weak coupling between NH4 and N3 ions makes B1u and B3u modes to degenerate with progression of pressure up to 4 GPa which causes weakening of hydrogen bonding and these effects may lead to a

  17. Anisotropic Kepler and anisotropic two fixed centres problems

    NASA Astrophysics Data System (ADS)

    Maciejewski, Andrzej J.; Przybylska, Maria; Szumiński, Wojciech

    2017-02-01

    In this paper we show that the anisotropic Kepler problem is dynamically equivalent to a system of two point masses which move in perpendicular lines (or planes) and interact according to Newton's law of universal gravitation. Moreover, we prove that generalised version of anisotropic Kepler problem as well as anisotropic two centres problem are non-integrable. This was achieved thanks to investigation of differential Galois groups of variational equations along certain particular solutions. Properties of these groups yield very strong necessary integrability conditions.

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

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

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

  19. Spectral properties and phase diagram of correlated lattice bosons in an optical cavity within bosonic dynamical mean-field theory

    NASA Astrophysics Data System (ADS)

    Panas, Jaromir; Kauch, Anna; Byczuk, Krzysztof

    2017-03-01

    We use the Bose-Hubbard model with an effective infinite-range interaction to describe the correlated lattice bosons in an optical cavity. We study both static and spectral properties of such system within the bosonic dynamical mean-field theory, which is the state-of-the-art method for strongly correlated bosonic systems. Both similarities and differences are found and discussed between our results and those obtained within different theoretical methods and experiment.

  20. 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.

  1. High-pressure lattice dynamics in wurtzite and rocksalt indium nitride investigated by means of Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Ibáñez, J.; Oliva, R.; Manjón, F. J.; Segura, A.; Yamaguchi, T.; Nanishi, Y.; Cuscó, R.; Artús, L.

    2013-09-01

    We present an experimental and theoretical lattice-dynamical study of InN at high hydrostatic pressures. We perform Raman scattering measurements on five InN epilayers, with different residual strain and free electron concentrations. The experimental results are analyzed in terms of ab initio lattice-dynamical calculations on both wurtzite InN (w-InN) and rocksalt InN (rs-InN) as a function of pressure. Experimental and theoretical pressure coefficients of the optical modes in w-InN are compared, and the role of residual strain on the measured pressure coefficients is analyzed. In the case of the LO band, we analyze and discuss its pressure behavior considering the double-resonance mechanism responsible for the selective excitation of LO phonons with large wave vectors in w-InN. The pressure behavior of the L- coupled mode observed in a heavily doped n-type sample allows us to estimate the pressure dependence of the electron effective mass in w-InN. The results thus obtained are in good agreement with k·p theory. The wurtzite-to-rocksalt phase transition on the upstroke cycle and the rocksalt-to-wurtzite backtransition on the downstroke cycle are investigated, and the Raman spectra of both phases are interpreted in terms of DFT lattice-dynamical calculations.

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

    DOE PAGES

    Jungfleisch, Matthias B.; Zhang, Wei; Ding, Junjia; ...

    2016-02-03

    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, whichmore » 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. Lastly, our findings have direct implications on the development of engineered magnonics applications and devices.« less

  3. Dynamics of two coupled Bose-Einstein Condensate solitons in an optical lattice.

    PubMed

    Cheng, Yongshan; Gong, Rongzhou; Li, Hong

    2006-04-17

    The characteristics of two coupled Bose-Einstein Condensate (BEC) bright solitons trapped in an optical lattice are investigated with the variational approach and direct numerical simulations of the Gross-Pitaevskii equation. It is found that the optical lattice can be controllably used to capture and drag the coupled BEC solitons. Its effect depends on the initial location of the BEC solitons, the lattice amplitude and wave-number, and the amplitude of the coupled BEC solitons. The effective interaction between the two coupled solitons is the attractive effect.

  4. Quantitative analysis of tissue deformation dynamics reveals three characteristic growth modes and globally aligned anisotropic tissue deformation during chick limb development.

    PubMed

    Morishita, Yoshihiro; Kuroiwa, Atsushi; Suzuki, Takayuki

    2015-05-01

    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.

  5. 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.

  6. Interface dynamics of immiscible two-phase lattice-gas cellular automata: a model with random dynamic scatterers and quenched disorder in two dimensions.

    PubMed

    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.

  7. 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.

  8. Quantum dynamics of charge transfer on the one-dimensional lattice: Wave packet spreading and recurrence

    NASA Astrophysics Data System (ADS)

    V, N. Likhachev; O, I. Shevaleevskii; G, A. Vinogradov

    2016-01-01

    The wave function temporal evolution on the one-dimensional (1D) lattice is considered in the tight-binding approximation. The lattice consists of N equal sites and one impurity site (donor). The donor differs from other lattice sites by the on-site electron energy E and the intersite coupling C. The moving wave packet is formed from the wave function initially localized on the donor. The exact solution for the wave packet velocity and the shape is derived at different values E and C. The velocity has the maximal possible group velocity v = 2. The wave packet width grows with time ˜ t1/3 and its amplitude decreases ˜ t-1/3. The wave packet reflects multiply from the lattice ends. Analytical expressions for the wave packet front propagation and recurrence are in good agreement with numeric simulations.

  9. Dynamical quantum phase transition of a two-component Bose-Einstein condensate in an optical lattice

    SciTech Connect

    Collin, Anssi; Martikainen, Jani-Petri; Larson, Jonas

    2010-01-15

    We study the dynamics of a two-component Bose-Einstein condensate where the two components are coupled via an optical lattice. In particular, we focus on the dynamics as one drives the system through a critical point of a first-order phase transition characterized by a jump in the internal populations. Solving the time-dependent Gross-Pitaevskii equation, we analyze the breakdown of adiabaticity, impact of nonlinear atom-atom scattering, and role of a harmonic trapping potential. Our findings demonstrate that the phase transition is resilient to both contact interaction between atoms and external trapping confinement.

  10. 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

  11. QCD thermodynamics on a lattice

    NASA Astrophysics Data System (ADS)

    Levkova, Ludmila A.

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero-temperature scale setting simulations, which determine the Karsch coefficients, allows for the calculation of the Equation of State at finite temperatures. We also report on studies of the chiral properties of dynamical domain-wall fermions combined with the DBW2 gauge action for different gauge couplings and fermion masses. For quenched theories, the DBW2 action gives a residual chiral symmetry breaking much smaller than what was found with more traditional choices for the gauge action. Our goal is to investigate the possibilities which this and further improvements provide for the study of QCD thermodynamics and other simulations at stronger couplings.

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

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

    PubMed Central

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

    2016-01-01

    Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes. PMID:28004757

  14. 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.

  15. 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

    2014-12-04

    Terahertz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structures. In complex oxides, this method has been used to melt electronic order, drive insulator-to-metal transitions and induce superconductivity. Strikingly, coherent interlayer transport strongly reminiscent of superconductivity can be transiently induced up to room temperature (300 kelvin) in YBa2Cu3O6+x (refs 9, 10). Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and ab initio density functional theory calculations. We find that nonlinear lattice excitation in normal-state YBa2Cu3O6+x at above the transition temperature of 52 kelvin causes a simultaneous increase and decrease in the Cu-O2 intra-bilayer and, respectively, inter-bilayer distances, accompanied by anisotropic changes in the in-plane O-Cu-O bond buckling. Density functional theory calculations indicate that these motions cause drastic changes in the electronic structure. Among these, the enhancement in the character of the in-plane electronic structure is likely to favour superconductivity.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Anisotropic assembly and pattern formation

    NASA Astrophysics Data System (ADS)

    von Brecht, James H.; Uminsky, David T.

    2017-01-01

    We investigate the role of anisotropy in two classes of individual-based models for self-organization, collective behavior and self-assembly. We accomplish this via first-order dynamical systems of pairwise interacting particles that incorporate anisotropic interactions. At a continuum level, these models represent the natural anisotropic variants of the well-known aggregation equation. We leverage this framework to analyze the impact of anisotropic effects upon the self-assembly of co-dimension one equilibrium structures, such as micelles and vesicles. Our analytical results reveal the regularizing effect of anisotropy, and isolate the contexts in which anisotropic effects are necessary to achieve dynamical stability of co-dimension one structures. Our results therefore place theoretical limits on when anisotropic effects can be safely neglected. We also explore whether anisotropic effects suffice to induce pattern formation in such particle systems. We conclude with brief numerical studies that highlight various aspects of the models we introduce, elucidate their phase structure and partially validate the analysis we provide.

  3. Lattice Dynamics of (Mg0.5Fe0.5)O at High-Pressures

    NASA Astrophysics Data System (ADS)

    Solomatova, N. V.; Jackson, J. M.; Sturhahn, W.; Wicks, J. K.; Steinhardt, W. M.; Chen, B.

    2012-12-01

    Earth's lower mantle, composed primarily of silicate perovskites and (Mg,Fe)O "ferropericlase", occupies ~60% of Earth's volume. Knowledge of the sound velocities and density of lower mantle minerals are essential for interpreting seismic complexity in the deep Earth. Although it is suggested that (Mg,Fe)O represents a major volume fraction of Earth's interior, the iron concentration of (Mg,Fe)O is not very well constrained at all depths of the lower mantle. Near the base of the lower mantle, an enhanced iron content may be found due to melting events in Earth's history and/or reactions with the iron-dominant liquid outer core. However, few measurements sensitive to the vibrational thermodynamics of ferropericlase exist at pressures above 100 GPa. We have determined the elastic, vibrational, and magnetic properties of (Mg0.5Fe0.5)O ("Fp50") from nuclear resonant inelastic x-ray scattering (NRIXS), synchrotron Mössbauer spectroscopy (SMS), and x-ray diffraction (XRD) measurements in diamond-anvil cells up to ~120 GPa at 300 K. This intermediate composition will help assess how varying concentrations of iron affect the lattice dynamics and magnetic states of (Mg,Fe)O as a function of pressure. All experiments were performed using a panoramic diamond-anvil cell at beamline 3ID-B of the Advanced Photon Source at Argonne National Laboratory. The synthetic powdered 57Fe-enriched Fp50 sample was loaded into a beryllium gasket with a boron epoxy insert to maintain sample thickness at high-pressures and reduce axial gradients. The pressures were determined from in-situ volume measurements at 3ID-B combined with an equation of state for (Mg,Fe)O with a similar composition. Several geophysical-relevant parameters of Fp50 at high-pressure will be discussed. In this contribution, we will present derived partial phonon density of states, Debye sound velocities, and compressional and shear sound velocities for Fp50. Our results on Fp50, including the spin state of Fe, will be

  4. 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.

  5. Remarkable Phase Oscillations Appearing in the Lattice Dynamics of Einstein-Podolsky-Rosen States

    NASA Astrophysics Data System (ADS)

    Fivel, Daniel I.

    1995-02-01

    It is shown that the transformations of Einstein-Podolsky-Rosen states such as those used in communication and cryptography schemes can be described as a hopping motion on a finite phase space lattice associated with a finite Heisenberg group. Quantum mechanical Hamiltonians that generate the hopping are shown to cause phase oscillations characterized by the number-theoretic Legendre symbol.

  6. Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X = Ti, Zr, Hf) Alloys: An Ab Initio Study

    NASA Astrophysics Data System (ADS)

    Surucu, G.; Colakoglu, K.; Ciftci, Y. O.; Ozisik, H. B.; Deligoz, E.

    2015-12-01

    Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, Zr, Hf) with D024 and the L12 structures. The elastic constants were predicted using the stress-finite strain technique. We performed numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio anisotropy factor, G/ B ratio, and hardness. Our studies have showed that all Pd3X (X = Ti, Zr, Hf) with D024 and the L12 structures are mechanically stable and relatively hard materials with low compressibility, and they could be considered as ductile systems. Also, the phonon dispersion curves and total and partial density of states were calculated and discussed for Pd3X (X = Ti, Zr, Hf). We finally estimated some thermodynamic properties such as entropy, free energy, and heat capacity at the temperature range 0-1000 K. The calculated phonon frequencies of Pd3X (X = Ti, Zr, Hf) are positive, indicating the dynamical stability of the studied compounds. For the first time, we have performed the numerical estimation of lattice dynamical properties for the compounds and still awaits experimental confirmation. The obtained ground state properties are in good agreement with those of experimental and theoretical studies.

  7. One-dimensional lattice of oscillators coupled through power-law interactions: continuum limit and dynamics of spatial Fourier modes.

    PubMed

    Gupta, Shamik; Potters, Max; Ruffo, Stefano

    2012-06-01

    We study synchronization in a system of phase-only oscillators residing on the sites of a one-dimensional periodic lattice. The oscillators interact with a strength that decays as a power law of the separation along the lattice length and is normalized by a size-dependent constant. The exponent α of the power law is taken in the range 0≤α<1. The oscillator frequency distribution is symmetric about its mean (taken to be zero) and is nonincreasing on [0,∞). In the continuum limit, the local density of oscillators evolves in time following the continuity equation that expresses the conservation of the number of oscillators of each frequency under the dynamics. This equation admits as a stationary solution the unsynchronized state uniform both in phase and over the space of the lattice. We perform a linear stability analysis of this state to show that when it is unstable, different spatial Fourier modes of fluctuations have different stability thresholds beyond which they grow exponentially in time with rates that depend on the Fourier modes. However, numerical simulations show that at long times all the nonzero Fourier modes decay in time, while only the zero Fourier mode (i.e., the "mean-field" mode) grows in time, thereby dominating the instability process and driving the system to a synchronized state. Our theoretical analysis is supported by extensive numerical simulations.

  8. Micropolar dissipative models for the analysis of 2D dispersive waves in periodic lattices

    NASA Astrophysics Data System (ADS)

    Reda, H.; Ganghoffer, J. F.; Lakiss, H.

    2017-03-01

    The computation of the dispersion relations for dissipative periodic lattices having the attributes of metamaterials is an actual research topic raising the interest of researchers in the field of acoustics and wave propagation phenomena. We analyze in this contribution the impact of wave damping on the dispersion features of periodic lattices, which are modeled as beam-lattices. The band diagram structure and damping ratio are computed for different repetitive lattices, based on the homogenized continuum response of the initially discrete lattice architecture, modeled as Kelvin-Voigt viscoelastic beams. Three of these lattices (reentrant hexagonal, chiral diamond, hexachiral lattice) are auxetic metamaterials, since they show negative Poisson's ratio. The effective viscoelastic anisotropic continuum behavior of the lattices is first computed in terms of the homogenized stiffness and viscosity matrices, based on the discrete homogenization technique. The dynamical equations of motion are obtained for an equivalent homogenized micropolar continuum evaluated based on the homogenized properties, and the dispersion relation and damping ratio are obtained by inserting an harmonic plane waves Ansatz into these equations. The comparison of the acoustic properties obtained in the low frequency range for the four considered lattices shows that auxetic lattices attenuate waves at lower frequencies compared to the classical hexagonal lattice. The diamond chiral lattice shows the best attenuation properties of harmonic waves over the entire Brillouin zone, and the hexachiral lattice presents better acoustic properties than the reentrant hexagonal lattice. The range of validity of the effective continuum obtained by the discrete homogenization has been assessed by comparing the frequency band structure of this continuum with that obtained by a Floquet-Bloch analysis.

  9. Dynamical band flipping in fermionic lattice systems: an ac-field-driven change of the interaction from repulsive to attractive.

    PubMed

    Tsuji, Naoto; Oka, Takashi; Werner, Philipp; Aoki, Hideo

    2011-06-10

    We show theoretically that the sudden application of an appropriate ac field to correlated lattice fermions flips the band structure and effectively switches the interaction from repulsive to attractive. The nonadiabatically driven system is characterized by a negative temperature with a population inversion. We numerically demonstrate the converted interaction in an ac-driven Hubbard model with the nonequilibrium dynamical mean-field theory solved by the continuous-time quantum Monte Carlo method. Based on this, we propose an efficient ramp-up protocol for ac fields that can suppress heating, which leads to an effectively attractive Hubbard model with a temperature below the superconducting transition temperature of the equilibrium system.

  10. 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.

  11. 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

  12. Superalloy Lattice Block Structures

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.; Nathal, M. V.; Hebsur, M. G.; Kraus, D. L.

    2003-01-01

    In their simplest form, lattice block panels are produced by direct casting and result in lightweight, fully triangulated truss-like configurations which provide strength and stiffness [2]. The earliest realizations of lattice block were made from A1 and steels, primarily under funding from the US Navy [3]. This work also showed that the mechanical efficiency (eg., specific stiffness) of lattice block structures approached that of honeycomb structures [2]. The lattice architectures are also less anisotropic, and the investment casting route should provide a large advantage in cost and temperature capability over honeycombs which are limited to alloys that can be processed into foils. Based on this early work, a program was initiated to determine the feasibility of extending the high temperature superalloy lattice block [3]. The objective of this effort was to provide an alternative to intermetallics and composites in achieving a lightweight high temperature structure without sacrificing the damage tolerance and moderate cost inherent in superalloys. To establish the feasibility of the superalloy lattice block concept, work was performed in conjunction with JAMCORP, Inc. Billerica, MA, to produce a number of lattice block panels from both IN71 8 and Mar-M247.

  13. 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).

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  15. Beam dynamics in disordered P T -symmetric optical lattices based on eigenstate analyses

    NASA Astrophysics Data System (ADS)

    Yao, Xiankun; Liu, Xueming

    2017-03-01

    Wave functions will experience a localization process when evolving in disordered lattices. Here, we have demonstrated the effects of disordered P T -symmetric potentials on wave-function characteristics in optics based on eigenstate analyses. In weak-disorder cases, by using the tight-binding approximation method, a conclusion is obtained that the increasing of the imaginary part of potential can enhance the diffraction, while the increasing disorder will block the diffraction and lead to localization. In the general case, band theory is used for band-structure analysis of three bands. We find that the disorder has a smaller effect on the higher-order band, which is proved by the beam evolutions. Our work may be instructive for realizing beam path control by manipulating the strengths of disorder and gain and/or loss of lattice.

  16. Vortex liquid crystals in anisotropic type II superconductors.

    PubMed

    Carlson, E W; Castro Neto, A H; Campbell, D K

    2003-02-28

    In an isotropic type II superconductor in a moderate magnetic field, the transition to the normal state occurs by vortex lattice melting. In certain anisotropic cases, the vortices acquire elongated cross sections and interactions. Systems of anisotropic, interacting constituents generally exhibit liquid crystalline phases. We examine the possibility of a two step melting in homogeneous type II superconductors with anisotropic superfluid stiffness from a vortex lattice into first a vortex smectic and then a vortex nematic at high temperature and magnetic field. We find that fluctuations of the ordered phase favor an instability to an intermediate smectic-A in the absence of intrinsic pinning.

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

    NASA Technical Reports Server (NTRS)

    Beck, H.; Straus, D.

    1975-01-01

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

  18. Charmonium-nucleon interaction from lattice QCD with 2+1 flavors of dynamical quarks

    NASA Astrophysics Data System (ADS)

    Kawanai, Taichi; Sasaki, Shoichi

    2011-10-01

    We report results for charmonium-nucleon potential Vcc¯N(r) from lattice QCD, which is calculated from the equal-time Bethe-Salpeter amplitude through the effective Schrödinger equation. Detailed information of the low-energy interaction between the charmonia (ηc and J/ψ) and the nucleon is indispensable for exploring the formation of charmonium bound to nuclei. Our simulations are carried out at a lattice cutoff of 1/a≈2 GeV in a spatial volume of (3fm)3 with the non-perturbatively O(a)-improved Wilson fermions for the light quarks and a relativistic heavy quark action for the charm quark. Although our main results are calculated in quenched lattice calculations, we also present preliminary full QCD results by using 2+1 flavor QCD configurations generated by the PACS-CS Collaboration. We have found that the charmonium-nucleon potential is weakly attractive at short distances and exponentially screened at large distances.

  19. The crystal structure and thermal expansion of the perovskite-type Nd0.75Sm0.25GaO3: powder diffraction and lattice dynamical studies

    NASA Astrophysics Data System (ADS)

    Senyshyn, A.; Oganov, A. R.; Vasylechko, L.; Ehrenberg, H.; Bismayer, U.; Berkowski, M.; Matkovskii, A.

    2004-01-01

    The structure of Nd0.75Sm0.25GaO3 was studied by high-resolution powder diffraction methods using conventional x-ray and synchrotron radiation in the temperature range 85-1173 K. The GdFeO3 structure type was confirmed for Nd0.75Sm0.25GaO3 in the temperature region investigated and no structural transitions were observed. The cell parameters show a monotonic and anisotropic increase with temperature. The interatomic potential was fitted using the GULP code. Using this potential, a self-consistent approximation following the Debye model was constructed from the elastic constants of the crystals. The total phonon DOS, its projections onto atomic species, heat capacity Cv, Grüneisen parameter ggr and thermal expansion coefficient agr were considered in the framework of quasiharmonic lattice dynamics and the Debye model. The shape of the phonon DOS calculated from lattice dynamics differs significantly from the respected Debye DOS. The rare earth, gallium and oxygen atoms dominate in different frequency regions of the phonon spectrum. The heat capacity is well reproduced by the Debye model below 100 K, where acoustic phonons play an important role and above 800 K when the classical limit is reached. Predicted values of Grüneisen parameter and thermal expansion coefficients in the frame of the Debye model are {\\sim } 35% too low. Therefore, the thermal properties of Nd0.75Sm0.25GaO3 cannot be explained by acoustic phonons only and hence, Nd0.75Sm0.25GaO3 cannot be described perfectly as a Debye-like solid with respect to its thermodynamic properties.

  20. Exotic quantum clusters and non-equilibrium dynamics of Rydberg excitations in one-dimensional optical lattices

    NASA Astrophysics Data System (ADS)

    Mattioli, Marco

    2016-12-01

    In this mini-review, we report results from M. Mattioli, et al. [Phys. Rev. Lett. 111, 165302 (2013)], M. Dalmonte, et al. [Phys. Rev. B 92, 045106 (2015)] and M. Mattioli, et al. [New J. Phys. 17, 113039 (2015)], where it is shown that Rydberg atoms trapped in one-dimensional optical lattices are a useful tool to investigate the equilibrium phase diagram and the non-equilibrium dynamics of extended Hubbard models and Kinetically Constrained Models, respectively. Atoms weakly-dressed to an high-lying Rydberg state, which interact with a constant potential extended over several lattice sites, can be in an exotic quantum liquid state, the cluster Luttinger liquid phase [42, 43]. Furthermore, we show how a many-body model of interacting three-level atoms in the V-shaped configuration, where one of the level is a Rydberg state, might relax to equilibrium according to the same rules, so-called kinetic constraints, which are known to reproduce the characteristic dynamical arrest and separation of timescales of real glass-forming materials [62].

  1. Effect of Sr substitution on irreversibility line, lattice dynamics and formation of Hg,Pb-1223 superconductors

    NASA Astrophysics Data System (ADS)

    Lee, Sergey; Kiryakov, N. P.; Emelyanov, D. A.; Kuznetsov, M. S.; Tretyakov, Yu. D.; Petrykin, V. V.; Kakihana, M.; Yamauchi, H.; Zhuo, Yi; Kim, Mun-Seog; Lee, Sung-Ik

    1998-09-01

    Effect of Sr substitution on irreversible properties and lattice dynamics of Hg,Pb-1223 phases was studied. We found that flux pinning properties in high magnetic fields essentially improved by substitutions of Hg by Pb and Ba by Sr. Consideration of lattice dynamics figured out the role of lead and strontium on phase stability and hole doping of CuO 2 layers. Investigation of phase composition and microstructural features of the samples allowed us to suggest a possible mechanism of Hg,Pb-1223 phase formation. The substituted samples possessed an improved chemical stability and allowed their further utilization for materials preparation. As an example, nearly single phase thick film on MgO substrate with the Tc of 120 K was obtained by screen printing method. Despite of the very high intragrain critical current density ( jc=3×10 5 A/cm 2, H=0, 77 K), transport jc was restricted by formation of `weak links' on the grain boundaries.

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

    NASA Technical Reports Server (NTRS)

    Montgomery, R. C.; Sundararajan, N.

    1984-01-01

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

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

    SciTech Connect

    Krutitsky, Konstantin V.; Navez, Patrick

    2011-09-15

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

  4. Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex.

    PubMed

    Yao, Zi-Shuo; Wu, Shu-Qi; Kitagawa, Yasutaka; Su, Sheng-Qun; Huang, You-Gui; Li, Guo-Ling; Ni, Zhong-Hai; Nojiri, Hiroyuki; Shiota, Yoshihito; Yoshizawa, Kazunari; Kang, Soonchul; Kanegawa, Shinji; Sato, Osamu

    2017-01-16

    Atypically anisotropic and large changes in magnetic susceptibility, along with a change in crystalline shape, were observed in a Co(II) complex at near room temperature. This was achieved by combining oxalate molecules, acting as rotor, and a Co(II) ion with unquenched orbital angular momentum. A thermally controlled 90° rotation of the oxalate counter anion triggered a symmetry-breaking ferroelastic phase transition, accompanied by contraction-expansion behavior (ca. 4.5 %) along the long axis of a rod-like single crystal. The molecular rotation induced a minute variation in the coordination geometry around the Co(II) ion, resulting in an abrupt decrease and a remarkable increase in magnetic susceptibility along the direction perpendicular and parallel to the long axis of the crystal, respectively. Theoretical calculations suggested that such an unusual anisotropic change in magnetic susceptibility was due to a substantial reorientation of magnetic anisotropy induced by slight disruption in the ideal D3 coordination environment of the complex cation.

  5. 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.

  6. Anisotropic Particles in Turbulence

    NASA Astrophysics Data System (ADS)

    Voth, Greg A.; Soldati, Alfredo

    2017-01-01

    Anisotropic particles are common in many industrial and natural turbulent flows. When these particles are small and neutrally buoyant, they follow Lagrangian trajectories while exhibiting rich orientational dynamics from the coupling of their rotation to the velocity gradients of the turbulence field. This system has proven to be a fascinating application of the fundamental properties of velocity gradients in turbulence. When particles are not neutrally buoyant, they experience preferential concentration and very different preferential alignment than neutrally buoyant tracer particles. A vast proportion of the parameter range of anisotropic particles in turbulence is still unexplored, with most existing research focusing on the simple foundational cases of axisymmetric ellipsoids at low concentrations in homogeneous isotropic turbulence and in turbulent channel flow. Numerical simulations and experiments have recently developed a fairly comprehensive picture of alignment and rotation in these cases, and they provide an essential foundation for addressing more complex problems of practical importance. Macroscopic effects of nonspherical particle dynamics include preferential concentration in coherent structures and drag reduction by fiber suspensions. We review the models used to describe nonspherical particle motion, along with numerical and experimental methods for measuring particle dynamics.

  7. Cluster variation studies of the anisotropic exchange interaction model

    NASA Astrophysics Data System (ADS)

    King, T. C.; Chen, H. H.

    The cluster variation method is applied to study critical properties of the Potts-like ferromagnetic anisotropic exchange interaction model. Phase transition temperatures, order parameter discontinuities and latent heats of the model on the triangular and the fcc lattices are determined by the triangle approximation; and those on the square and the sc lattices are determined by the square approximation.

  8. 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.

  9. 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.

  10. Collective resonant dynamics of the chiral spin soliton lattice in a monoaxial chiral magnetic crystal

    NASA Astrophysics Data System (ADS)

    Goncalves, F. J. T.; Sogo, T.; Shimamoto, Y.; Kousaka, Y.; Akimitsu, J.; Nishihara, S.; Inoue, K.; Yoshizawa, D.; Hagiwara, M.; Mito, M.; Stamps, R. L.; Bostrem, I. G.; Sinitsyn, V. E.; Ovchinnikov, A. S.; Kishine, J.; Togawa, Y.

    2017-03-01

    The magnetic resonance properties of microsized monoaxial chiral crystals of CrNb3S6 are investigated. We observed that the resonance of the chiral soliton lattice is sensitive to the polarization of the driving microwave field. When the microwave field is parallel to the helical axis, the resonance is symmetric with regards to the magnetic field direction. In contrast, asymmetric field dependence emerges when the microwave field is perpendicular to the helical axis. The robustness of the chiral magnetic order, due to topological protection, allows tuning the resonance frequency in ways hardly accessible using nanopatterned films.

  11. Tunable mega-ampere electron current propagation in solids by dynamic control of lattice melt

    DOE PAGES

    MacLellan, D.  A.; Carroll, D.  C.; Gray, R.  J.; ...

    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.

  12. 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.

  13. Vortex Lattice Metastability and Power Law Dynamics in MgB2

    NASA Astrophysics Data System (ADS)

    Rastovski, Catherine; Kuhn, S. J.; Smith, K.; Eskildsen, M. R.; Debeer-Schmitt, L.; Dewhurst, C. D.; Gannon, W. J.; Zhigadlo, N. D.; Karpinski, J.

    2014-03-01

    Previous small-angle neutron scattering (SANS) studies of the vortex lattice (VL) of MgB2 with H ∥ c found a triangular VL which undergoes a field-driven 30° reorientation transition, forming three distinct ground state phases. A high degree of metastability exists between the VL phases of MgB2 that cannot be attributed to vortex pinning and may be a result of the jamming of VL domains [C. Rastovski et al., Phys. Rev. Lett. 111, 107002 (2013)]. To further investigate the effect of vortex motion on the metastable to ground state VL transition, we applied a small AC magnetic field parallel or perpendicular to the vortices to ``shake'' the lattice. The metastable VL volume fraction decreased with a two-step power law dependence on the number of applied AC cycles. The slow and then fast power law decay of the metastable state may indicate first nucleation and then growth of ground state VL domains. This work was supported by the Department of Energy, Basic Energy Sciences under Award No. DE-FG02-10ER46783.

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

  15. On the dynamics of a tandem of asynchronous flapping wings: Lattice Boltzmann-immersed boundary simulations

    NASA Astrophysics Data System (ADS)

    De Rosis, Alessandro

    2014-09-01

    In this paper, the flight performance of a tandem of symmetric flapping wings immersed in a viscous fluid is investigated. A harmonic motion is imposed to the wings which can travel only in the vertical direction. Specifically, the attention focuses on the role of the initial phase difference. The fluid domain is modeled through the lattice Boltzmann method. In order to account for the presence of the wings immersed in the lattice fluid background, the immersed boundary method is adopted. Once fluid forces acting upon the wings are computed, their position is updated by solving the equation of solid motion by the time discontinuous Galerkin method according to a strategy already validated by the author. A wide numerical campaign is carried out by varying the initial phase difference. Moreover, scenarios accounting for the presence of a lateral wind gust are shown. The flight conditions and performance are discussed for a wide set of configurations and compared with an in-sync configuration, showing that the wind gust reduces the performance in certain scenarios.

  16. Fine structure of the spectra of the Kondo lattice model: Two-site cellular dynamical mean-field theory study

    NASA Astrophysics Data System (ADS)

    Osolin, Žiga; Žitko, Rok

    2017-01-01

    We study the antiferromagnetic and paramagnetic Kondo insulator phases of the Kondo lattice model on the cubic lattice at half filling using the cellular dynamical mean-field theory (CDMFT) with the numerical renormalization group (NRG) as the impurity solver, focusing on the fine details of the spectral function and self-energy. We find that the nonlocal correlations increase the gap in both the antiferromagnetic and Kondo insulator phases and shrink the extent of the antiferromagnetic phase in the phase diagram but do not alter any properties qualitatively. The agreement between the numerical CDMFT results and those within a simple hybridization picture, which adequately describes the overall band structure of the system but neglects all effects on the inelastic-scattering processes, is similar to that of the single-site DMFT results; there are deviations that are responsible for the additional fine structure, in particular for the asymmetric spectral resonances or dips that become more pronounced in the strong-coupling regime close to the antiferromagnet-paramagnetic quantum phase transition. These features appear broader in the CDMFT mostly due to numerical artifacts linked to more aggressive state truncation required in the NRG.

  17. 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.

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

    SciTech Connect

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

    1997-11-01

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

  19. 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.

  20. Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Hegde, Govind A.; Chang, Jen-fang; Chen, Yeng-long; Khare, Rajesh

    2011-11-01

    We have studied the effect of chain topology on the structural properties and diffusion of polymers in a dilute solution in a good solvent. Specifically, we have used three different simulation techniques to compare the chain size and diffusion coefficient of linear and ring polymers in solution. The polymer chain is modeled using a bead-spring representation. The solvent is modeled using three different techniques: molecular dynamics (MD) simulations with a particulate solvent in which hydrodynamic interactions are accounted through the intermolecular interactions, multiparticle collision dynamics (MPCD) with a point particle solvent which has stochastic interactions with the polymer, and the lattice Boltzmann method in which the polymer chains are coupled to the lattice fluid through friction. Our results show that the three methods give quantitatively similar results for the effect of chain topology on the conformation and diffusion behavior of the polymer chain in a good solvent. The ratio of diffusivities of ring and linear polymers is observed to be close to that predicted by perturbation calculations based on the Kirkwood hydrodynamic theory.

  1. 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.

  2. 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.

  3. 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.

  4. Lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and the cubic 1/1-approximant Zn6Sc.

    PubMed

    Euchner, H; Yamada, T; Rols, S; Ishimasa, T; Ollivier, J; Schober, H; Mihalkovic, M; de Boissieu, M

    2014-02-05

    A comparison of periodic approximants and their quasicrystalline counterparts offers the opportunity to better understand the structure, physical properties and stabilizing mechanisms of these complex phases. We present a combined experimental and computational study of the lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and compare these to the lattice dynamics of the cubic 1/1-approximant Zn6Sc. The two phases, quasicrystal and approximant, are built up from the same atomic clusters, which are packed either quasiperiodically or on a body centered cubic lattice, respectively. Using inelastic neutron scattering and atomic scale simulations, we show that the vibrational spectra of these three systems are very similar, however, they contain a clear signature of the increasing structural complexity from approximant to quasicrystal.

  5. 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.

  6. Long-time averaged dynamics of a Bose-Einstein condensate in a bichromatic optical lattice with external harmonic confinement

    NASA Astrophysics Data System (ADS)

    Sakhel, Asaad R.

    2016-07-01

    The dynamics of a Bose-Einstein condensate are examined numerically in the presence of a one-dimensional bichromatic optical lattice (BCOL) with external harmonic confinement in the strongly interacting regime. The condensate is excited by a focusing stirring red laser. Two realizations of the BCOL are considered, one with a rational and the other with an irrational ratio of the two constituting wave lengths. The system is simulated by the time-dependent Gross Pitaevskii equation that is solved using the Crank Nicolson method in real time. It is found that for a weak BCOL, the long-time averaged physical observables of the condensate respond only very weakly (or not at all) to changes in the secondary OL depth V1 showing that under these conditions the harmonic trap plays a dominant role in governing the dynamics. However, for a much larger strength of the BCOL, the response is stronger as it begins to compete with the external harmonic trap, such that the frequency of Bloch oscillations of the bosons rises with V1 yielding higher time-averages. Qualitatively there is no difference between the dynamics of the condensate resulting from the use of a rational or irrational ratio of the wavelengths since the external harmonic trap washes it out. It is further found that in the presence of an external harmonic trap, the BCOL acts in favor of superflow.

  7. Structural orderings of anisotropically confined colloids interacting via a quasi-square-well potential

    NASA Astrophysics Data System (ADS)

    Campos, L. Q. Costa; Apolinario, S. W. S.

    2015-01-01

    We implement Brownian dynamics to investigate the static properties of colloidal particles confined anisotropically and interacting via a potential which can be tailored in a repulsive-attractive-respulsive fashion as the interparticle distance increases. A diverse number of structural phases are self-assembled, which were classified according to two aspects, that is, their macroscopic and microscopic patterns. Concerning the microscopic phases we found the quasicrystalline, triangular, square, and mixed orderings, where this latter is a combination of square and triangular cells in a 3 ×2 proportion, i.e., the so-called (33,42) Archimedian lattice. On the macroscopic level the system could self-organize in a compact or perforated single cluster surrounded or not by fringes. All the structural phases are summarized in detailed phases diagrams, which clearly show that the different phases are extended as the confinement potential becomes more anisotropic.

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

    NASA Astrophysics Data System (ADS)

    Valbuena, Alejandro; Mateu, Mauricio G.

    2015-09-01

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

  9. Impact of inelastic processes on the chaotic dynamics of a Bose-Einstein condensate trapped into a moving optical lattice

    NASA Astrophysics Data System (ADS)

    Tchatchueng, Sylvin; Siewe Siewe, Martin; Marie Moukam Kakmeni, François; Tchawoua, Clément

    2017-03-01

    We investigate the dynamics of a Bose-Einstein condensate with attractive two-body and repulsive three-body interactions between atoms trapped into a moving optical lattice and subjected to some inelastic processes (a linear atomic feeding and two dissipative terms related to dipolar relaxation and three-body recombination). We are interested in finding out how the nonconservative terms mentioned above act on the dynamical behaviour of the condensate, and how they can be used in the control of possible chaotic dynamics. Seeking the wave function of condensate on the form of Bloch waves, we notice that the real amplitude of the condensate is governed by an integro-differential equation. As theoretical tool of prediction of homoclinic and heteroclinic chaos, we use the Melnikov method, which provides two Melnikov functions related to homoclinic and heteroclinic bifurcations. Applying the Melnikov criterion, some regions of instability are plotted in the parameter space and reveal complex dynamics (solitonic stable solutions, weak and strong instabilities leading to collapse, growth-collapse cycles and finally to chaotic oscillations). It comes from some parameter space that coupling the optical intensity and parameters related to atomic feeding and atomic losses (dissipations) as control parameters can help to reduce or annihilate chaotic behaviours of the condensate. Moreover, the theoretical study reveals that there is a certain ratio between the atomic feeding parameter and the parameters related to the dissipation for the occurrence of chaotic oscillations in the dynamics of condensate. The theoretical predictions are verified by numerical simulations (Poincaré sections), and there is a certain reliability of our analytical treatment.

  10. Spin models for two-site resonant tunnelling dynamics of bosons in a tilted optical lattice

    NASA Astrophysics Data System (ADS)

    Buyskikh, Anton; Pekker, David; Daley, Andrew

    2016-05-01

    We study the non-equilibrium dynamics of a one dimensional tilted Bose-Hubbard model, beginning from unit filling in the Mott insulator regime. Studying a quench to the resonance point for tunnelling of the particles over two sites, we show how in the presence of a superlattice, a spin model emerges involving two subchains described by an Ising model that are then coupled by interaction terms. Using this model, we study the behaviour of the system near the quantum critical point in the vicinity of the tunnelling resonance, especially looking at the out-of-equilibrium dynamics after the quench. We compare the dephasing of local observables corresponding to the number of doubly occupied sites, which were measured in recent experiments, to the dynamics expected in the presence of noise and decoherence. These results should be directly measurable in experiments, and provide a diagnostic tool for investigating decoherence in such out-of-equilibrium dynamics.

  11. Lattice Dynamics at Low Frequency: Resonant and Excess Modes in Amorphous Silicon

    NASA Astrophysics Data System (ADS)

    Feldman, J. L.; Allen, Philip B.; Bickham, S. R.

    1998-03-01

    We study lattice vibrations in amorphous silicon by simulations and exact diagonalizations on finite-size models (216, 1000, and 4096 atoms) built by Wooten using the algorithm of Wooten, Winer, and Weaire. The lowest energy vibrations are at (9.1, 5.4, and 3.4meV) respectively, close to the relevant energy range where ``excess modes'' (``Excess modes'' appear in what is sometimes called the ``Boson peak.'') are found in many glasses. The finite size causes a discrete spectrum rather than the continuous spectrum of a macroscopic sample. Because Q is an approximate quantum number at low frequency, modes tend to bunch into quasi-degenerate groups corresponding to the degeneracies of the small size-quantized Q's. However, approximately 10--20% of low energy modes have frequencies split off from quasi-degenerate groups, and eigenvectors with no good Q, but instead ``quasilocalized'' or ``resonant.'' There is a possible connection with the ``excess vibrations'' and also with anomalously big Grüneisen constants deduced from thermal expansion. Here we report our efforts to extrapolate macroscopic information about low frequency modes. We find a satisfactory fit using an extrapolation which yields only propagating damped acoustic waves with no ``excess modes.'' Therefore we suggest that either amorphous silicon has no excess vibrations or else that excess vibrations are associated with mesoscopic defects such as voids which are absent in our model.

  12. Regulation of Mouse Oocyte Microtubule and Organelle Dynamics by PADI6 and the Cytoplasmic Lattices

    PubMed Central

    Kan, Rui; Yurttas, Piraye; Kim, Boram; Jin, Mei; Wo, Luccie; Lee, Bora; Gosden, Roger; Coonrod, Scott A.

    2010-01-01

    Organelle positioning and movement in oocytes is largely mediated by microtubules (MTs) and their associated motor proteins. While yet to be studied in germ cells, cargo trafficking in somatic cells is also facilitated by specific recognition of acetylated MTs by motor proteins. We have previously shown that oocyte-restricted PADI6 is essential for formation of a novel oocyte-restricted fibrous structure, the cytoplasmic lattices (CPLs). Here, we show that α-tubulin appears to be associated with the PADI6/CPL complex. Next, we demonstrate that organelle positioning and redistribution is defective in PADI6-null oocytes and that alteration of MT polymerization or MT motor activity does not induce organelle redistribution in these oocytes. Finally, we report that levels of acetylated microtubules are dramatically suppressed in the cytoplasm of PADI6-null oocytes, suggesting that the observed organelle redistribution failure is due to defects in stable cytoplasmic MTs. These results demonstrate that the PADI6/CPL superstructure plays a key role in regulating MT-mediated organelle positioning and movement. PMID:21147087

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

    NASA Astrophysics Data System (ADS)

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

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

  14. Preablation electron and lattice dynamics on the silicon surface excited by a femtosecond laser pulse

    SciTech Connect

    Ionin, A. A.; Kudryashov, S. I. Seleznev, L. V.; Sinitsyn, D. V.; Lednev, V. N.; Pershin, S. M.

    2015-11-15

    The study of the time-resolved optical reflection from the silicon surface excited by single femtosecond laser pulses below and near the melting threshold reveals fast (less than 10 ps) Auger recombination of a photogenerated electron–hole plasma with simultaneous energy transfer to the lattice. The acoustic relaxation of the excited surface layer indicates (according to reported data) a characteristic depth of 150 nm of the introduction of the laser radiation energy, which is related to direct linear laser radiation absorption in the photoexcited material due to a decrease in the energy bandgap. The surface temperature, which is probed at a time delay of about 100 ps from the reflection thermomodulation of probe radiation and the integrated continuous thermal emission from the surface, increases with the laser fluence and, thus, favors a nonlinear increase in the fluorescence of sublimated silicon atoms. The surface temperature estimated near the picosecond melting threshold demonstrates a substantial (20%) overheating of the material with respect to the equilibrium melting temperature. Above the melting threshold, the delay of formation of the material melt decreases rapidly (from several tens of picoseconds to several fractions of a picosecond) when the laser fluence and, correspondingly, the surface temperature increase. In the times of acoustic relaxation of the absorbing layer and even later, the time modulation of the optical reflectivity of the material demonstrates acoustic reverberations with an increasing period, which are related to the formation of melt nuclei in the material.

  15. Lattice Boltzmann simulation of rising bubble dynamics using an effective buoyancy method

    NASA Astrophysics Data System (ADS)

    Ngachin, Merlin; Galdamez, Rinaldo G.; Gokaltun, Seckin; Sukop, Michael C.

    2015-08-01

    This study describes the behavior of bubbles rising under gravity using the Shan and Chen-type multicomponent multiphase lattice Boltzmann method (LBM) [X. Shan and H. Chen, Phys. Rev. E47, 1815 (1993)]. Two-dimensional (2D) single bubble motions were simulated, considering the buoyancy effect for which the topology of the bubble was characterized by the nondimensional Eötvös (Eo), and Morton (M) numbers. In this study, a new approach based on the "effective buoyancy" was adopted and proven to be consistent with the expected bubble shape deformation. This approach expands the range of effective density differences between the bubble and the liquid that can be simulated. Based on the balance of forces acting on the bubble, it can deform from spherical to ellipsoidal shape with skirts appearing at high Eo number. A benchmark computational case for qualitative and quantitative validation was performed using COMSOL Multiphysics based on the level set method. Simulations were conducted for 1 ≤ Eo ≤ 100 and 3 × 10-6 ≤ M ≤ 2.73 × 10-3. Interfacial tension was checked through simulations without gravity, where Laplace's law was satisfied. Finally, quantitative analyses based on the terminal rise velocity and the degree of circularity was performed for various Eo and M values. Our results were compared with both the theoretical shape regimes given in literature and available simulation results.

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

    NASA Astrophysics Data System (ADS)

    Ishioka, Kunie; Hase, Muneaki; Kitajima, Masahiro

    2004-05-01

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

  17. Lattice dynamics in Bi2Te3 and Sb2Te3: Te and Sb density of phonon states

    NASA Astrophysics Data System (ADS)

    Bessas, D.; Sergueev, I.; Wille, H.-C.; Perßon, J.; Ebling, D.; Hermann, R. P.

    2012-12-01

    The lattice dynamics in Bi2Te3 and Sb2Te3 were investigated both microscopically and macroscopically using 121Sb and 125Te nuclear inelastic scattering, x-ray diffraction, and heat capacity measurements. In combination with earlier inelastic neutron scattering data, the element-specific density of phonon states was obtained for both compounds and phonon polarization analysis was carried out for Bi2Te3. A prominent peak in the Te specific density of phonon states at 13meV, that involves mainly in-plane vibrations, is mostly unaffected upon substitution of Sb with Bi revealing vibrations with essentially Te character. A significant softening is observed for the density of vibrational states of Bi with respect to Sb, consistently with the mass homology relation in the long-wavelength limit. In order to explain the energy mismatch in the optical phonon region, a ˜20% force constant softening of the Sb-Te bond with respect to the Bi-Te bond is required. The reduced average speed of sound at 20K in Bi2Te3, 1.75(1)km/s, compared to Sb2Te3, 1.85(4)km/s, is not only related to the larger mass density but also to a larger Debye level. The observed low lattice thermal conductivity at 295K, 2.4Wm-1K-1 for Sb2Te3 and 1.6Wm-1K-1 for Bi2Te3, cannot be explained by anharmonicity alone given the rather modest Grüneisen parameters, 1.7(1) for Sb2Te3 and 1.5(1) for Bi2Te3, without accounting for the reduced speed of sound and more importantly the low acoustic cutoff energy.

  18. Vibrational spectroscopy and dynamics of W(CO)6 in solid methane as a probe of lattice properties

    NASA Astrophysics Data System (ADS)

    Thon, Raphael; Chin, Wutharath; Chamma, Didier; Galaup, Jean-Pierre; Ouvrard, Aimeric; Bourguignon, Bernard; Crépin, Claudine

    2016-12-01

    Methane solids present more than one accessible crystalline phase at low temperature at zero pressure. We trap W(CO)6 in CH4 and CD4 matrices between 8 and 35 K to probe the interaction between an impurity and its surrounding molecular solid under various physical conditions. Linear and nonlinear vibrational spectroscopies of W(CO)6 highlight different kinds of interaction and reveal new and remarkable signatures of the phase transition of methane. The structures in the absorption band of the antisymmetric CO stretching mode exhibit a clear modification at the transition between phase II and phase I in CH4 and motional narrowing is observed upon temperature increase. The vibrational dynamics of this mode is probed in stimulated photon echo experiments performed with a femtosecond IR laser. A short component around 10 ps is detected in the population relaxation lifetime in the high temperature phase of solid CH4 (phase I) and disappears at lower temperatures (phase II) where the vibrational lifetime is in the hundreds of ps. The analysis of the nonlinear time-resolved results suggests that the short component comes from a fast energy transfer between the vibrational excitation of the guest and the lattice in specific families of sites. Such fast transfers are observed in the case of W(CO)6 trapped in CD4 because of an energy overlap of the excitation of W(CO)6 and a lattice vibron. In solid CH4, even when these V-V transfers are not efficient, pure dephasing processes due to the molecular nature of the host occur: they are temperature dependent without a clear modification at the phase transition.

  19. Application of a lattice Boltzmann-immersed boundary method for fluid-filament dynamics and flow sensing.

    PubMed

    O׳Connor, Joseph; Revell, Alistair; Mandal, Parthasarathi; Day, Philip

    2016-07-26

    Complex fluid-structure interactions between elastic filaments, or cilia, immersed in viscous flows are commonplace in nature and bear important roles. Some biological systems have evolved to interpret flow-induced motion into signals for the purpose of feedback response. Given the challenges associated with extracting meaningful experimental data at this scale, there has been particular focus on the numerical study of these effects. Porous models have proven useful where cilia arrangements are relatively dense, but for more sparse configurations the dynamic interactions of individual structures play a greater role and direct modelling becomes increasingly necessary. The present study reports efforts towards explicit modelling of regularly spaced wall-mounted cilia using a lattice Boltzmann-immersed boundary method. Both steady and forced unsteady 2D channel flows at different Reynolds numbers are investigated, with and without the presence of a periodic array of elastic inextensible filaments. It is demonstrated that the structure response depends significantly on Reynolds number. For low Reynolds flow, the recirculation vortex aft of successive filaments is small relative to the cilia spacing and does not fully bridge the gap, in which case the structure lags the flow. At higher Reynolds number, when this gap is fully bridged the structure and flow move in phase. The trapping of vortices between cilia is associated with relatively lower wall shear stress. At low to intermediate Reynolds, vortex bridging is incomplete and large deflection is still possible, which is reflected in the tip dynamics and wall shear stress profiles.

  20. Spin-lattice relaxation study of the methyl proton dynamics in solid 9,10-dimethyltriptycene (DMT).

    PubMed

    Piślewski, N; Tritt-Goc, J; Bielejewski, M; Rachocki, A; Ratajczyk, T; Szymański, S

    2009-06-01

    Proton spin-lattice relaxation studies are performed for powder samples of 9,10-dimethyltriptycene (DMT) and its isotopomer DMT-d(12) in which all the non-methyl protons in the molecule are replaced by deuterons. The relaxation data are interpreted in terms of the conventional relaxation theory based on the random jump model in which the Pauli correlations between the relevant spin and torsional states are discarded. The Arrhenius activation energies, obtained from the relaxation data, 25.3 and 24.8 kJ mol(-1) for DMT and DMT-d(12), respectively, are very high as for the methyl groups. The validity of the jump model in the present case is considered from the perspective of Haupt theory in which the Pauli principle is explicitly invoked. To this purpose, the dynamic quantities entering the Haupt model are reinterpreted in the spirit of the damped quantum rotation (DQR) approach introduced recently for the purpose of NMR lineshape studies of hindered molecular rotators. Theoretical modelling of the relevant methyl group dynamics, based on the DQR theory, was performed. From these calculations it is inferred that direct assessments of the torsional barrier heights, based on the Arrhenius activation energies extracted from relaxation data, should be treated with caution.

  1. Slow molecular dynamics of water in a lyotropic complex fluid studied by deuterium conventional and spin-lattice relaxometry NMR.

    PubMed

    Rodríguez, C R; Pusiol, D J; Figueiredo Neto, A M; Seitter, R-O

    2002-03-01

    A nuclear magnetic resonance study of protons and deuterons in the mesomorphic phases of the micellar lyotropic mixture potassium laurate/1-decanol/heavy water is reported. The slow dynamical behavior of water molecules has been investigated with deuterons spin-lattice relaxation dispersion in the Larmor frequency range 10(3)dynamics is closely related to the slow reorientation of the micellar aggregates. In addition, conventional deuterium nuclear magnetic resonance at nu(L)=4.2x10(7) Hz spectra has been measured at different places in the phase diagram. The line shapes show a quadrupolar splitting in nematic phases, meanwhile in the isotropic phase the spectral structure collapses in a single line. This indicates that in the nematic phases the water reorientations are not enough to average the deuterons quadrupolar Hamiltonian. On the other hand, fast isotropic water reorientations reduce the quadrupolar interactions in the isotropic phase.

  2. Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Sangiovanni, D. G.; Hellman, O.; Alling, B.; Abrikosov, I. A.

    2016-03-01

    We revisit the color-diffusion algorithm [Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012), 10.1103/PhysRevLett.108.095901] in non equilibrium ab initio molecular dynamics (NE-AIMD) and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored atom) is accelerated toward the neighboring defect site by an external constant force F. Considering bcc molybdenum between 1000 and 2800 K as a model system, NE-AIMD results show that the colored-atom jump rate kNE increases exponentially with the force intensity F , up to F values far beyond the linear-fitting regime employed previously. Using a simple model, we derive an analytical expression which reproduces the observed kNE(F ) dependence on F . Equilibrium rates extrapolated by NE-AIMD results are in excellent agreement with those of unconstrained dynamics. The gain in computational efficiency achieved with our approach increases rapidly with decreasing temperatures and reaches a factor of 4 orders of magnitude at the lowest temperature considered in the present study.

  3. 1H and 2H NMR spin-lattice relaxation probing water: PEG molecular dynamics in solution.

    PubMed

    Clop, Eduardo M; Perillo, María A; Chattah, Ana K

    2012-10-04

    Nuclear magnetic resonance spin-lattice relaxation times (T(1)) measurements were performed in aqueous solutions of poly(ethylene glycol) (PEG) of 6000 Da molecular mass to study the dynamical relation between PEG and water molecules at different solute concentrations. (1)H-T(1) experiments were carried on at a low magnetic field in the time domain (20 MHz) and at a high field (400 MHz) to obtain spectral resolution. Two contributing components were identified in each proton system, PEG and water, presenting values of T(1) with very different orders of magnitude. The approximate matching between the shorter (1)H-T(1) values associated with water and PEG has lead us to conclude that there exists a network of interactions (hydrogen bonds) between the solute and the solvent, which results in the presence of an ordered and dehydrated structure of PEG folded or self-assembled in equilibrium with a more flexible monomer structure. Dynamic light scattering results were consistent with the formation of PEG aggregates, showing a mean size between 40 and 100 nm.

  4. Lattice-site-specific spin dynamics in double perovskite Sr2CoOsO6.

    PubMed

    Yan, Binghai; Paul, Avijit Kumar; Kanungo, Sudipta; Reehuis, Manfred; Hoser, Andreas; Többens, Daniel M; Schnelle, Walter; Williams, Robert C; Lancaster, Tom; Xiao, Fan; Möller, Johannes S; Blundell, Stephen J; Hayes, William; Felser, Claudia; Jansen, Martin

    2014-04-11

    Magnetic properties and spin dynamics have been studied for the structurally ordered double perovskite Sr2CoOsO6. Neutron diffraction, muon-spin relaxation, and ac-susceptibility measurements reveal two antiferromagnetic (AFM) phases on cooling from room temperature down to 2 K. In the first AFM phase, with transition temperature TN1=108  K, cobalt (3d7, S=3/2) and osmium (5d2, S=1) moments fluctuate dynamically, while their average effective moments undergo long-range order. In the second AFM phase below TN2=67  K, cobalt moments first become frozen and induce a noncollinear spin-canted AFM state, while dynamically fluctuating osmium moments are later frozen into a randomly canted state at T≈5  K. Ab initio calculations indicate that the effective exchange coupling between cobalt and osmium sites is rather weak, so that cobalt and osmium sublattices exhibit different ground states and spin dynamics, making Sr2CoOsO6 distinct from previously reported double-perovskite compounds.

  5. Quantum walks and wavepacket dynamics on a lattice with twisted photons

    PubMed Central

    Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W.; Marrucci, Lorenzo

    2015-01-01

    The “quantum walk” has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations. PMID:26601157

  6. Generation and detection of squeezed phonons in lattice dynamics by ultrafast optical excitations

    NASA Astrophysics Data System (ADS)

    Benatti, Fabio; Esposito, Martina; Fausti, Daniele; Floreanini, Roberto; Titimbo, Kelvin; Zimmermann, Klaus

    2017-02-01

    We propose a fully quantum treatment for pump and probe experiments applied to the study of phonon excitations in solids. To describe the interaction between photons and phonons, a single effective hamiltonian is used that is able to model both the excitation induced by pump laser pulses and the subsequent measuring process through probe pulses. As the photoexcited phonons interact with their surroundings, mainly electrons and impurities in the target material, they cannot be considered isolated: their dynamics needs to be described by a master equation that takes into account the dissipative and noisy effects due to the presence of the environment. In this formalism, the quantum dynamics of pump excited phonons can be analyzed through suitable probe photon observables; in particular, a clear signature of squeezed phonons can be obtained by looking simultaneously at the behavior of the scattered probe mean photon number and its variance.

  7. Quantum Algorithms for Computational Physics: Volume 3 of Lattice Gas Dynamics

    DTIC Science & Technology

    2007-01-03

    spacetime -dependent quantity, proportional to the probability of particle occupation, the modulus squared of the wave function. The numerical solution...Chapter 4 The Dirac equation 4.1 Introduction Finding a simple rule to represent the spacetime quantum mechanical dynamics of a system of Dirac particles...Ising spin system with nearest-neighbor spin-spin interaction [Jacobson and Schulman, 1984]. The 1+1 dimensional chessboard is a square spacetime lat

  8. Quantum Lattice Representation of Dark Solitons

    DTIC Science & Technology

    2004-01-01

    Gross - Pitaevskii equation, which for a highly anisotropic (cigar-shaped) magnetic trap reduces to a one-dimensional (ID) cubic NLS, in an external...solitons Vector dark-bright solitons Nonlinear Schrodinger equation Gross - Pitaevskii equation Quantum lattice representation 16. SECURITY CLASSIFICATION...condensate (BEC) is described by the Gross - Pitaevskii equation, which for a highly anisotropic (cigar-shaped) magnetic trap reduces to a one

  9. Simple model for plastic dynamics of a disordered flux-line lattice

    NASA Astrophysics Data System (ADS)

    Bassler, Kevin E.; Paczuski, Maya; Altshuler, Ernesto

    2001-12-01

    We use a coarse-grained model of superconducting vortices driven through a random pinning potential to study the nonlinear current-voltage (I-V) characteristics of flux flow in type-II superconductors with pinning. In experiments, the I-V relation measures flux flow down a flux density gradient. The work presented here treats this key feature explicitly. As the vortex repulsion weakens, the vortex pile maintains a globally steeper slope, corresponding to a larger critical current, for the same pinning potential. In addition, the magnitude of the peak in the differential resistance falls as the resistance peak shifts to higher currents. The model also exhibits so-called ``I-V fingerprints'' and crossover to Ohmic (linear) behavior at high currents. Thus, many of the experimentally observed characteristics associated with the plastic flow of soft flux-line systems are reproduced in numerical simulations of the zero-temperature model. This model describes a two-dimensional slice of the flux-line system at the scale of the London length (λ). It does not include any degrees of freedom at scales much smaller than λ, which are required to specify the degree of disorder in a flux-line lattice. Instead, the nonlinear transport behaviors are related to the self-organized, large-scale morphologies of the vortex river flow down the slope of the vortex pile. These morphologies include isolated filamentary channels, which can merge at higher flow rates to make a braided river and eventually give uniform flow at even higher flow rates. The filamentary structure is associated with an I-V characteristic that has concave, or positive, curvature. The braided river is associated with the peak in the differential resistance, where the curvature of the I-V relation changes to convex. The transition to Ohmic behavior comes about as the braided river floods when it cannot absorb a higher level of flow. We propose that these self-organized morphologies of flux flow down a flux gradient

  10. Coupled Vortex-Lattice Flight Dynamic Model with Aeroelastic Finite-Element Model of Flexible Wing Transport Aircraft with Variable Camber Continuous Trailing Edge Flap for Drag Reduction

    NASA Technical Reports Server (NTRS)

    Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh

    2013-01-01

    This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.

  11. Dynamics of exciton-polaritons in discrete lattices under incoherent localized pumping

    NASA Astrophysics Data System (ADS)

    Yulin, A. V.; Chestnov, I. Yu.; Ma, X.; Schumacher, S.; Peschel, U.; Egorov, O. A.

    2016-08-01

    The paper deals with the spontaneous coherence building up between exciton-polaritons trapped in an array of deep potential wells in the presence of an incoherent pump. A theoretical approach based on a standard tight-binding mean-field approximation is used to reduce the continuous periodic problem to a discrete model. The typical dynamics of the nonlinear exciton-polariton system for the cases of spatially uniform and for localized pumps are discussed. Special attention is paid to the "staggered" coherent steady states with π jumps in the phases between neighboring sites and to "uniform" states with a smooth phase distribution. It is shown that, apart from the states with a single frequency, mixed states with spectra with several harmonics can form in the system. The selection mechanism that controls the type of steady state growing from a weak noise is studied. It is found that in the case of localized pumps the decaying tails of the solutions play a crucial role in the dynamics of the polaritons. The applicability of the obtained theoretical results for a qualitative explanation of the complex phenomena observed in recent experiments is discussed.

  12. Dynamic mean field theory for lattice gas models of fluid mixtures confined in mesoporous materials.

    PubMed

    Edison, J R; Monson, P A

    2013-11-12

    We present the extension of dynamic mean field theory (DMFT) for fluids in porous materials (Monson, P. A. J. Chem. Phys. 2008, 128, 084701) to the case of mixtures. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable equilibrium states for fluids in pores after a change in the bulk pressure or composition. It is especially useful for studying systems where there are capillary condensation or evaporation transitions. Nucleation processes associated with these transitions are emergent features of the theory and can be visualized via the time dependence of the density distribution and composition distribution in the system. For mixtures an important component of the dynamics is relaxation of the composition distribution in the system, especially in the neighborhood of vapor-liquid interfaces. We consider two different types of mixtures, modeling hydrocarbon adsorption in carbon-like slit pores. We first present results on bulk phase equilibria of the mixtures and then the equilibrium (stable/metastable) behavior of these mixtures in a finite slit pore and an inkbottle pore. We then use DMFT to describe the evolution of the density and composition in the pore in the approach to equilibrium after changing the state of the bulk fluid via composition or pressure changes.

  13. Optimization of dynamic aperture for hadron lattices in eRHIC

    SciTech Connect

    Jing, Yichao; Litvinenko, Vladimir; Trbojevic, Dejan

    2015-05-03

    The potential upgrade of the Relativistic Heavy Ion Collider (RHIC) to an electron ion collider (eRHIC) involves numerous extensive changes to the existing collider complex. The expected very high luminosity is planned to be achieved at eRHIC with the help of squeezing the beta function of the hadron ring at the IP to a few cm, causing a large rise of the natural chromaticities and thus bringing with it challenges for the beam long term stability (Dynamic aperture). We present our effort to expand the DA by carefully tuning the nonlinear magnets thus controlling the size of the footprints in tune space and all lower order resonance driving terms. We show a reasonably large DA through particle tracking over millions of turns of beam revolution.

  14. Lattice dynamics and electronic structure of cobalt-titanium spinel Co2TiO4

    NASA Astrophysics Data System (ADS)

    Prosnikov, M. A.; Molchanova, A. D.; Dubrovin, R. M.; Boldyrev, K. N.; Smirnov, A. N.; Davydov, V. Yu.; Balbashov, A. M.; Popova, M. N.; Pisarev, R. V.

    2016-12-01

    The results are presented on phonon excitations and the electronic structure of Co2TiO4 inverse spinel in which magnetically ordered cobalt ions Co2+ (3 d 7) are in equal amounts in tetrahedral and octahedral sublattices below T C = 56 K. Single crystals are studied using optical reflection and absorption in a wide spectral range, Raman scattering, and dielectric spectroscopy methods. The dynamics of infrared and Raman-active phonons are studied, and the features associated with disordering in tetrahedral sites are detected. The d-d electronic transitions recorded in the regions of 3800 and 6300 cm-1 confirm the coordination features of Co2+ ions. An increase in the permittivity in the temperature region below 130 K is detected.

  15. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations.

    PubMed

    Varnik, F; Gross, M; Moradi, N; Zikos, G; Uhlmann, P; Müller-Buschbaum, P; Magerl, D; Raabe, D; Steinbach, I; Stamm, M

    2011-05-11

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  16. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Varnik, F.; Gross, M.; Moradi, N.; Zikos, G.; Uhlmann, P.; Müller-Buschbaum, P.; Magerl, D.; Raabe, D.; Steinbach, I.; Stamm, M.

    2011-05-01

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  17. Evolution of lattice dynamics in ferroelectric hexagonal REInO3 (RE = Ho, Dy, Tb, Gd, Eu, Sm) perovskites

    NASA Astrophysics Data System (ADS)

    Paul, Barnita; Chatterjee, Swastika; Gop, Sumana; Roy, Anushree; Grover, Vinita; Shukla, Rakesh; Tyagi, A. K.

    2016-07-01

    Rare-earth indates emerge as one of the efficient geometric ferroelectric materials, in which the spontaneous polarization can be tuned by varying their crystal structure along the 4f rare-earth series. We report a systematic study of structural changes in hexagonal REInO3 perovskite (RE = Ho3+, Dy3+, Tb3+, Gd3+, Eu3+, Sm3+) and YInO3 of P63 cm space group by powder x-ray diffraction (XRD) and Raman scattering measurements. The crystal structure of these materials could be investigated by the Rietveld refinement of their XRD patterns. We have calculated density of states of phonons using density functional theory and examined the atomic displacements corresponding to observed Raman modes. The evolution of lattice dynamics of REInO3 has been probed by correlating various Raman modes with the structural distortion of the unit cell and the characteristics of the rare-earth ions. We report the appearance of the coupled mode in the phonon spectra. We have estimated spontaneous polarization from the structural distortion in this system and shown that it can be modulated by varying RE3+ ions in REInO3. We also report the appearance of a ferroelectric soft Raman mode, a unique characteristic of these materials.

  18. Electronic structure, lattice dynamics, and magnetoelectric properties of double perovskite La2CuTiO6

    NASA Astrophysics Data System (ADS)

    Zinenko, V. I.; Pavlovskii, M. S.; Shinkorenko, A. S.

    2016-11-01

    The results of ab initio calculations of the electronic structure, vibrational properties, and the magnetoelectric effect in the La2CuTiO6 crystal with double perovskite structure are presented. The lattice dynamics calculation shows the presence of unstable modes in the phonon spectrum of the high-symmetry cubic phase with space group Fmoverline 3 m. Condensation of two most unstable modes belonging to the center and the boundary point X of the Brillouin zone leads to the formation of a nonpolar stable phase with space group P21/ n. The calculation taking into account spin polarization shows that the magnetic ground state is E*-type antiferromagnetic with doubled magnetic cell and with the two spin-up and two spin-down configuration of magnetic moments of copper ions along the [010] crystallographic direction. Such ordering of magnetic moments leads to polar space group and polarization formation. The polarization magnitude is estimated as 71 μC/m2.

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

    NASA Astrophysics Data System (ADS)

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

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

  20. Lattice dynamics, electronic structure, and optical properties of LiBeSb: A hexagonal ABC-type hyperferroelectrics

    NASA Astrophysics Data System (ADS)

    Dai, Jian-Qing; Zhu, Jian-Hui; Xu, Jie-Wang

    2016-07-01

    The recently discovered hexagonal ABC-type hyperferroelectrics, in which the polarization persists in the presence of the depolarization filed, exhibit a variety of intriguing and potentially useful properties [Garrity et al., Phys. Rev. Lett. 112, 127601 (2014)]. For the existing prototype of LiBeSb, we present detailed first-principles calculations concerning the lattice dynamics, electronic structure, and optical properties. An unstable longitudinal optic mode in the high-symmetry structure and a large polarization of 0.5 C/m2 in the polar phase are reported, including the remarkable dependence of Born effective charges on structural distortion. Using the HSE06 hybrid functional, we predict that LiBeSb has a small band-gap of 1.5 eV and shows dominant asymmetric covalent bonding character. Importantly, we find that there are remarkable absorptions in the whole visible spectrum. These features, combined with the enhanced carrier mobility, make LiBeSb as well as the whole family of hexagonal ABC-type hyperferroelectrics as promising candidates for ferroelectric photovoltaic materials with large bulk photovoltaic effect in the visible spectrum.