Science.gov

Sample records for dynamical anisotropic lattices

  1. Anisotropic lattice models of electrolytes

    NASA Astrophysics Data System (ADS)

    Kobelev, Vladimir; Kolomeisky, Anatoly B.

    2002-11-01

    Systems of charged particles on anisotropic three-dimensional lattices are investigated theoretically using Debye-Huckel theory. It is found that the thermodynamics of these systems strongly depends on the degree of anisotropy. For weakly anisotropic simple cubic lattices, the results indicate the existence of order-disorder phase transitions and a tricritical point, while the possibility of low-density gas-liquid coexistence is suppressed. For strongly anisotropic lattices this picture changes dramatically: The low-density gas-liquid phase separation reappears and the phase diagram exhibits critical, tricritical, and triple points. For body-centered lattices, the low-density gas-liquid phase coexistence is suppressed for all degrees of anisotropy. These results show that the effect of anisotropy in lattice models of electrolytes amounts to reduction of spatial dimensionality.

  2. 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.

  3. 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.

  4. 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.

  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. 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.

  8. 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.

  9. Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations

    NASA Astrophysics Data System (ADS)

    Kundin, Julia; Ajmal Choudhary, Muhammad

    2017-07-01

    In this article, we present the recent advances in the development of the anisotropic phase-field crystal (APFC) model. These advances are important in basic researches for multiferroic and thermoelectric materials with anisotropic crystal lattices and in thin-film applications. We start by providing a general description of the model derived in our previous studies based on the crystal symmetry and the microscopic dynamical density functional theory for anisotropic interactions and show that there exist only two possible degrees of freedom for the anisotropic lattices which are described by two independent parameters. New findings concerning the applications of the APFC model for the estimation of the elastic modules of anisotropic systems including sheared and stretched lattices as well as for the investigation of the heterogeneous thin film growth are described. The simulation results demonstrate the strong dependency of the misfit dislocation formation during the film growth on the anisotropy and reveal the asymmetric behavior in the cases of positive and negative misfits. We also present the development of the amplitude representation for the full APFC model of two orientation variants and show the relationship between the wave vectors and the base angles of the anisotropic lattices.

  10. Mott transition and magnetism on the anisotropic triangular lattice

    NASA Astrophysics Data System (ADS)

    Acheche, S.; Reymbaut, A.; Charlebois, M.; Sénéchal, D.; Tremblay, A.-M. S.

    2016-12-01

    Spin-liquid behavior was recently suggested experimentally in the moderately one-dimensional organic compound κ -H3 (Cat-EDT-TTF)2. This compound can be modeled by the one-band Hubbard model on the anisotropic triangular lattice with t'/t ≃1.5 , where t' is the minority hopping. It thus becomes important to extend previous studies, that were performed in the range 0 ≤t'/t ≤1.2 , to find out whether there is a regime where Mott insulating behavior can be found without long-range magnetic order. To this end, we study the above model in the range 1.2 ≤t'/t ≤2 using cluster dynamical mean-field theory (CDMFT). We argue that it is important to choose a symmetry-preserving cluster rather than a quasi-one-dimensional cluster. We find that, upon increasing t'/t beyond t'/t ≈1.3 , the Mott transition at zero temperature is replaced by a first-order transition separating a metallic state from a collinear magnetic insulating state excluding the possibility to find a quantum spin liquid for the physically relevant value t'/t ≃1.5 . The phase diagram obtained in this study can provide a working basis for moderately one-dimensional compounds on the anisotropic triangular lattice.

  11. 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.

  12. 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).

  13. Lattice Boltzmann Stokesian dynamics.

    PubMed

    Ding, E J

    2015-11-01

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

  14. 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.

  15. 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.

  16. 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.

  17. Lattice dynamics of coesite.

    PubMed

    Wehinger, Björn; Bosak, Alexeï; Chumakov, Aleksandr; Mirone, Alessandro; Winkler, Björn; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Brazhkin, Vadim; Dyuzheva, Tatiana; Krisch, Michael

    2013-07-10

    The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and ab initio lattice dynamics calculations. The combined technique gives access to the full lattice dynamics in the harmonic description and thus eventually provides detailed information on the elastic properties, the stability and metastability of crystalline systems. The experimentally validated calculation was used for the investigation of the eigenvectors, mode character and their contribution to the density of vibrational states. High-symmetry sections of the reciprocal space distribution of diffuse scattering and inelastic x-ray scattering spectra as well as the density of vibrational states and the dispersion relation are reported and compared to the calculation. A critical point at the zone boundary is found to contribute strongly to the main peak of the low-energy part in the density of vibrational states. Comparison with the most abundant SiO2 polymorph--α-quartz--reveals similarities and distinct differences in the low-energy vibrational properties.

  18. 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.

  19. Dynamics of lattice kinks

    NASA Astrophysics Data System (ADS)

    Kevrekidis, P. G.; Weinstein, M. I.

    2000-08-01

    We consider a class of Hamiltonian nonlinear wave equations governing a field defined on a spatially discrete one-dimensional lattice, with discreteness parameter, d= h-1, where h>0 is the lattice spacing. The specific cases we consider in detail are the discrete sine-Gordon (SG) and discrete φ4 models. For finite d and in the continuum limit ( d→∞) these equations have static kink-like (heteroclinic) states which are stable. In contrast to the continuum case, due to the breaking of Lorentz invariance, discrete kinks cannot be “Lorentz boosted” to obtain traveling discrete kinks. Peyrard and Kruskal pioneered the study of how a kink, initially propagating in the lattice, dynamically adjusts in the absence of an available family of traveling kinks. We study in detail the final stages of the discrete kink’s evolution during which it is pinned to a specified lattice site (equilibrium position in the Peierls-Nabarro barrier). We find the following: For d sufficiently large (sufficiently small lattice spacing), the state of the system approaches an asymptotically stable ground state static kink (centered between lattice sites). For d sufficiently small, d< d*, the static kink bifurcates to one or more time-periodic states. For the discrete φ4 we have wobbling kinks which have the same spatial symmetry as the static kink as well as “ g-wobblers” and “ e-wobblers”, which have different spatial symmetry. In the discrete SG case, the “ e-wobbler” has the spatial symmetry of the kink, whereas the “ g-wobbler” has the opposite one. These time-periodic states may be regarded as a class of discrete breather/topological defect states; they are spatially localized and time-periodic oscillations mounted on a static kink background. The large time limit of solutions with initial data near a kink is marked by damped oscillation about one of these two types of asymptotic states. In case (1) we compute the characteristics of the damped oscillation

  20. 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.

  1. Raman scattering in an anisotropic triangular spin lattice system

    NASA Astrophysics Data System (ADS)

    Kishida, Hideo; Nakamura, Yuto; Mizukoshi, Kazushi; Yoshida, Yukihiro; Saito, Gunzi

    Spin-disordered quantum phases in an anisotropic triangular spin lattice system, κ-(BEDT-TTF)2B(CN)4, were recently reported. In this compound, the ratio of the two transfer integrals, t' / t , reaches 1.44 at 298 K and 1.80 at 100 K. Its optical conductivity in the infrared region is anisotropic. The temperature dependence of the optical anisotropy correlates with that of t' / t . From the experimentally evaluated optical anisotropy, we expect that the values of t' / t are larger than 1.80 in the lower temperature region. For this compound, we observe the polarization-dependent broad Raman scattering signals below 600 cm-1 at 10 K. In such a wavenumber region, we have observed the magnetic Raman signals in triangular spin lattice systems such as κ-(BEDT-TTF)2X and β'-type Pd(dmit)2 salts. By comparison with them, we discuss the origin of the Raman signals observed for κ-(BEDT-TTF)2B(CN)4.

  2. Dynamics of Lattice Kinks

    NASA Astrophysics Data System (ADS)

    Kevrekidis, P. G.; Weinstein, M. I.

    2000-03-01

    In this paper we consider two models of soliton dynamics (the sine Gordon and the \\phi^4 equations) on a 1-dimensional lattice. We are interested in particular in the behavior of their kink-like solutions inside the Peierls- Nabarro barrier and its variation as a function of the discreteness parameter. We find explicitly the asymptotic states of the system for any value of the discreteness parameter and the rates of decay of the initial data to these asymptotic states. We show that genuinely periodic solutions are possible and we identify the regimes of the discreteness parameter for which they are expected to persist. We also prove that quasiperiodic solutions cannot exist. Our results are verified by numerical simulations.

  3. Spin 3/2 pentaquarks in anisotropic lattice QCD

    SciTech Connect

    Ishii, N.; Oka, M.; Doi, T.; Nemoto, Y.; Suganuma, H.

    2005-10-01

    High-precision mass measurements of a pentaquark (5Q) {theta}{sup +} in the J{sup P}=3/2{sup {+-}} channels are performed in anisotropic quenched lattice QCD. A large number of gauge configurations (N{sub conf}=1000) are prepared for the standard Wilson gauge action at {beta}=5.75 and the O(a) improved Wilson (clover) quark action is employed for {kappa}=0.1210(0.0010)0.1240 on a 12{sup 3}x96 lattice with the renormalized anisotropy as a{sub s}/a{sub t}=4. The Rarita-Schwinger formalism is adopted for interpolating fields. We examine several interpolating fields with isospin I=0, such as (a) the NK*-type, (b) the color-twisted NK*-type, and (c) the diquark-type operators. After chiral extrapolation, we obtain massive states, m{sub 5Q}{approx_equal}2.1-2.2 GeV in J{sup P}=3/2{sup -}, and m{sub 5Q}=2.4-2.6 GeV in J{sup P}=3/2{sup +}. Analyses using the hybrid boundary condition method are performed to determine whether these states are compact 5Q resonances or two-hadron scattering states. No compact 5Q resonance state is found below 2.1 GeV.

  4. 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.

  5. Field-Induced Transitions in Anisotropic Kondo Lattice — Application to CeT2Al10 —

    NASA Astrophysics Data System (ADS)

    Kikuchi, Taku; Hoshino, Shintaro; Shibata, Naokazu; Kuramoto, Yoshio

    2017-09-01

    The magnetic properties of an anisotropic Kondo lattice are investigated under a magnetic field using dynamical mean field theory and the continuous-time quantum Monte Carlo method. The magnetic phase diagram is determined from the temperature dependence of both uniform and staggered magnetizations in magnetic fields. We find a spin-flop transition inside the antiferromagnetic (AF) phase, whose transition field increases with increasing Kondo coupling while the AF transition temperature decreases. These results cannot be described by a simple spin Hamiltonian and are consistent with the experimental results of the field-induced transition observed in CeT2Al10 (T = Ru, Os). The anisotropic susceptibilities of CeT2Al10 are reproduced in the whole temperature range by incorporating the effects of the crystalline electric field (CEF) in the anisotropic Kondo lattice. We also propose a possible explanation for the difference in anisotropies between the magnetic susceptibility and AF moments observed in experiments.

  6. 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.

  7. 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.).

  8. Dynamic Smagorinsky model on anisotropic grids

    NASA Technical Reports Server (NTRS)

    Scotti, A.; Meneveau, C.; Fatica, M.

    1996-01-01

    Large Eddy Simulation (LES) of complex-geometry flows often involves highly anisotropic meshes. To examine the performance of the dynamic Smagorinsky model in a controlled fashion on such grids, simulations of forced isotropic turbulence are performed using highly anisotropic discretizations. The resulting model coefficients are compared with a theoretical prediction (Scotti et al., 1993). Two extreme cases are considered: pancake-like grids, for which two directions are poorly resolved compared to the third, and pencil-like grids, where one direction is poorly resolved when compared to the other two. For pancake-like grids the dynamic model yields the results expected from the theory (increasing coefficient with increasing aspect ratio), whereas for pencil-like grids the dynamic model does not agree with the theoretical prediction (with detrimental effects only on smallest resolved scales). A possible explanation of the departure is attempted, and it is shown that the problem may be circumvented by using an isotropic test-filter at larger scales. Overall, all models considered give good large-scale results, confirming the general robustness of the dynamic and eddy-viscosity models. But in all cases, the predictions were poor for scales smaller than that of the worst resolved direction.

  9. 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

  10. 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.

  11. Parameter Tuning of Three-Flavor Dynamical Anisotropic Clover Action

    SciTech Connect

    Huey-Wen Lin; Robert G. Edwards; Balint Joo

    2007-08-04

    In this work, we perform parameter tuning with dynamical anisotropic clover lattices using the Schr\\"odinger functional and stout-smearing in the fermion field. We find that $\\xi_R/\\xi_0$ is relatively close to 1 in our parameter search, which allows us to fix $\\xi_0$ in our runs. We proposed to determine the gauge and fermion anisotropy in a Schr\\"odinger-background small box using Wilson loop ratios and PCAC masses. We demonstrate that these ideas are equivalent to but more efficient than the conventional meson dispersion approach. The spatial and temporal clover coefficients are fixed to the tree-level tadpole-improved clover values, and we demonstrate that they satisfy the nonperturbative condition determined by Schr\\"odinger functional method.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

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

    SciTech Connect

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

    2009-03-23

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

  17. Universal dynamical phase diagram of lattice spin models and strongly correlated ultracold atoms in optical lattices

    NASA Astrophysics Data System (ADS)

    Demler, E. A.; Maltsev, A. Ya; Prokofiev, A. O.

    2017-06-01

    We study semiclassical dynamics of anisotropic Heisenberg models in two and three dimensions. Such models describe lattice spin systems and hard core bosons in optical lattices. We solve numerically Landau-Lifshitz type equations on a lattice and show that in the phase diagram of magnetization and interaction anisotropy, one can identify several distinct regimes of dynamics. These regions can be distinguished based on the character of one dimensional solitonic excitations, and stability of such solitons to transverse modulation. Small amplitude and long wavelength perturbations can be analyzed analytically using mapping of non-linear hydrodynamic equations to KdV type equations. Numerically we find that properties of solitons and dynamics in general remain similar to our analytical results even for large amplitude and short distance inhomogeneities, which allows us to obtain a universal dynamical phase diagram. As a concrete example we study dynamical evolution of the system starting from a state with magnetization step and show that formation of oscillatory regions and their stability to transverse modulation can be understood from the properties of solitons. In regimes unstable to transverse modulation we observe formation of lump type solutions with modulation in all directions. We discuss implications of our results for experiments with ultracold atoms.

  18. Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene

    NASA Astrophysics Data System (ADS)

    George, Janine; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard

    2017-08-01

    Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry, and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice dynamics in combination with first-principles theory. Here, we study four very different molecular crystals, namely, urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene, by first-principles theory to assess the quality of ADPs calculated in the quasi-harmonic approximation. In addition, we predict both the thermal expansion and thermal motion within the quasi-harmonic approximation and compare the predictions with the experimental data. Very reliable ADPs are calculated within the quasi-harmonic approximation for all four cases up to at least 200 K, and they turn out to be in better agreement with the experiment than those calculated within the harmonic approximation. In one particular case, ADPs can even reliably be predicted up to room temperature. Our results also hint at the importance of normal-mode anharmonicity in the calculation of ADPs.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. 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.

  5. Simulation study of anisotropic random sequential adsorption of extended objects on a triangular lattice.

    PubMed

    Budinski-Petković, Lj; Lončarević, I; Jakšić, Z M; Vrhovac, S B; Svrakić, N M

    2011-11-01

    The properties of the anisotropic random sequential adsorption (RSA) of objects of various shapes on a two-dimensional triangular lattice are studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding lattice steps, whereby the first step determines the orientation of the object. Anisotropy is introduced by positing unequal probabilities for orientation of depositing objects along different directions of the lattice. This probability is equal p or (1-p)/2, depending on whether the randomly chosen orientation is horizontal or not, respectively. Approach of the coverage θ(t) to the jamming limit θ(jam) is found to be exponential θ(jam)-θ(t)is proportional to exp(-t/σ), for all probabilities p. It was shown that the relaxation time σ increases with the degree of anisotropy in the case of elongated and asymmetrical shapes. However, for rounded and symmetrical shapes, values of σ and θ(jam) are not affected by the presence of anisotropy. We finally analyze the properties of the anisotropic RSA of polydisperse mixtures of k-mers. Strong dependencies of the parameter σ and the jamming coverage θ(jam) on the degree of anisotropy are obtained. It is found that anisotropic constraints lead to the increased contribution of the longer k-mers in the total coverage fraction of the mixture.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

  8. 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.

  9. Vortex clusters and multiquanta flux lattices in thin films of anisotropic superconductors

    NASA Astrophysics Data System (ADS)

    Samokhvalov, A. V.; Savinov, D. A.; Mel'Nikov, A. S.; Buzdin, A. I.

    2010-09-01

    The distinctive features of equilibrium vortex structures in thin films of anisotropic superconductors in tilted magnetic fields are studied for the limits of moderate and strong anisotropy. The energetically favorable shape of isolated vortex lines is found in the framework of two particular models describing these limiting cases: London theory with an anisotropic mass tensor and London-type model for a stack of Josephson-decoupled superconducting layers. The increase in the field tilting is shown to result in qualitative changes in the vortex-vortex interaction potential: the balance between long-range attractive and repulsive forces occurs to be responsible for a formation of a minimum of the interaction potential vs the intervortex distance. This minimum appears to exist only for a certain restricted range of the vortex tilting angles which shrinks with the decrease in the system anisotropy parameter. Tilted vortices with such unusual interaction potential form clusters with the size depending on the field tilting angle and film thickness or/and can arrange into multiquanta flux lattice. The magnetic flux through the unit cells of the corresponding flux line lattices equals to an integer number M of flux quanta. Thus, the increase in the field tilting should be accompanied by the series of the phase transitions between the vortex lattices with different M .

  10. 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.

  11. 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.

  12. 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 .

  13. 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.

  14. 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.

  15. Anisotropic Heisenberg model on hierarchical lattices with aperiodic interactions: a renormalization-group approach.

    PubMed

    Branco, N S; de Sousa, J Ricardo; Ghosh, Angsula

    2008-03-01

    Using a real-space renormalization-group approximation, we study the anisotropic quantum Heisenberg model on hierarchical lattices, with interactions following aperiodic sequences. Three different sequences are considered, with relevant and irrelevant fluctuations, according to the Luck-Harris criterion. The phase diagram is discussed as a function of the anisotropy parameter Delta (such that Delta=0 and 1 correspond to the isotropic Heisenberg and Ising models, respectively). We find three different types of phase diagrams, with general characteristics: the isotropic Heisenberg plane is always an invariant one (as expected by symmetry arguments) and the critical behavior of the anisotropic Heisenberg model is governed by fixed points on the Ising-model plane. Our results for the isotropic Heisenberg model show that the relevance or irrelevance of aperiodic models, when compared to their uniform counterpart, is as predicted by the Harris-Luck criterion. A low-temperature renormalization-group procedure was applied to the classical isotropic Heisenberg model in two-dimensional hierarchical lattices: the relevance criterion is obtained, again in accordance with the Harris-Luck criterion.

  16. 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

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  19. 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).

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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}

  11. 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

  12. Dynamical Defects in Rotating Magnetic Skyrmion Lattices

    NASA Astrophysics Data System (ADS)

    Pöllath, S.; Wild, J.; Heinen, L.; Meier, T. N. G.; Kronseder, M.; Tutsch, L.; Bauer, A.; Berger, H.; Pfleiderer, C.; Zweck, J.; Rosch, A.; Back, C. H.

    2017-05-01

    The chiral magnet Cu2 OSeO3 hosts a Skyrmion lattice that may be equivalently described as a superposition of plane waves or a lattice of particlelike topological objects. A thermal gradient may break up the Skyrmion lattice and induce rotating domains, raising the question of which of these scenarios better describes the violent dynamics at the domain boundaries. Here, we show that in an inhomogeneous temperature gradient caused by illumination in a Lorentz transmission electron microscope different parts of the Skyrmion lattice can be set into motion with different angular velocities. Tracking the time dependence, we show that the constant rearrangement of domain walls is governed by dynamic 5-7 defects arranging into lines. An analysis of the associated defect density is described by Frank's equation and agrees well with classical 2D Monte Carlo simulations. Fluctuations of boundaries show a surgelike rearrangement of Skyrmion clusters driven by defect rearrangement consistent with simulations treating Skyrmions as point particles. Our findings underline the particle character of the Skyrmion.

  13. 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) .

  14. 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.

  15. Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric

    NASA Astrophysics Data System (ADS)

    Takenaka, Hiroyuki; Grinberg, Ilya; Rappe, Andrew M.

    2013-04-01

    Relaxor ferroelectrics have been a focus of intense attention due to their anomalous properties, and understanding the structure and dynamics of relaxors has been one of the long-standing challenges in solid-state physics. We investigate the local structure and dynamics in 75%PbMg1/3Nb2/3O3-25%PbTiO3 using molecular dynamics simulations and the dynamic pair distribution function technique. We show that relaxor transitions can be described by local order parameters. The relaxor phase is characterized by the presence of highly anisotropic correlations between the local cation displacements that resemble the hydrogen bond network in water. This contradicts the current model of polar nanoregion inside a nonpolar matrix. We therefore suggest a new model of a homogeneous random network of anisotropically coupled dipoles.

  16. 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

  17. 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.

  18. 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.

  19. Spatial-Temporal Imaging of Anisotropic Photocarrier Dynamics in Black Phosphorus

    NASA Astrophysics Data System (ADS)

    Liao, Bolin; Zhao, Huan; Najafi, Ebrahim; Yan, Xiaodong; Tian, He; Tice, Jesse; Minnich, Austin J.; Wang, Han; Zewail, Ahmed H.

    2017-06-01

    As an emerging single elemental layered material with a low symmetry in-plane crystal lattice, black phosphorus (BP) has attracted significant research interest owing to its unique electronic and optoelectronic properties, including its widely tunable bandgap, polarization dependent photoresponse and highly anisotropic in-plane charge transport. Despite extensive study of the steady-state charge transport in BP, there has not been direct characterization and visualization of the hot carriers dynamics in BP immediately after photoexcitation, which is crucial to understanding the performance of BP-based optoelectronic devices. Here we use the newly developed scanning ultrafast electron microscopy (SUEM) to directly visualize the motion of photo-excited hot carriers on the surface of BP in both space and time. We observe highly anisotropic in-plane diffusion of hot holes, with a 15-times higher diffusivity along the armchair (x-) direction than that along the zigzag (y-) direction. Our results provide direct evidence of anisotropic hot carrier transport in BP and demonstrate the capability of SUEM to resolve ultrafast hot carrier dynamics in layered two-dimensional materials.

  20. 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.

  1. 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.

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

    PubMed

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

    2014-05-21

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

  3. 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.

  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. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  17. 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.

  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. 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.

  20. 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.

  1. Imaging Anisotropic Nanoplasma Dynamics in Superfluid Helium Droplets

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  2. 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.

  3. Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics.

    PubMed

    Singh, Baltej; Gupta, Mayanak Kumar; Mishra, Sanjay Kumar; Mittal, Ranjan; Sastry, P U; Rols, Stephane; Chaplot, Samrath Lal

    2017-07-21

    We present structural and dynamical studies of layered vanadium pentaoxide (V2O5). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-V2O5, contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experimental data is carried out using ab initio lattice dynamics calculations. The important role of van der Waals dispersion and Hubbard interactions in the structure and dynamics is revealed through ab initio calculations. The calculated anisotropic thermal expansion behavior agrees well with temperature dependent X-ray diffraction. The mechanism of anisotropic thermal expansion and anisotropic linear compressibility is discussed in terms of calculated anisotropy in the Grüneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V2O5 is used to understand the high pressure and temperature phase diagram of the compound.

  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 matter waves in tailored optical and atomic lattices

    NASA Astrophysics Data System (ADS)

    Reeves, Jeremy; Gadway, Bryce; Krinner, Ludwig; Pertot, Daniel; Vogt, Matthias; Schneble, Dominik

    2012-06-01

    We report experimental results on the dynamics of atomic matter waves in temporally and spatially modulated lattices. In a first experiment, we investigated the effects of disorder on dynamical localization in a periodically-pulsed optical lattice in the framework of a kicked-rotor model. A second experiment explored the interplay between disorder and interactions in the damping of Bloch oscillations in a tilted disordered lattice. In a third experiment, we examined the diffraction of atomic matter waves from 1D ``crystal'' arrays of lattice-trapped atoms with respect to the temporal dynamics of matter-wave scattering. We also demonstrated the use of matter waves to detect forced antiferromagnetic ordering in an atomic spin-mixture.

  10. 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.

  11. 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.

  12. 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

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

    NASA Astrophysics Data System (ADS)

    Heusen, M.; Shalchi, A.

    2016-09-01

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

  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. 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.

  17. 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.

  18. 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.

  19. Pattern formation in a two-dimensional two-species diffusion model with anisotropic nonlinear diffusivities: a lattice approach

    NASA Astrophysics Data System (ADS)

    Tarasevich, Yuri Yu; Laptev, Valeri V.; Burmistrov, Andrei S.; Lebovka, Nikolai I.

    2017-09-01

    Diffusion in a two-species two-dimensional system has been simulated using a lattice approach. Rodlike particles were considered as linear k-mers of two mutually perpendicular orientations (k x - and k y -mers) on a square lattice. These k x - and k y -mers were treated as species of two kinds. A random sequential adsorption model was used to produce an initial homogeneous distribution of k-mers. The concentration of k-mers, p, was varied in the range from 0.1 to the jamming concentration, p j . By means of the Monte Carlo technique, translational diffusion of the k-mers was simulated as a random walk, while rotational diffusion was ignored. We demonstrated that the diffusion coefficients are strongly anisotropic and nonlinearly concentration-dependent. For sufficiently large concentrations (packing densities) and k ≥slant 6 , the system tends toward a well-organized steady state. Boundary conditions predetermine the final state of the system. When periodic boundary conditions are applied along both directions of the square lattice, the system tends to a steady state in the form of diagonal stripes. The formation of stripe domains takes longer time the larger the lattice size, and is observed only for concentrations above a particular critical value. When insulating (zero flux) boundary conditions are applied along both directions of the square lattice, each kind of k-mer tries to completely occupy a half of the lattice divided by a diagonal, e.g. k x -mers locate in the upper left corner, while the k y -mers are situated in the lower right corner (‘yin–yang’ pattern). From time to time, regions built of k x - and k y -mers exchange their locations through irregular patterns. When mixed boundary conditions are used (periodic boundary conditions are applied along one direction whereas insulating boundary conditions are applied along the other one), the system still tends to form the stripes, but they are unstable and change their spatial orientation.

  20. 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

  1. Local structure in anisotropic systems determined by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Komolkin, Andrei V.; Maliniak, Arnold

    In the present communication we describe the investigation of local structure using a new visualization technique. The approach is based on two-dimensional pair correlation functions derived from a molecular dynamics computer simulation. We have used this method to analyse a trajectory produced in a simulation of a nematic liquid crystal of 4-n-pentyl-4'-cyanobiphenyl (5CB) (Komolkin et al., 1994, J. chem. Phys., 101, 4103). The molecule is assumed to have cylindrical symmetry, and the liquid crystalline phase is treated as uniaxial. The pair correlation functions or cylindrical distribution functions (CDFs) are calculated in the molecular (m) and laboratory (l) frames, gm2(z1 2, d1 2) and g12(Z1 2, D1 2). Anisotropic molecular organization in the liquid crystal is reflected in laboratory frame CDFs. The molecular excluded volume is determined and the effect of the fast motion in the alkyl chain is observed. The intramolecular distributions are included in the CDFs and indicate the size of the motional amplitude in the chain. Absence of long range order was confirmed, a feature typical for a nematic liquid crystal.

  2. J1x-J1y-J2 square-lattice anisotropic Heisenberg model

    NASA Astrophysics Data System (ADS)

    Pires, A. S. T.

    2017-08-01

    The spin one Heisenberg model with an easy-plane single-ion anisotropy and spatially anisotropic nearest-neighbor coupling, frustrated by a next-nearest neighbor interaction, is studied at zero temperature using a SU(3) Schwinger boson formalism (sometimes also referred to as flavor wave theory) in a mean field approximation. The local constraint is enforced by introducing a Lagrange multiplier. The enlarged Hilbert space of S = 1 spins lead to a nematic phase that is ubiquitous to S = 1 spins with single ion anisotropy. The phase diagram shows two magnetically ordered phase, separated by a quantum paramagnetic (nematic) phase.

  3. Helical and skyrmion lattice phases in three-dimensional chiral magnets: Effect of anisotropic interactions.

    PubMed

    Chen, J; Cai, W P; Qin, M H; Dong, S; Lu, X B; Gao, X S; Liu, J-M

    2017-08-07

    In this work, we study the magnetic orders of a classical spin model with anisotropic exchanges and Dzyaloshinskii-Moriya interactions in order to understand the uniaxial stress effect in chiral magnets such as MnSi. Variational zero temperature calculations demonstrate that various helical orders can be developed depending on the interaction anisotropy magnitude, consistent with experimental observations at low temperatures. Furthermore, the uniaxial stress induced creation and annihilation of skyrmions can be also qualitatively reproduced in our Monte Carlo simulations. Our work suggests that the interaction anisotropy tuned by applied uniaxial stress may play an essential role in modulating the magnetic orders in strained chiral magnets.

  4. Vortex-pair dynamics in anisotropic bistable media: a kinematic approach.

    PubMed

    Hagberg, Aric; Meron, Ehud

    2003-11-28

    In isotropic bistable media, a vortex pair typically evolves into rotating spiral waves. In an anisotropic system, instead of spiral waves, the vortices can form wave fragments that propagate with a constant speed in a given direction determined by the system's anisotropy. The fragments may propagate invariably, shrink, or expand. We develop a kinematic approach for the study of vortex-pair dynamics in anisotropic bistable media and use it to capture the wave fragment dynamics.

  5. 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

  6. 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).

  7. 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.

  8. 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.

  9. 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.

  10. 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.

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

    PubMed

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

    2004-08-15

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

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Lattice dynamics study of zigzag and armchair carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Charlier, A.; McRae, E.; Charlier, M.-F.; Spire, A.; Forster, S.

    1998-03-01

    We propose a very simple model of lattice dynamics of carbon nanotubes. Using a De Launay model, the atomic force constants and phonon density of states are given as functions of the nanotube radius. Elastic constants, a Young modulus, and Poisson ratio are derived from phonon dispersion curves for a homogeneous deformation.

  18. 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.

  19. 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.

  20. On the coarsening dynamics of a granular lattice gas.

    PubMed

    Opsomer, E; Noirhomme, M; Ludewig, F; Vandewalle, N

    2016-06-01

    We investigated experimentally and theoretically the dynamics of a driven granular gas on a square lattice and discovered two characteristic regimes: Initially, given the dissipative nature of the collisions, particles move erratically through the system and start to gather on selected sites called traps. Later on, the formation of those traps leads to a strong decrease of the grain mobility and slows down dramatically the dynamics of the entire system. We realize detailed measurements linking a trap's stability to the global evolution of the system and propose a model reproducing the entire dynamics of the system. Our work emphasizes the complexity of coarsening dynamics of dilute granular systems.

  1. 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.

  2. 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.

  3. 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.

  4. Raman spectroscopy and lattice-dynamics calculations of mixed layered copper-titanium oxides

    NASA Astrophysics Data System (ADS)

    Abrashev, M. V.; Thomsen, C.; Popov, V. N.; Bozukov, L. N.

    1997-02-01

    We report micro-Raman spectra obtained from R 2Ba 2Ti 2Cu 2O 11 (R = Nd, Gd) and Gd 2CaBa 2Ti 2O 12 ceramic samples. The analysis of the spectra was performed using the similarity between the investigated structures and related layered pure copper and titanium oxides. The assignment of the observed lines to definite atomic vibrations is supported by lattice-dynamics calculations, based on a shell model. The calculated frequencies for the IR-active modes are also presented. We stress that in contrast to Gd 2CaBa 2Ti 2Cu 2O 12, where the ceramics consist of optically anisotropic plate-like microcrystals, in the case of the quadruple perovskites R 2Ba 2Ti 2Cu 2O 11 the microcrystals are isotropic, probably due to the fine twinning, rendering it impossible to obtain polarized Raman spectra along different crystal directions.

  5. 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

  6. 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

  7. 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.

  8. Ultrafast lattice dynamics of single crystal and polycrystalline gold nanofilms☆

    NASA Astrophysics Data System (ADS)

    Hu, Jianbo; Karam, Tony E.; Blake, Geoffrey A.; Zewail, Ahmed H.

    2017-09-01

    Ultrafast electron diffraction is employed to spatiotemporally visualize the lattice dynamics of 11 nm-thick single-crystal and 2 nm-thick polycrystalline gold nanofilms. Surprisingly, the electron-phonon coupling rates derived from two temperature simulations of the data reveal a faster interaction between electrons and the lattice in the case of the single-crystal sample. We interpret this unexpected behavior as arising from quantum confinement of the electrons in the 2 nm-thick gold nanofilm, as supported by absorption spectra, an effect that counteracts the expected increase in the electron scattering off surfaces and grain boundaries in the polycrystalline materials.

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

    NASA Astrophysics Data System (ADS)

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

    2014-04-01

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

  10. Large-N theory of the Sp(N) Heisenberg quantum antiferromagnet on an anisotropic triangular lattice

    NASA Astrophysics Data System (ADS)

    Chung, Chung-Hou; Marston, Brad

    2000-03-01

    The magnetic properties of the two-dimensional layered organic superconductors κ-(BEDT-TTF)_2X are modeled by a spin-1/2 Heisenberg quantum antiferromagnet on an anisotropic triangular lattice. The phase diagram is ascertained by means of a large-N expansion of the Sp(N) generalization of the physical SU(2) \\cong Sp(1) Heisenberg magnet.(S. Sachdev and N. Reed, Int. J. Mod. Phys. B5), 219 (1991). The phase diagram is presented in the two-dimensional parameter space of J_1/J_2, the ratio of the nearest to next-nearest neighbor Heisenberg exchange, and the ratio nb / N, which sets the strength of the quantum fluctuations. At large nb / N (equivalent to the large-spin limit of the physical SU(2) model) quantum effects are small, the ground states break global Sp(N) spin-rotational symmetry, and exhibit magnetic long-range-order (LRO). At small nb / N, however, quantum fluctuations overwhelm the tendency to order and there is only short-range magnetic order (SRO). The LRO and SRO phases can be further classified into two types depending on the size of the anisotropy: (i) ground states with commensurate, collinear, spin correlations; and (ii) ground states with incommensurate, coplanar, spin correlations. Finite-N corrections due to a Berry's phase term modify the character of the SRO phases, leading in the case of the commensurate state to spin-Peierls order and the confinement of spinons.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

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

    SciTech Connect

    Shamir, M. F.

    2016-12-15

    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.

  16. Dynamic critical phenomena from spectral functions on the lattice

    NASA Astrophysics Data System (ADS)

    Berges, Jürgen; Schlichting, Sören; Sexty, Dénes

    2010-06-01

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

  17. 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.

  18. 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}

  19. 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.

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

    NASA Astrophysics Data System (ADS)

    Mähönen, Petri; Punkka, Veikko

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

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

    NASA Astrophysics Data System (ADS)

    Mähönen, P.; Punkka, V.

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

  2. Single-Particle Quantum Dynamics in a Magnetic Lattice

    SciTech Connect

    Venturini, Marco

    2001-02-01

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

  3. 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.

  4. Dipole-active optical phonons in YTiO3 : Ellipsometry study and lattice-dynamics calculations

    NASA Astrophysics Data System (ADS)

    Kovaleva, N. N.; Boris, A. V.; Capogna, L.; Gavartin, J. L.; Popovich, P.; Yordanov, P.; Maljuk, A.; Stoneham, A. M.; Keimer, B.

    2009-01-01

    The anisotropic complex dielectric response was accurately extracted from spectroscopic ellipsometry measurements at phonon frequencies for the three principal crystallographic directions of an orthorhombic (Pbnm) YTiO3 single crystal. We identify all 25 infrared-active phonon modes allowed by symmetry 7B1u , 9B2u , and 9B3u polarized along the c , b , and a axes, respectively. From a classical dispersion analysis of the complex dielectric functions γ˜(ω) and their inverses -1/γ˜(ω) , we define the resonant frequencies, widths, and oscillator strengths of the transverse-optical (TO) and longitudinal-optical phonon modes. We calculate eigenfrequencies and eigenvectors of B1u , B2u , and B3u normal modes and suggest assignments of the TO phonon modes observed in our ellipsometry spectra by comparing their frequencies and oscillator strengths with those resulting from the present lattice-dynamics study. Based on these assignments, we estimate dynamical effective charges of the atoms in the YTiO3 lattice. We find that in general, the dynamical effective charges in YTiO3 lattice are typical for a family of perovskite oxides. By contrast to a ferroelectric BaTiO3 , the dynamical effective charge of oxygen related to a displacement along the c axis does not show the anomalously large value. At the same time, the dynamical effective charges of Y and ab plane oxygen exhibit anisotropy, indicating a strong hybridization along the a axis.

  5. 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.

  6. 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.

  7. Evolution, interaction, and intrinsic properties of dislocations in intermetallics: Anisotropic three-dimensional dislocation dynamics approach

    NASA Astrophysics Data System (ADS)

    Chen, Qian

    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.

  8. 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.

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

    PubMed

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

    2010-10-01

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

  10. Simulation of plume dynamics by the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Mora, Peter; Yuen, David A.

    2017-09-01

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

  11. 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

  12. 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.

  13. 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.

  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 Central

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

    2015-01-01

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

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

    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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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. © 2015 The Protein Society.

  3. Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium

    DOE PAGES

    Söderlind, Per

    2017-04-25

    Here, lattice dynamics and elasticity for the high-temperature ε phase (body-centered cubic; bcc) of plutonium is predicted utilizing first-principles electronic structure coupled with a self-consistent phonon method that takes phonon-phonon interaction and strong anharmonicity into account. These predictions establish the first sensible lattice-dynamics and elasticity data on ε-Pu. The atomic forces required for the phonon scheme are highly accurate and derived from the total energies obtained from relativistic and parameter-free density-functional theory. The results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Fundamental knowledge and understanding ofmore » the high-temperature bcc phase, that is generally present in all actinide metals before melting, is critically important for a proper interpretation of the phase diagram as well as practical modeling of high-temperature properties.« less

  4. 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.

  5. 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.

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

    PubMed

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

    2015-02-05

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

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. Quench and Transport Dynamics in Disordered Atomic Hubbard Lattices

    NASA Astrophysics Data System (ADS)

    Demarco, Brian

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

  13. Dynamical behavior of hydrodynamic Lyapunov modes in coupled map lattices.

    PubMed

    Yang, Hong-liu; Radons, Günter

    2006-01-01

    In our previous study of hydrodynamic Lyapunov modes (HLMs) in coupled map lattices, we found that there are two classes of systems with different lambda-k dispersion relations. For coupled circle maps we found the quadratic dispersion relations lambda approximately k2 and lambda approximately k for coupled standard maps. Here, we carry out further numerical experiments to investigate the dynamic Lyapunov vector (LV) structure factor which can provide additional information on the Lyapunov vector dynamics. The dynamic LV structure factor of coupled circle maps is found to have a single peak at omega=0 and can be well approximated by a single Lorentzian curve. This implies that the hydrodynamic Lyapunov modes in coupled circle maps are nonpropagating and show only diffusive motion. In contrast, the dynamic LV structure factor of coupled standard maps possesses two visible sharp peaks located symmetrically at +/- omega. The spectrum can be well approximated by the superposition of three Lorentzian curves centered at omega=0 and +/-omegau, respectively. In addition, the omega-k dispersion relation takes the form omegau=cuk for k --> 2pi/L. These facts suggest that the hydrodynamic Lyapunov modes in coupled standard maps are propagating. The HLMs in the two classes of systems are shown to have different dynamical behavior besides their difference in spatial structure. Moreover, our simulations demonstrate that adding damping to coupled standard maps turns the propagating modes into diffusive ones alongside a change of the lambda-k dispersion relation from lambda approximately k to lambda approximately k2. In cases of weak damping, there is a crossover in the dynamic LV structure factors; i.e., the spectra with smaller k are akin to those of coupled circle maps while the spectra with larger k are similar to those of coupled standard maps.

  14. 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.}

  15. Lattice gas simulation of experimentally studied evacuation dynamics.

    PubMed

    Helbing, Dirk; Isobe, Motonari; Nagatani, Takashi; Takimoto, Kouhei

    2003-06-01

    We study the evacuation process from a classroom by means of experiments and simulations. The evacuation of students from a classroom is observed by video cameras, and the escape time of each student is measured. Our experimental results are compared with simulations based on a lattice gas model of pedestrian flows. We find that the empirically identified inefficiencies of the evacuation process can be well reproduced. Our particular focus is on the spatial dependence of the escape times on the initial positions, which is highly significant. The escape time distribution turns out to be rather broad due to a jamming (queuing) of the students at the exit, which determines not only the saturation flow (capacity) but also the temporal characteristics of the evacuation dynamics.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. Anisotropic sliding dynamics, peak effect, and metastability in stripe systems.

    PubMed

    Olson Reichhardt, C J; Reichhardt, C; Bishop, A R

    2011-04-01

    A variety of soft and hard condensed matter systems are known to form stripe patterns. Here we use numerical simulations to analyze how such stripe states depin and slide when interacting with a random substrate and with driving in different directions with respect to the orientation of the stripes. Depending on the strength and density of the substrate disorder, we find that there can be pronounced anisotropy in the transport produced by different dynamical flow phases. We also find a disorder-induced "peak effect" similar to that observed for superconducting vortex systems, which is marked by a transition from elastic depinning to a state where the stripe structure fragments or partially disorders at depinning. Under the sudden application of a driving force, we observe pronounced metastability effects similar to those found near the order-disorder transition associated with the peak effect regime for three-dimensional superconducting vortices. The characteristic transient time required for the system to reach a steady state diverges in the region where the flow changes from elastic to disordered. We also find that anisotropy of the flow persists in the presence of thermal disorder when thermally induced particle hopping along the stripes dominates. The thermal effects can wash out the effects of the quenched disorder, leading to a thermally induced stripe state. We map out the dynamical phase diagram for this system, and discuss how our results could be explored in electron liquid crystal systems, type-1.5 superconductors, and pattern-forming colloidal assemblies. ©2011 American Physical Society

  3. 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.

  4. 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

  5. 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.

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

    ERIC Educational Resources Information Center

    Elcoro, Luis; Etxebarria, Jesus

    2011-01-01

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

  7. 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…

  8. Dynamic finite element implementation of nonlinear, anisotropic hyperelastic biological membranes.

    PubMed

    Einstein, D R; Reinhall, P; Nicosia, M; Cochran, R P; Kunzelman, K

    2003-02-01

    We present a novel method for the implementation of hyperelastic finite strain, non-linear strain-energy functions for biological membranes in an explicit finite element environment. The technique is implemented in LS-DYNA but may also be implemented in any suitable non-linear explicit code. The constitutive equations are implemented on the foundation of a co-rotational uniformly reduced Hughes-Liu shell. This shell is based on an updated-Lagrangian formulation suitable for relating Cauchy stress to the rate-of-deformation, i.e. hypo-elasticity. To accommodate finite deformation hyper-elastic formulations, a co-rotational deformation gradient is assembled over time, resulting in a formulation suitable for pseudo-hyperelastic constitutive equations that are standard assumptions in biomechanics. Our method was validated by comparison with (1) an analytic solution to a spherically-symmetric dynamic membrane inflation problem, incorporating a Mooney-Rivlin hyperelastic equation and (2) with previously published finite element solutions to a non-linear transversely isotropic inflation problem. Finally, we implemented a transversely isotropic strain-energy function for mitral valve tissue. The method is simple and accurate and is believed to be generally useful for anyone who wishes to model biologic membranes with an experimentally driven strain-energy function.

  9. 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.

  10. 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.

  11. 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.

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

    SciTech Connect

    Xavier, Jolly Joseph, Joby

    2014-02-24

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

  13. Lattice 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

  14. 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.

  15. 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.

  16. 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.

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

    NASA Astrophysics Data System (ADS)

    Adler, P.; Pazdniakou, A.

    2012-04-01

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

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

    NASA Astrophysics Data System (ADS)

    Pazdniakou, A.; Adler, P. M.

    2011-12-01

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

  19. 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.

  20. Large Scale Production of Continuous Hydrogel Fibers with Anisotropic Swelling Behavior by Dynamic-Crosslinking-Spinning.

    PubMed

    Hou, Kai; Wang, Huiyi; Lin, Yunyin; Chen, Shaohua; Yang, Shengyuan; Cheng, Yanhua; Hsiao, Benjamin S; Zhu, Meifang

    2016-10-14

    Hydrogel microfibers have been considered as a potential biomaterial to spatiotemporally biomimic 1D native tissues such as nerves and muscles which are always assembled hierarchically and have anisotropic response to external stimuli. To produce facile hydrogel microfibers in a mathematical manner, a novel dynamic-crosslinking-spinning (DCS) method is demonstrated for direct fabrication of size-controllable fibers from poly(ethylene glycol diacrylate) oligomer in large scale, without microfluidic template and in a biofriendly environment. The diameter of fibers can be precisely controlled by adjusting the spinning parameters. Anisotropic swelling property is also dependent on inhomogeneous structure generated in spinning process. Comparing with bulk hydrogels, the resulting fibers exhibit superior rapid water adsorption property, which can be attributed to the large surface area/volume ratio of fiber. This novel DCS method is one-step technology suitable for large-scale production of anisotropic hydrogel fibers which has a promising application in the area such as biomaterials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Tensorial slip theory for gas flows and comparison with molecular dynamics simulations using an anisotropic gas-wall collision mechanism.

    PubMed

    Pham, Thanh Tung; To, Quy Dong; Lauriat, Guy; Léonard, Céline

    2013-05-01

    In this paper we examine the anisotropic slip theory for gas flows based on tangential accommodation coefficients and compare it with molecular dynamics (MD) results. A special gas-wall boundary condition is employed within MD simulations to mimic the anisotropic gas-wall collision mechanism. Results from MD simulations with different surface orientations show good agreement with the slip quantification proposed in this work.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Dynamic subgrid scale modeling of turbulent flows using lattice-Boltzmann method

    NASA Astrophysics Data System (ADS)

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

    2009-07-01

    In this paper, we discuss the incorporation of dynamic subgrid scale (SGS) models in the lattice-Boltzmann method (LBM) for large-eddy simulation (LES) of turbulent flows. The use of a dynamic procedure, which involves sampling or test-filtering of super-grid turbulence dynamics and subsequent use of scale-invariance for two levels, circumvents the need for empiricism in determining the magnitude of the model coefficient of the SGS models. We employ the multiple relaxation times (MRT) formulation of LBM with a forcing term, which has improved physical fidelity and numerical stability achieved by proper separation of relaxation time scales of hydrodynamic and non-hydrodynamic modes, for simulation of the grid-filtered dynamics of large-eddies. The dynamic procedure is illustrated for use with the common Smagorinsky eddy-viscosity SGS model, and incorporated in the LBM kinetic approach through effective relaxation time scales. The strain rate tensor in the SGS model is locally computed by means of non-equilibrium moments of the MRT-LBM. We also discuss proper sampling techniques or test-filters that facilitate implementation of dynamic models in the LBM. For accommodating variable resolutions, we employ conservative, locally refined grids in this framework. As examples, we consider the canonical anisotropic and inhomogeneous turbulent flow problem, i.e. fully-developed turbulent channel flow at two different shear Reynolds numbers Re∗ of 180 and 395. The approach is able to automatically and self-consistently compute the values of the Smagorinsky coefficient, CS. In particular, the computed value in the outer or bulk flow region, where turbulence is generally more isotropic, is about 0.155 (or the model coefficient C=CS2=0.024) which is in good agreement with prior data. It is also shown that the model coefficient becomes smaller and approaches towards zero near walls, reflecting the dampening of turbulent length scales near walls. The computed turbulence

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

    NASA Astrophysics Data System (ADS)

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

    2017-07-01

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

  8. Anisotropic lattice thermal conductivity in three-fold degeneracy topological semimetal MoP: a first-principles study.

    PubMed

    Guo, San-Dong

    2017-08-30

    Recently, three-component new fermions in topological semimetal MoP are experimentally observed (2017 Nature 546 627), which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal transport properties of MoP. In this work, the phonon transport of MoP is investigated by solving the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). The calculated room-temperature lattice thermal conductivity is 18.41 [Formula: see text] and 34.71 [Formula: see text] along the in- and cross-plane directions, exhibiting very strong anisotropy. The isotope and size effects on the lattice thermal conductivity are also considered. It is found that isotope scattering produces little effect, and phonon has little contribution to the lattice thermal conductivity, when phonon mean free path (MFP) is larger than 0.15 [Formula: see text] at 300 K. It is noted that average room-temperature lattice thermal conductivity of MoP is lower than that of representative Weyl semimetal TaAs, which is due to smaller group velocities and larger Grüneisen parameters. Our works provide valuable informations for the thermal management of MoP-based nano-electronics devices, and motivate further experimental works to study thermal transport of MoP.

  9. 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.

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

    PubMed

    Wang, Yuanshi; Wu, Hong

    2015-01-01

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

  11. 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.

  12. Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions

    NASA Astrophysics Data System (ADS)

    Mortazavifar, M.; Oettel, M.

    2017-09-01

    A density functional of fundamental measure type for a lattice model of anisotropic particles with hard-core repulsions and effective attractions is derived in the spirit of the Asakura-Oosawa model. Through polymeric lattice particles of various size and shape, effective attractions of different strength and range between the colloids can be generated. The functional is applied to the determination of phase diagrams for sticky rods of length L in two dimensions, in three dimensions, and in a monolayer system on a neutral substrate. In all cases, there is a competition between ordering and gas-liquid transitions. In two dimensions, this gives rise to a tricritical point, whereas in three dimensions, the isotropic-nematic transition crosses over smoothly to a gas-nematic liquid transition. The richest phase behavior is found for the monolayer system. For L =2 , two stable critical points are found corresponding to a standard gas-liquid transition and a nematic liquid-liquid transition. For L =3 , the gas-liquid transition becomes metastable.

  13. Anisotropic magnetic field dependence of the magnetization dynamics in UPd2Al3

    NASA Astrophysics Data System (ADS)

    Hiess, A.; Blackburn, E.; Bernhoeft, N.; Lander, G. H.

    2007-10-01

    The magnetization dynamics of the magnetic superconductor UPd2Al3 has been investigated by inelastic neutron scattering in the normal and superconducting, antiferromagnetically ordered state under a magnetic field applied parallel to the hexagonal c axis. Within the available resolution, the dynamic response below 2.5meV is insensitive to the applied field on the scale of the field dependence reported by E. Blackburn [Phys. Rev. B 74, 024406 (2006)] in which the field was applied in the basal plane. Our results support that the previously reported field dependent quasielastic contribution is related to the dynamics of the rotation of the magnetic moment. The changes observed in the inelastic part of the excitation spectrum are consistent with those expected from spin-wave theory. Interestingly, the anisotropic field dependence of the normal-state response may be correlated with the superconducting properties of this material.

  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. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  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. 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.

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  8. 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.

  9. 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

  10. 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.

  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. 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.

  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. Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

    ERIC Educational Resources Information Center

    Fuson, Michael M.

    2017-01-01

    Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

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

    NASA Astrophysics Data System (ADS)

    Höllwieser, Roman; Greensite, Jeff

    2017-03-01

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

  17. 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.

  18. 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

  19. 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.

  20. Cascaded spin motive force driven by the dynamics of the skyrmion lattice

    SciTech Connect

    Ohe, Jun-ichiro; Shimada, Yuhki

    2013-12-09

    We numerically investigate the spin motive force (SMF) driven by the dynamics of a Skyrmion lattice. The rotating mode of the Skyrmion core excited by the AC magnetic field induces the large spin-dependent electric field near the core. Due to the collective dynamics of Skyrmion lattice, the measurable voltage is enhanced by the cascade effect of the SMF. The amplitude of the AC voltage is estimated to 30 μV in a macroscopic sample, where 100 Skyrmions exist between two probes. We also investigate the SMF due to the dynamics of the helical magnetic state, where the enhancement of the SMF does not occur.

  1. 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.

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

    DOE PAGES

    Wang, Xuan; Rahmani, Hamidreza; Zhou, Jun; ...

    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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2010-02-01

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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. Non-equilibrium dynamics of atomic Fermi and Bose gas under lattice geometry transformation

    NASA Astrophysics Data System (ADS)

    Lai, Chen-Yen; Chien, Chih-Chun

    2015-03-01

    The tunability of ultra-cold atom experiments has provide a new arena of exploring quantum effect in both bosonic and fermonic system in and out of equilibrium. According to recent experiments, a triangular lattice can be dynamically tuned into a square or kagome lattice by adjusting frequency and focus point of laser beams. We simulate the dynamical properties of single component fermions and weakly interacting bosons under various transformation processes, including different ramping time scales, different ramping functions, and more importantly into different types of lattice geometry. A non-equilibrium steady state, which is not thermalized, is found in single component fermion system under different particle densities in both small size system and in the thermodynamic limit. In contras, weakly interacting bosons do not exhibit observable steady state behavior. This opens new opportunities of research on dynamical multi-band effects.

  14. Spin dynamics in the distorted triangular lattice antiferromagnet α -SrCr2O4

    NASA Astrophysics Data System (ADS)

    Songvilay, M.; Petit, S.; Suard, E.; Martin, C.; Damay, F.

    2017-07-01

    The spin dynamics in the distorted triangular lattice antiferromagnet α -SrCr2O4 has been investigated by inelastic neutron scattering on a single crystal. The spin wave dispersion has been mapped out in the (0 k l ) and (h k 0 ) planes, and modeled by spin wave calculations, in order to determine the intraplane and interplane exchange couplings. Comparison with α -CaCr2O4 shows that, despite the smaller lattice distortion of α -SrCr2O4 , the deviation from a perfect triangular lattice still affects the spin dynamics of the Sr compound, with a soft mode, similar to the one observed in the Ca counterpart, being observed in (020). Although α -SrCr2O4 is further away from a magnetic phase boundary than its Ca counterpart, its dynamic magnetic properties still show intriguing features, which are discussed as quantum fluctuations arising from a two-magnon continuum.

  15. 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.

  16. 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.

  17. Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys: Lattice dynamics and thermoelectric properties of nc Si-Ge alloys

    SciTech Connect

    Claudio, Tania; Stein, Niklas; Petermann, Nils; Stroppa, Daniel G.; Koza, Michael Marek; Wiggers, Hartmut; Klobes, Benedikt; Schierning, Gabi; Hermann, Raphaël 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 1000°C. A peak figure of merit zT=0.88 at 900°C is observed and is comparatively insensitive to the aforementioned parameter variations.

  18. Quantum Engineering of Dynamical Gauge Fields on Optical Lattices

    DTIC Science & Technology

    2016-07-08

    For the Abelian Higgs model, an on-site term that converts bosons of one species into another species is needed [2]. This requirement rules out...classical O(2) model in 1+1 dimensions to a boson model that can be implemented on optical lattices, showing a proof-of-principle that quantum computing...first constructed a sequence of theoretical steps connecting the classical O(2) model in 1+1 dimensions to a boson model that can be implemented on

  19. Anisotropic lattice thermal expansion of PbFeBO{sub 4}: 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.

    2014-11-15

    Highlights: • Mullite-type PbFeBO{sub 4} shows uni-axial negative coefficient of thermal expansion. • Anisotropic thermal expansion of the metric parameters was modeled using modified Grüneisen approximation. • The model includes harmonic, quasi-harmonic and intrinsic anharmonic contributions to the internal energy. • DFT calculation, temperature- and pressure-dependent Raman spectra help understand the phonon decay and associated anharmonicity. - Abstract: The lattice thermal expansion of mullite-type PbFeBO{sub 4} is presented 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. 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 PbO{sub 4}, FeO{sub 6} and BO{sub 3} polyhedra as a function of temperature.

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

    PubMed

    Zhang, Bingzhi; Chen, Zhifeng

    2015-09-21

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

  1. 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.

  2. 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.

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

    NASA Astrophysics Data System (ADS)

    Guo, Jong-Shenq; Wu, Chin-Chin

    2016-01-01

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

  4. 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.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-09-01

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

  7. Lattice dynamics of CoO from first principles

    NASA Astrophysics Data System (ADS)

    Wdowik, U. D.; Parlinski, K.

    2007-03-01

    Cobaltous oxide (CoO) has been studied by using density-functional theory and the generalized-gradient approximation with correction for Hubbard energy. The calculated electronic structure indicates that CoO is a charge transfer insulator since the Co3d and O2p states are strongly hybridized. The calculated band gap and the spin magnetic moment on divalent Co are in good agreement with the experimentally observed values. The so-called direct method based on calculated Hellmann-Feynman forces is used to obtain the density of states and the dispersion relations of phonons. The temperature dependence of the mean-squared vibrational amplitudes and the behavior of the lattice contribution to heat capacity are analyzed and discussed in the framework of the harmonic approximation. The results of calculations agree with the existing theoretical and experimental data.

  8. 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.

  9. First-principle study of the lattice dynamic and thermodynamic properties of Zn-based semiconductors with wurtzite structure

    NASA Astrophysics Data System (ADS)

    Kang, Y. S.; Zhao, G. J.; Liang, X. X.

    2017-06-01

    The first-principle calculations for the structural, dynamic and thermodynamic properties of the IIB-VIA Zn-based compound semiconductors ZnX (X=O, S, Se, Te) with wurtzite structure are preformed in this work. The density-functional perturbation theory are applied to obtain the Born effective charge tensors, the phonon dispersion curves, as well as corresponding density of states. The results show that the Born effective charge tensors are anisotropic and exhibit the anisotropy of material itself. The calculated phonon frequencies of ZnO and ZnS at Γ point and along high symmetry directions are in agreement with other calculations and experimental data. The phonon contributions to the internal energy, free energy, entropy and specific heat are determined within the harmonic approximation based on the calculated phonon dispersion relations. The calculated results of entropy are slightly larger than the experimental values by about 4.5%, since the effects of anharmonicity are ignored and the theoretical lattice constants are used in the calculations.

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

    NASA Astrophysics Data System (ADS)

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

    2005-03-01

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

  11. Investigation of protein fluctuations via Anisotropic Network Model and Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Okan, Osman B.; Turgut, Deniz; Rammohan, Aravind; Garcia, Angel E.; Ozisik, Rahmi

    2014-03-01

    We use Anisotropic Network Model (ANM) and compare its protein fluctuation predictions against molecular dynamics (MD) simulations and experimental findings for 210 globular proteins. The ANM results are analyzed using bond orientational order (BOO) parameters. We show that BOO parameters could be reformulated as a sum of contact density and geometrical (distribution of contacts in space) components. This reformulation of BOO makes it possible to investigate the role of each individual component separately, and identify cut-off ranges where each component dominates protein fluctuations. Our results indicate that the widely accepted correlation between mean squared displacements (MSDs) and inverse contact density is valid for ANM within the cut-off range of 10-15 Å. We show that the two components of the BOO dominate protein fluctuations at different length scales: contact density at small length scales and geometric distribution of residues at length scales comparable to the protein size. It is also shown that the relationship between MSD and contact density is firmly rooted in BOO, and is rendered possible with a unique distribution of residues that nullifies the average geometric component's contribution to the BOO within the 10 -15 Å cut-off.__ The material is partially based upon work supported by NSF under Grant Nos. 1200270 and 1003574, and 1050966.

  12. 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.

  13. 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.

  14. 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.

  15. The dynamics of nucleation and growth of a particle in the ternary alloy melt with anisotropic surface tension

    NASA Astrophysics Data System (ADS)

    Chen, Ming-Wen; Li, Lin-Yan; Guo, Hui-Min

    2017-08-01

    The dynamics of nucleation and growth of a particle affected by anisotropic surface tension in the ternary alloy melt is studied. The uniformly valid asymptotic solution for temperature field, concentration field, and interface evolution of nucleation and particle growth is obtained by means of the multiple variable expansion method. The asymptotic solution reveals the critical radius of nucleation in the ternary alloy melt and an inward melting mechanism of the particle induced by the anisotropic effect of surface tension. The critical radius of nucleation is dependent on isotropic surface tension, temperature undercooling, and constitutional undercooling in the ternary alloy melt, and the solute diffusion melt decreases the critical radius of nucleation. Immediately after a nucleus forms in the initial stage of solidification, the anisotropic effect of surface tension makes some parts of its interface grow inward while some parts grow outward. Until the inward melting attains a certain distance (which is defined as "the melting depth"), these parts of interface start to grow outward with other parts. The interface of the particle evolves into an ear-like deformation, whose inner diameter may be less than two times the critical radius of nucleation within a short time in the initial stage of solidification. The solute diffusion in the ternary alloy melt decreases the effect of anisotropic surface tension on the interface deformation.

  16. 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

  17. 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

  18. Lattice dynamics of fct indium and hcp magnesium

    SciTech Connect

    Chen, X.M.; Xuan, Y.; Overhauser, A.W. )

    1991-01-15

    Phonon spectra of fct indium and hcp magnesium are calculated using the dynamic pseudopotential theory developed by Wang and Overhauser. Good agreement with experimental data is achieved with two adjustable pseudopotential parameters.

  19. 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.

  20. 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.

  1. Traveling waves for a lattice dynamical system arising in a diffusive endemic model

    NASA Astrophysics Data System (ADS)

    Chen, Yan-Yu; Guo, Jong-Shenq; Hamel, François

    2017-06-01

    This paper is concerned with a lattice dynamical system modeling the evolution of susceptible and infective individuals at discrete niches. We prove the existence of traveling waves connecting the disease-free state to non-trivial leftover concentrations. We also characterize the minimal speed of traveling waves and we prove the non-existence of waves with smaller speeds.

  2. 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.

  3. 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

  4. 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}.

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

    PubMed

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

    2010-07-01

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

  6. 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.

  7. 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.

  8. 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.

  9. Direct characterization of photoinduced lattice dynamics in BaFe2As2

    DOE PAGES

    Gerber, S.; Kim, K. W.; Zhang, Y.; ...

    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 andmore » 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.« less

  10. Direct characterization of photoinduced lattice dynamics in BaFe2As2

    PubMed Central

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

    2015-01-01

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

  11. Quantum dynamics of disordered bosons in an optical lattice

    NASA Astrophysics Data System (ADS)

    Lin, Chien-Hung; Sensarma, Rajdeep; Sengupta, K.; Das Sarma, S.

    2012-12-01

    We study the equilibrium and nonequilibrium properties of strongly interacting bosons on a lattice in the presence of a random bounded disorder potential. Using a Gutzwiller projected variational technique, we study the equilibrium phase diagram of the disordered Bose-Hubbard model and obtain the Mott insulator, Bose glass, and superfluid phases. We also study the nonequilibrium response of the system under a periodic temporal drive where, starting from the superfluid phase, the hopping parameter is ramped down linearly in time, and back to its initial value. We study the density of excitations created, the change in the superfluid order parameter, and the energy pumped into the system in this process as a function of the inverse ramp rate τ. For the clean case the density of excitations goes to a constant, while the order parameter and energy relax as 1/τ and 1/τ2 respectively. With disorder, the excitation density decays exponentially with τ, with the decay rate increasing with the disorder, to an asymptotic value independent of the disorder. The energy and change in order parameter also decrease as τ is increased.

  12. 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.

  13. Quantum-Critical Dynamics of the Skyrmion Lattice.

    NASA Astrophysics Data System (ADS)

    Green, Andrew G.

    2002-03-01

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

  14. 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.

  15. 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.

  16. 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.

  17. Non-Markovian continuous-time quantum walks on lattices with dynamical noise

    NASA Astrophysics Data System (ADS)

    Benedetti, Claudia; Buscemi, Fabrizio; Bordone, Paolo; Paris, Matteo G. A.

    2016-04-01

    We address the dynamics of continuous-time quantum walks on one-dimensional disordered lattices inducing dynamical noise in the system. Noise is described as time-dependent fluctuations of the tunneling amplitudes between adjacent sites, and attention is focused on non-Gaussian telegraph noise, going beyond the usual assumption of fast Gaussian noise. We observe the emergence of two different dynamical behaviors for the walker, corresponding to two opposite noise regimes: slow noise (i.e., strong coupling with the environment) confines the walker into few lattice nodes, while fast noise (weak coupling) induces a transition between quantum and classical diffusion over the lattice. A phase transition between the two dynamical regimes may be observed by tuning the ratio between the autocorrelation time of the noise and the coupling between the walker and the external environment generating the noise. We also address the non-Markovianity of the quantum map by assessing its memory effects, as well as evaluating the information backflow to the system. Our results suggest that the non-Markovian character of the evolution is linked to the dynamical behavior in the slow noise regime, and that fast noise induces a Markovian dynamics for the walker.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

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

    PubMed

    Provata, A; Tsekouras, G A

    2003-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

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

  8. Optically Induced Lattice Dynamics Probed with Ultrafast X-ray Diffraction

    NASA Astrophysics Data System (ADS)

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

    2004-03-01

    We report our initial studies using ultrafast x-ray diffraction for the characterization of lattice dynamics in optically pumped manganites. For these studies, single crystal LuMnO3 is pumped with an 800 nm 100fs Ti:Sapphire laser. The induced lattice dynamics are observed using Al K-alpha x-rays, generated by focusing a portion of the same laser onto a moving Al wire. The x-rays are relay imaged onto the sample using a spherically bent quartz 10-10 crystal. The single crystal LuMnO3 is oriented with the c-axis perpendicular to the face of the crystal, with the x-rays probing the [002] reflection. An overview of the experiment and results to date along with a comparison with optical pump-optical probe measurements of the coherent phonon dynamics will be presented.

  9. 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.

  10. 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.

  11. 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.

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

    SciTech Connect

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

    2010-08-01

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

  13. 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.

  14. 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.

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

    SciTech Connect

    Huey-Wen Lin; Shigemi Ohta

    2006-07-23

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with about 200 gauge configurations each. The lattice cutoff is about 1.7 GeV and the spatial volume is about (1.9 fm){sup 3}. Despite the small volume, the ratio of the isovector vector and axial charges g{sub A}/g{sub V} and that of structure function moments {sub u-d}/{sub {Delta} u - {Delta} d} are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is about 1.6 GeV and the spatial volume is about (3.0 fm){sup 3}. Even with preliminary statistics of 25-30 gauge configurations, the ratios g{sub A}/g{sub V} and {sub u-d}/{sub {Delta} u - {Delta} d} are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d{sub 1}, though yet to be renormalized, appears small in both sets.

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

    SciTech Connect

    LIN H.-W.; OHTA, S.

    2006-10-02

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

  17. 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

  18. 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

  19. Structural, electronic and lattice dynamical properties of perovskite CaZrO3 under high pressure

    NASA Astrophysics Data System (ADS)

    Abraham, B. Moses; Yedukondalu, N.; Vaitheeswaran, G.

    2017-05-01

    We report the structural, electronic and lattice dynamical properties of perovskite CaZrO3 (CZO) under pressure up to 30 GPa using density functional theory calculations. The obtained lattice parameters and bulk modulus using standard PBE-GGA functional are in good agreement with the experimental data. The computed phonon dispersion curves at 0 and 30 GPa pressures show the dynamical stability of ambient phase of CZO under high pressure. The calculated electronic structure using Tran-Blaha modified Becke-Johnson (TB-mBJ) potential shows that CZO is a direct band gap insulator with a band gap of 4.93 eV which is closely comparable with the experimental value of 5.7 eV and it is found to increase with pressure.

  20. 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.

  1. 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

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

    NASA Astrophysics Data System (ADS)

    Melenev, Petr

    2017-06-01

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

  3. Thermal properties of CaMo O4 : Lattice dynamics and synchrotron powder diffraction studies

    NASA Astrophysics Data System (ADS)

    Senyshyn, A.; Kraus, H.; Mikhailik, V. B.; Vasylechko, L.; Knapp, M.

    2006-01-01

    The structure of calcium molybdate was studied by means of synchrotron based high-resolution powder diffraction methods in the temperature range 12-300K . The scheelite structure type was confirmed for CaMoO4 in the temperature region investigated and no structural anomalies were observed. Thermal expansion coefficients extracted from the thermal dependencies of the cell sizes are found to be in good agreement with the predictions from our lattice dynamics calculations that form the background for microscopic interpretation of the experimental data. From the analyses of experimental results and the calculated thermal expansion coefficients, elastic constants, phonon density of states, heat capacities, entropy, and Grüneisen parameters it is concluded that a quasiharmonic lattice dynamics approach provides a good description of these properties for CaMoO4 at temperatures below 800K .

  4. 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.

  5. 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.

  6. Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory

    NASA Astrophysics Data System (ADS)

    Berezkin, Anatoly V.; Kudryavtsev, Yaroslav V.; Gorkunov, Maxim V.; Osipov, Mikhail A.

    2017-04-01

    Local distribution and orientation of anisotropic nanoparticles in microphase-separated symmetric diblock copolymers has been simulated using dissipative particle dynamics and analyzed with a molecular theory. It has been demonstrated that nanoparticles are characterized by a non-trivial orientational ordering in the lamellar phase due to their anisotropic interactions with isotropic monomer units. In the simulations, the maximum concentration and degree of ordering are attained for non-selective nanorods near the domain boundary. In this case, the nanorods have a certain tendency to align parallel to the interface in the boundary region and perpendicular to it inside the domains. Similar orientation ordering of nanoparticles located at the lamellar interface is predicted by the molecular theory which takes into account that the nanoparticles interact with monomer units via both isotropic and anisotropic potentials. Computer simulations enable one to study the effects of the nanorod concentration, length, stiffness, and selectivity of their interactions with the copolymer components on the phase stability and orientational order of nanoparticles. If the volume fraction of the nanorods is lower than 0.1, they have no effect on the copolymer transition from the disordered state into a lamellar microstructure. Increasing nanorod concentration or nanorod length results in clustering of the nanorods and eventually leads to a macrophase separation, whereas the copolymer preserves its lamellar morphology. Segregated nanorods of length close to the width of the diblock copolymer domains are stacked side by side into smectic layers that fill the domain space. Thus, spontaneous organization and orientation of nanorods leads to a spatial modulation of anisotropic composite properties which may be important for various applications.

  7. Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory.

    PubMed

    Berezkin, Anatoly V; Kudryavtsev, Yaroslav V; Gorkunov, Maxim V; Osipov, Mikhail A

    2017-04-14

    Local distribution and orientation of anisotropic nanoparticles in microphase-separated symmetric diblock copolymers has been simulated using dissipative particle dynamics and analyzed with a molecular theory. It has been demonstrated that nanoparticles are characterized by a non-trivial orientational ordering in the lamellar phase due to their anisotropic interactions with isotropic monomer units. In the simulations, the maximum concentration and degree of ordering are attained for non-selective nanorods near the domain boundary. In this case, the nanorods have a certain tendency to align parallel to the interface in the boundary region and perpendicular to it inside the domains. Similar orientation ordering of nanoparticles located at the lamellar interface is predicted by the molecular theory which takes into account that the nanoparticles interact with monomer units via both isotropic and anisotropic potentials. Computer simulations enable one to study the effects of the nanorod concentration, length, stiffness, and selectivity of their interactions with the copolymer components on the phase stability and orientational order of nanoparticles. If the volume fraction of the nanorods is lower than 0.1, they have no effect on the copolymer transition from the disordered state into a lamellar microstructure. Increasing nanorod concentration or nanorod length results in clustering of the nanorods and eventually leads to a macrophase separation, whereas the copolymer preserves its lamellar morphology. Segregated nanorods of length close to the width of the diblock copolymer domains are stacked side by side into smectic layers that fill the domain space. Thus, spontaneous organization and orientation of nanorods leads to a spatial modulation of anisotropic composite properties which may be important for various applications.

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

    SciTech Connect

    Sharma, Anupam Deep; Sinha, M. M.

    2014-04-24

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

  9. Dynamic diffraction and interband transitions in two-dimensional photonic lattices.

    PubMed

    Terhalle, Bernd; Desyatnikov, Anton S; Neshev, Dragomir N; Krolikowski, Wieslaw; Denz, Cornelia; Kivshar, Yuri S

    2011-02-25

    We reveal a direct link between two fundamental wave phenomena in periodic media, Pendellösung oscillations and resonant coupling between spectral bands. We experimentally measure the power transfer between laser beams associated with the high-symmetry points in periodic and biased hexagonal photonic lattices. As a result, we demonstrate that Pendellösung oscillations dominate the dynamics of resonant interband transitions on a short propagation scale. © 2011 American Physical Society

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Coherent ultrafast lattice-directed reaction dynamics of triiodide anion photodissociation

    NASA Astrophysics Data System (ADS)

    Xian, Rui; Corthey, Gastón; Rogers, David M.; Morrison, Carole A.; Prokhorenko, Valentyn I.; Hayes, Stuart A.; Miller, R. J. Dwayne

    2017-06-01

    Solid-state reactions are influenced by the spatial arrangement of the reactants and the electrostatic environment of the lattice, which may enable lattice-directed chemical dynamics. Unlike the caging imposed by an inert matrix, an active lattice participates in the reaction, however, little evidence of such lattice participation has been gathered on ultrafast timescales due to the irreversibility of solid-state chemical systems. Here, by lowering the temperature to 80 K, we have been able to study the dissociative photochemistry of the triiodide anion (I3-) in single-crystal tetra-n-butylammonium triiodide using broadband transient absorption spectroscopy. We identified the coherently formed tetraiodide radical anion (I4•-) as a reaction intermediate. Its delayed appearance after that of the primary photoproduct, diiodide radical I2•-, indicates that I4•- was formed via a secondary reaction between a dissociated iodine radical (I•) and an adjacent I3-. This chemistry occurs as a result of the intermolecular interaction determined by the crystalline arrangement and is in stark contrast with previous solution studies.

  16. 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.

  17. Coherent ultrafast lattice-directed reaction dynamics of triiodide anion photodissociation.

    PubMed

    Xian, Rui; Corthey, Gastón; Rogers, David M; Morrison, Carole A; Prokhorenko, Valentyn I; Hayes, Stuart A; Miller, R J Dwayne

    2017-06-01

    Solid-state reactions are influenced by the spatial arrangement of the reactants and the electrostatic environment of the lattice, which may enable lattice-directed chemical dynamics. Unlike the caging imposed by an inert matrix, an active lattice participates in the reaction, however, little evidence of such lattice participation has been gathered on ultrafast timescales due to the irreversibility of solid-state chemical systems. Here, by lowering the temperature to 80 K, we have been able to study the dissociative photochemistry of the triiodide anion (I3(-)) in single-crystal tetra-n-butylammonium triiodide using broadband transient absorption spectroscopy. We identified the coherently formed tetraiodide radical anion (I4(•)(-)) as a reaction intermediate. Its delayed appearance after that of the primary photoproduct, diiodide radical I2(•)(-), indicates that I4(•)(-) was formed via a secondary reaction between a dissociated iodine radical (I(•)) and an adjacent I3(-). This chemistry occurs as a result of the intermolecular interaction determined by the crystalline arrangement and is in stark contrast with previous solution studies.

  18. Capturing Brownian dynamics with an on-lattice model of hard-sphere diffusion

    NASA Astrophysics Data System (ADS)

    Cianci, Claudia; Smith, Stephen; Grima, Ramon

    2017-05-01

    Conventional master equation approaches approximate the diffusion of molecules in continuum space by the process of particles hopping on a spatial lattice. The hopping probability from one voxel (spatial lattice point) to its neighbor is usually considered to be constant throughout space. Such an assumption is only consistent with pointlike molecules and thus neglects volume-exclusion effects due to finite particle size. A few studies have attempted to introduce volume-exclusion effects by choosing the hopping probability from one voxel to a neighboring one to be a linear function of the number density. Here, we formulate an alternative master equation in which the hopping probability is equal to the fraction of available space in the neighboring voxel as estimated using scaled particle theory. This leads to the hopping probability being a nonlinear function of the number density. A mean-field approximation (mfa) leads to a partial differential equation of the advection-diffusion type. We show that the time evolution of the particle number density sampled using the stochastic simulation algorithm associated with the new master equation and the number density obtained by numerical integration of the mfa are in good agreement with each other. They are also distinctly different than the time evolution predicted by the conventional master equation and those with hopping probabilities which are linear functions of the number density. The results from the new lattice description are also shown to be in very good agreement with the lattice-free method of Brownian dynamics, even for highly crowded scenarios.

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

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

  20. 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.

  1. 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.

  2. 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).

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

    NASA Astrophysics Data System (ADS)

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

    2006-06-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2005-07-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2008-04-01

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

  6. 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.

  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. Emergent eigenstate solution and emergent Gibbs ensemble for expansion dynamics in optical lattices

    NASA Astrophysics Data System (ADS)

    Vidmar, Lev; Xu, Wei; Rigol, Marcos

    2017-07-01

    Within the emergent eigenstate solution to quantum dynamics [Phys. Rev. X 7, 021012 (2017), 10.1103/PhysRevX.7.021012], one can construct a local operator (an emergent Hamiltonian) of which the time-evolving state is an eigenstate. Here we show that such a solution exists for the expansion dynamics of Tonks-Girardeau gases in optical lattices after turning off power-law (e.g., harmonic or quartic) confining potentials, which are geometric quenches that do not involve the boost operator. For systems that are initially in the ground state and undergo dynamical fermionization during the expansion, we show that they remain in the ground state of the emergent local Hamiltonian at all times. On the other hand, for systems at nonzero initial temperatures, the expansion dynamics can be described constructing a Gibbs ensemble for the emergent local Hamiltonian (an emergent Gibbs ensemble).

  9. Anisotropic dielectric relaxation of the water confined in nanotubes for terahertz spectroscopy studied by molecular dynamics simulations.

    PubMed

    Qi, Wenpeng; Chen, Jige; Yang, Junwei; Lei, Xiaoling; Song, Bo; Fang, Haiping

    2013-07-03

    The dynamics and structure of the hydrogen-bond network in confined water are of importance in understanding biological and chemical processes. Recently, terahertz (THz) time domain spectroscopy was widely applied for studying the kinetics of molecules and the hydrogen-bond network in water. However, the characteristics of the THz spectroscopy varying with respect to the confinement and the mechanism underlying the variation are still unclear. Here, on the basis of molecular dynamics simulations, the relationship between the anisotropic dielectric relaxation and the structure of the water confined in a carbon nanotube (CNT) was investigated. The results show that there are two preferred hydrogen-bond orientations of the confined water in the nanotube: (1) parallel to the CNT axis and (2) perpendicular to the CNT axis, which are clearly different. Moreover, the response of the orientations to the increment of the CNT diameters is opposite, leading to the opposite variations of the dielectric relaxation times along the two directions. The anisotropy in the relaxation time can be presented by the anisotropic dielectric permittivity which is able to be observed through THz spectroscopy. The anormal behaviors above are attributed to the special structure of the water close to the nanotube wall due to the confinement and hydrophobicity of CNT. These studies contribute an important step in understanding the THz experiments of water in nanoscales, and designing a chamber for specific chemical and biological reactions by controlling the diameters and materials of the nanotube.

  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. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Three-Dimensional Analysis of the Lattice Confinement Effect on Ion Dynamics in Condensed Matter and Lattice Effect on the D-D Nuclear Reaction Channel

    SciTech Connect

    Violante, Vittorio; Torre, Amalia; Selvaggi, Giovanna; Miley, George H.

    2001-03-15

    A three-dimensional analysis of the dynamics of hydrogen isotopes confined within a metal lattice, like palladium or nickel, is presented. It is assumed that the concentration of the hydrogen isotopes, as an atomic fraction, is close to unity and that coherent oscillations of the metal atom electrons near to the Fermi level take place. Coherent oscillations of the Fermi-level electrons in the metal lattice can produce an oscillating electric field within the cell and hence produce a radio-frequency oscillation of ions like protons or deuterons. The trajectories of the ions can be studied by means of the equations of motion. The results show that under proper initial conditions, the closest distance of approach between two ions or between an ion and the nucleus of an atom of the host metal lattice can be reduced below 0.1 Angst. An evaluation of the excess of heat production has been done for the D-D reaction within a Pd lattice by approximating the reaction both to an s-wave and a d-wave process, respectively. Last, the effect of the lattice field, which causes the collisions between ions, on the nuclear reaction channel for the D-D reaction is investigated by evaluating the transition probability for a stimulated decay.

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

    PubMed

    Lin, Wen-Chieh; Liu, Yanxi

    2007-05-01

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

  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. Finite-density corrections to the unitary Fermi gas: A lattice perspective from dynamical mean-field theory

    SciTech Connect

    Privitera, Antonio; Capone, Massimo; Castellani, Claudio

    2010-01-01

    We investigate the approach to the universal regime of the dilute unitary Fermi gas as the density is reduced to zero in a lattice model. To this end we study the chemical potential, superfluid order parameter and internal energy of the attractive Hubbard model in three different lattices with densities of states (DOSs) which share the same low-energy behavior of fermions in three-dimensional free space: a cubic lattice, a 'Bethe lattice' with a semicircular DOS, and a 'lattice gas' with parabolic dispersion and a sharp energy cutoff that ensures the normalization of the DOS. The model is solved using dynamical mean-field theory, that treats directly the thermodynamic limit and arbitrarily low densities, eliminating finite-size effects. At densities on the order of one fermion per site the lattice and its specific form dominate the results. The evolution to the low-density limit is smooth and it does not allow to define an unambiguous low-density regime. Such finite-density effects are significantly reduced using the lattice gas, and they are maximal for the three-dimensional cubic lattice. Even though dynamical mean-field theory is bound to reduce to the more standard static mean field in the limit of zero density due to the local nature of the self-energy and of the vertex functions, it compares well with accurate Monte Carlo simulations down to the lowest densities accessible to the latter.

  1. 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.

  2. 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.

  3. 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

  4. 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.

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

    DOE PAGES

    Martinez, Angel; Smalyukh, Ivan I.

    2015-02-12

    Oscillatory and excitable systems very 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 topologicalmore » 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. Finally, we uncover underpinning physical mechanisms and discuss potential uses.« less

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

    SciTech Connect

    Martinez, Angel; Smalyukh, Ivan I.

    2015-02-12

    Oscillatory and excitable systems very 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. Finally, we uncover underpinning physical mechanisms and discuss potential uses.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  8. Static and dynamic properties of strongly correlated lattice models under electric fields (Dynamical Mean Field Theory approach)

    NASA Astrophysics Data System (ADS)

    Joura, Alexander V.

    In this thesis we study the Falicov-Kimball model within the framework of Dynamical Mean Field Theory (DMFT). We derive expressions for the electrical conductivity, electronic thermal conductivity, Seebeck coefficient (thermopower) and thermoelectric figure of merit (ZT) for the infinite dimensional hypercubic lattice and the Bethe lattice of infinite connectivity within linear response theory. We use these formulas to numerically calculate thermoelectric properties of the model away from half-filling. We also derive explicit analytic formulas for the retarded Green's function, the retarded self-energy and the relaxation time near the pole in the insulating regime on the hypercubic lattice. Using these results we compare thermal and electric transport properties of the correlated insulator to that of a generic insulator in the small temperature regime. Using analytic expressions for the self-energy near the pole in the insulator phase, we derive analytic formulas for the metal-insulator transition Ucr on the hypercubic lattice. For the Bethe lattice we derive explicit analytic formulas for the electric conductivity, the electronic part of the thermal conductivity, the Seebeck coefficient, the Lorentz number and the figure of merit in the low temperature limit. We also examine the problem of calculating the density of states for single-band lattice Hamiltonians with an applied constant and uniform external electric field, when the field is large enough that nonlinear effects are important. To do this we develop a general formalism (based on the nonequilibrium Kadanoff-Baym-Keldysh theory), which can be applied to a wide variety of different many-body Hamiltonians. We assume that the electric field was turned on in the distant past, so the system has reached the steady state. We present numerical solutions of the equations derived for the Falicov-Kimball model within the framework of dynamical mean-field theory. Finally, nonequilibrium properties of the Hubbard model

  9. 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.

  10. Dynamical and energetic instabilities of F = 2 spinor Bose-Einstein condensates in an optical lattice

    NASA Astrophysics Data System (ADS)

    Wang, Deng-Shan; Shi, Yu-Ren; Feng, Wen-Xing; Wen, Lin

    2017-08-01

    The dynamical and energetic instabilities of the F = 2 spinor Bose-Einstein condensates in an optical lattice are investigated theoretically and numerically. By analyzing the dynamical response of different carrier waves to an additional linear perturbation, we obtain the instability criteria for the ferromagnetic, uniaxial nematic, biaxial nematic and cyclic states, respectively. When an external magnetic field is taken into account, we find that the linear or quadratic Zeeman effects obviously affect the dynamical instability properties of uniaxial nematic, biaxial nematic and cyclic states, but not for the ferromagnetic one. In particular, it is found that the faster moving F = 2 spinor BEC has a larger energetic instability region than lower one in all the four states. In addition, it is seen that for most states there probably exists a critical value kc > 0, for which k >kc causes the energetic instability to arise under appreciative parameters.

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  12. 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.

  13. 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.

  14. Dynamics of quantum coherence in two-dimensional quantum walk on finite lattices

    NASA Astrophysics Data System (ADS)

    He, Zhimin; Huang, Zhiming; Situ, Haozhen

    2017-07-01

    We study the dynamics of the l1 norm coherence in a two-dimensional quantum walk on finite lattices with four-dimensional (4D) and two-dimensional (2D) coins. It is observed that the boundaries suppress the growth of coherence of both the whole system and the position subsystem. The coherence of the quantum walk with a 2D coin is larger than that of the quantum walk with a 4D coin when it stabilizes after a number of steps. We also analyze the influence of two kinds of noise, i.e., broken links and lattice congestion, on the coherence of a bounded quantum walk. Experimental results show that both the broken links and the lattice congestion with low probability slightly increase the coherence of the whole system and the position subsystem. However, a high noise level significantly suppresses the growth of coherence, especially for static noise. The coherence of the coin subsystem is also analyzed and we find that the boundaries result in a large fluctuation of coherence of the coin subsystem.

  15. Lattice dynamics of Dirac node-line semimetal ZrSiS

    NASA Astrophysics Data System (ADS)

    Zhou, Wei; Gao, Heng; Zhang, Junran; Fang, Ruiyang; Song, Hao; Hu, Tao; Stroppa, Alessandro; Li, Ling; Wang, Xuefeng; Ruan, Shuangchen; Ren, Wei

    2017-08-01

    We report a comprehensive study of lattice dynamics of the Dirac node-line semimetal ZrSiS single crystal by Raman spectroscopy and first-principles calculations. The weak covalent bonding between ZrSiS layers is confirmed by the absence of low-frequency shear or breathing Raman modes down to 15 c m-1 . All six Raman-active optical phonons are identified at 300 K, whose energies and symmetries match our phonon-dispersion calculations and polarized Raman measurements. The thermodynamic stability is verified from 77 to 300 K, and, with increasing temperature, sizable softening of Raman modes is observed with broadened profiles. The first-order temperature coefficients are found to be linearly dependent on temperature. Furthermore, using multiple excitation laser wavelengths of 488, 514.5, 568, 647, and 785 nm, we find that three out-of-plane Raman modes are all nondispersive, and their normalized intensity resonances at different laser energies can be attributed to the different interband transitions. Our work provides detailed information of ZrSiS lattice vibrations, as well as the coupling between ZrSiS lattice vibrations and its electronic states.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Lattice dynamics and thermodynamics of hexagonal-close-packed iron at high temperatures and pressures

    NASA Astrophysics Data System (ADS)

    Sha, X.; Cohen, R. E.

    2005-05-01

    We performed linear-response Linear-Muffin-Tin-Orbital (LMTO) calculations to understand and predict the lattice dynamical and thermal properties of hexagonal-close-packed iron at high temperatures and pressures. The phonon dispersion and phonon density of states have been calculated at different volumes and various c/a axial ratios, which show good agreements with available experimental data. We also calculated the thermal conductivity and electrical resistivity at different pressure. We derived the Hemlmholtz free energy functionals based on the LMTO calculations, and have further applied to establish the thermal equation of state, bulk modulus K0, dK0/dT, and thermal expansion coefficients at high pressures and temperatures. The variations of c/a ratios with temperature and pressure have been predicted. We also used the particle-in-cell approach to examine the thermal properties based on tight-binding total energy calculations, and made a detailed comparison with lattice dynamics calculations and experiment. The influence of anharmonic effects has been examined. This work was supported by US Department of Energy ASCI/ASAP subcontract to Caltech, Grant DOE W-7405-ENG-48 (to REC).

  12. Critical dynamics of the jamming transition in one-dimensional nonequilibrium lattice-gas models.

    PubMed

    Priyanka; Jain, Kavita

    2016-04-01

    We consider several one-dimensional driven lattice-gas models that show a phase transition in the stationary state between a high-density fluid phase in which the typical length of a hole cluster is of order unity and a low-density jammed phase where a hole cluster of macroscopic length forms in front of a particle. Using a hydrodynamic equation for an interface growth model obtained from the driven lattice-gas models of interest here, we find that in the fluid phase, the roughness exponent and the dynamic exponent that, respectively, characterize the scaling of the saturation width and the relaxation time of the interface with the system size are given by the Kardar-Parisi-Zhang exponents. However, at the critical point, we show analytically that when the equal-time density-density correlation function decays slower than inverse distance, the roughness exponent varies continuously with a parameter in the hop rates, but it is one-half otherwise. Using these results and numerical simulations for the density-density autocorrelation function, we further find that the dynamic exponent z=3/2 in all cases.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Electron spin dynamics and spin–lattice relaxation of trityl radicals in frozen solutions†

    PubMed Central

    Chen, Hanjiao; Maryasov, Alexander G.; Rogozhnikova, Olga Yu.; Trukhin, Dmitry V.; Tormyshev, Victor M.

    2017-01-01

    Electron spin–lattice relaxation of two trityl radicals, d24-OX063 and Finland trityl, were studied under conditions relevant to their use in dissolution dynamic nuclear polarization (DNP). The dependence of relaxation kinetics on temperature up to 100 K and on concentration up to 60 mM was obtained at X- and W-bands (0.35 and 3.5 Tesla, respectively). The relaxation is quite similar at both bands and for both trityl radicals. At concentrations typical for DNP, relaxation is mediated by excitation transfer and spin-diffusion to fast-relaxing centers identified as triads of trityl radicals that spontaneously form in the frozen samples. These centers relax by an Orbach–Aminov mechanism and determine the relaxation, saturation and electron spin dynamics during DNP. PMID:27560644

  18. Communication: Heterogeneous water dynamics on a clathrate hydrate lattice detected by multidimensional oxygen nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Adjei-Acheamfour, Mischa; Storek, Michael; Böhmer, Roland

    2017-05-01

    Previous deuteron nuclear magnetic resonance studies revealed conflicting evidence regarding the possible motional heterogeneity of the water dynamics on the hydrate lattice of an ice-like crystal. Using oxygen-17 nuclei as a sensitive quadrupolar probe, the reorientational two-time correlation function displays a clear nonexponentiality. To check whether this dispersive behavior is a consequence of dynamic heterogeneity or rather of an intrinsic nonexponentiality, a multidimensional, four-time magnetic resonance experiment was devised that is generally applicable to strongly quadrupolarly perturbed half-integer nuclei such as oxygen-17. Measurements of an appropriate four-time function demonstrate that it is possible to select a subensemble of slow water molecules. Its mean time scale is compared to theoretical predictions and evidence for significant motional heterogeneity is found.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

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

    PubMed Central

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

    2016-01-01

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

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

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

    PubMed

    Choudhary, Ashu; Chandra, Amalendu

    2016-02-17

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

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

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

    PubMed

    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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Three-dimensional simulation of bubble dynamics in a narrow pipe using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Shi, D. Y.; Wang, Z. K.; Zhang, A. M.

    2015-01-01

    In the paper, a three-dimensional model of a gravity-driven bubble rising in a narrow pipe filled with viscous liquid is built using the lattice Boltzmann method. On the Cartesian grid, the free-energy multiphase lattice Boltzmann model and the no-slip bounce-back scheme are combined together to implement the bubble interface and the solid boundary treatment, respectively. To start with, the Laplace law for bubble interface is verified with the newly built model in this paper. Then the cases where the pipe with the radius 1.2 to 2.5 times the bubble radius are carried out to investigate the effects of pipe dimension on the bubble motion, including rising velocity, deformation and jet formation. Moreover, the asymmetric characteristics of bubble biases the centre axle are explored further. The results show that the boundary condition effect consisting of the pipe dimension and the offset of bubble biasing the centre axle is of great significance to the bubble dynamics in a narrow pipe. The former factor mostly affect the velocity characteristics of the bubble, while the latter one mostly focuses on the bubble deformation and trajectory.

  2. 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.

  3. 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.

  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. 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.

  6. 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.

  7. 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.

  8. Anisotropic heat transport in nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation.

    PubMed

    Eslami, Hossein; Mohammadzadeh, Laila; Mehdipour, Nargess

    2012-03-14

    While polymers are known as thermal insulators, recent studies show that stretched single chains of polymers have a very high thermal conductivity. In this work, our new simulation scheme for simulation of heat flow in nanoconfined fluids [H. Eslami, L. Mohammadzadeh, and N. Mehdipour, J. Chem. Phys. 135, 064703 (2011)] is employed to study the effect of chain ordering (stretching) on the rate of heat transfer in polyamide-6,6 nanoconfined between graphene surfaces. Our results for the heat flow in the parallel direction (the plane of surfaces) show that the coefficient of thermal conductivity depends on the intersurface distance and is much higher than that of the bulk polymer. A comparison of results in this work with our former findings on the heat flow in the perpendicular direction, with the coefficient of heat conductivity less than the bulk sample, reveal that well-organized polymer layers between the confining surfaces show an anisotropic heat conduction; the heat conduction in the direction parallel to the surfaces is much higher than that in the perpendicular direction. The origin of such anisotropy in nanometric heat flow is shown to be the dramatic anisotropy in chain conformations (chain stretching) beside the confining surfaces. The results indicate that the coefficients of heat conductivity in both directions, normal and parallel to the surfaces, depend on the degree of polymer layering between the surfaces and the pore width.

  9. 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.

  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. 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

  13. Lattice dynamics of cobalt-deficient CoO from first principles

    NASA Astrophysics Data System (ADS)

    Wdowik, U. D.; Parlinski, K.

    2008-12-01

    Ab initio calculated Hellmann-Feynman forces were used to investigate an influence of vacancies on the lattice dynamics of a charge-transfer insulator CoO. Electron correlations were taken into account by applying the Hubbard potential U and the exchange interaction J . Vacancies of concentrations of 3% and 6% were introduced into the cobalt sublattice. For structures with defects the phonon density of states and the phonon-dispersion relations were calculated. Vacancies influence predominantly the optical phonon vibrations. The increasing nonstoichiometry decreases the TO frequencies and increases the LO frequencies, while the long-wavelength acoustic phonons do not experience changes. The mean-squared vibrational amplitudes of both cobalt and oxygen increase with the increasing concentration of cobalt vacancies. Results of the calculations are compared to the existing experimental data.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Nanoflows through disordered media: A joint lattice Boltzmann and molecular dynamics investigation

    NASA Astrophysics Data System (ADS)

    Russo, J.; Horbach, J.; Sciortino, F.; Succi, S.

    2010-02-01

    We investigate nanoflows through dilute disordered media by means of joint lattice Boltzmann (LB) and molecular dynamics (MD) simulations —when the size of the obstacles is comparable to the size of the flowing particles— for randomly located spheres and for a correlated particle-gel. In both cases at sufficiently low solid fraction, Φ<0.01, LB and MD provide similar values of the permeability. However, for Φ>0.01, MD shows that molecular-size effects lead to a decrease of the permeability, as compared to the Navier-Stokes predictions. For gels, the simulations highlights a surplus of permeability, which can be accommodated within a rescaling of the effective radius of the gel monomers.

  2. 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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

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

  5. Structural discrimination via density functional theory and lattice dynamics: Monoclinic Mg2NiH4

    NASA Astrophysics Data System (ADS)

    Herbst, J. F.; Hector, L. G., Jr.

    2009-04-01

    Two distinct crystal structures for the monoclinic, low-temperature phase of Mg2NiH4 , which we designate as LTI and LTII, are available in the published literature. We demonstrate that density functional theory and lattice dynamics can easily identify LTII as the preferable structure at two levels of inquiry. First, enthalpies of formation ΔH calculated using three different forms for the exchange-correlation energy functional are in better agreement with experiment for LTII. Second, the phonon spectrum calculated for LTII contains no anomalies while that for LTI exhibits a variety of soft modes. By analyzing the soft modes in LTI as well as those we find for the known CaMgNiH4 structure with Ca replaced by Mg we derive a crystal structure that closely approximates LTII.

  6. Strained rocksalt ScN: ab initio studies of electronic structure and lattice-dynamical properties

    NASA Astrophysics Data System (ADS)

    Ahmad, Sohail; Bouarissa, Nadir

    2017-05-01

    Generalized gradient approximation calculations are performed to determine electronic and lattice vibration properties of unstrained and strained rocksalt scandium nitride (ScN). In agreement with earlier studies, our results reveal that unstrained rocksalt ScN is an indirect gap semiconductor from the valence band at Γ point to the conduction band at the X point. The effect of strain is found to have a large variation of energy band gaps and optical phonon frequencies. A large longitudinal and transverse optical phonon frequencies splitting is noted for the material of interest suggesting thus a remarkable dynamic ionicity of rocksalt ScN which varies significantly when ScN is strained. This can lead to engineering novel behaviors and holds promise for new technological applications.

  7. 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.

  8. 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.

  9. Event-by-Event Anisotropic Flow in Heavy-ion Collisions from Combined Yang-Mills and Viscous Fluid Dynamics

    NASA Astrophysics Data System (ADS)

    Gale, Charles; Jeon, Sangyong; Schenke, Björn; Tribedy, Prithwish; Venugopalan, Raju

    2013-01-01

    Anisotropic flow coefficients v1-v5 in heavy ion collisions are computed by combining a classical Yang-Mills description of the early time Glasma flow with the subsequent relativistic viscous hydrodynamic evolution of matter through the quark-gluon plasma and hadron gas phases. The Glasma dynamics, as realized in the impact parameter dependent Glasma (IP-Glasma) model, takes into account event-by-event geometric fluctuations in nucleon positions and intrinsic subnucleon scale color charge fluctuations; the preequilibrium flow of matter is then matched to the music algorithm describing viscous hydrodynamic flow and particle production at freeze-out. The IP-Glasma+MUSIC model describes well both transverse momentum dependent and integrated vn data measured at the Large Hadron Collider and the Relativistic Heavy Ion Collider. The model also reproduces the event-by-event distributions of v2, v3 and v4 measured by the ATLAS Collaboration. The implications of our results for better understanding of the dynamics of the Glasma and for the extraction of transport properties of the quark-gluon plasma are outlined.

  10. 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

  11. 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)].

  12. 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.

  13. Surfactant effects on droplet dynamics and deposition patterns: a lattice gas model.

    PubMed

    Jung, Narina; Seo, Hae Won; Leo, Perry H; Kim, Jaeup; Kim, Pilwon; Yoo, Chun Sang

    2017-09-12

    A coarse-grained lattice gas model is developed to study pattern forming processes in drying drops containing surfactant. By performing Monte Carlo simulations of the model, the coupled dynamics of surfactant and liquid evaporation and the resulting oscillatory dynamics at the contact line are elucidated. We show that the coupled drop dynamics and the resulting final deposition patterns can be altered by adsorption kinetics. For slow adsorption rates, surfactant molecules recirculate along with colloidal particles and the area covered by the surfactant on the surface grows from the contact line as the initial concentration of the surfactant increases. This leads to coffee-ring patterns with wide rim areas upon drying or to multi-ring patterns depending on the surfactant concentration. For fast adsorption rates, a surfactant skin covers the entire surface area during the early phase of evaporation. This suppresses the coffee ring effect, and uniform patterns are obtained independent of surfactant concentration. The results suggest that the distribution of surfactant on the surface is critical in determining final deposition patterns and that understanding of the skin-forming process of the surfactant on the surface can help in manipulating the delicate pattern forming process of particles in evaporating drops.

  14. Wetting dynamics and particle deposition for an evaporating colloidal drop: A lattice Boltzmann study

    NASA Astrophysics Data System (ADS)

    Joshi, Abhijit S.; Sun, Ying

    2010-10-01

    A three-dimensional lattice Boltzmann method (LBM) has been developed for multiphase (liquid and vapor) flows with solid particles suspended within the liquid phases. The method generalizes our recent two-dimensional model [A. Joshi and Y. Sun, Phys. Rev. E 79, 066703 (2009)10.1103/PhysRevE.79.066703] to three dimensions, extends the implicit scheme presented therein to include interparticle forces and introduces an evaporation model to simulate drying of the colloidal drop. The LBM is used to examine the dynamical wetting behavior of drops containing suspended solid particles on homogeneous and patterned substrates. The influence of the particle volume fraction and particle size on the drop spreading dynamics is studied as is the final deposition of suspended particles on the substrate after the carrier liquid evaporates. The final particle deposition can be controlled by substrate patterning, adjusting the substrate surface energies and by the rate of evaporation. Some of the envisioned applications of the model are to develop a fundamental understanding of colloidal drop dynamics, predict particle deposition during inkjet printing of functional materials and to simulate the drying of liquids in porous media.

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

    NASA Astrophysics Data System (ADS)

    Lyu, Dandan; Li, Shaofan

    2017-10-01

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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Direct characterization of photoinduced lattice dynamics in BaFe2As2

    SciTech Connect

    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.

  2. 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

  3. Anisotropic dynamic changes in the pore network structure, fluid diffusion and fluid flow in articular cartilage under compression.

    PubMed

    Greene, George W; Zappone, Bruno; Söderman, Olle; Topgaard, Daniel; Rata, Gabriel; Zeng, Hongbo; Israelachvili, Jacob N

    2010-04-01

    A compression cell designed to fit inside an NMR spectrometer was used to investigate the in situ mechanical strain response, structural changes to the internal pore structure, and the diffusion and flow of interstitial water in full-thickness cartilage samples as it was deforming dynamically under a constant compressive load (pressure). We distinguish between the hydrostatic pressure acting on the interstitial fluid and the pore pressure acting on the cartilage fibril network. Our results show that properties related to the pore matrix microstructure such as diffusion and hydraulic conductivity are strongly influenced by the hydrostatic pressure in the interstitial fluid of the dynamically deforming cartilage which differ significantly from the properties measured under static i.e. equilibrium loading conditions (when the hydrostatic pressure has relaxed back to zero). The magnitude of the hydrostatic fluid pressure also appears to affect the way cartilage's pore matrix changes during deformation with implications for the diffusion and flow-driven fluid transport through the deforming pore matrix. We also show strong evidence for a highly anisotropic pore structure and deformational dynamics that allows cartilage to deform without significantly altering the axial porosity of the matrix even at very large strains. The insensitivity of the axial porosity to compressive strain may be playing a critical function in directing the flow of pressurized interstitial fluid in the compressed cartilage to the surface, to support the load, and provide a protective interfacial fluid film that 'weeps' out from the deforming tissue and thereby enhances the (elasto)hydrodynamic efficacy of sliding joints. Our results appear to show a close synergy between the structure of cartilage and both the hydrodynamic and boundary lubrication mechanisms. Copyright 2010 Elsevier Ltd. All rights reserved.

  4. 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.

  5. Phase separation dynamics of polydisperse colloids: a mean-field lattice-gas theory.

    PubMed

    de Castro, Pablo; Sollich, Peter

    2017-08-23

    New insights into phase separation in colloidal suspensions are provided via a dynamical theory based on the polydisperse lattice-gas model. The model gives a simplified description of polydisperse colloids, incorporating a hard-core repulsion combined with polydispersity in the strength of the attraction between neighbouring particles. Our mean-field equations describe the local concentration evolution for each of an arbitrary number of species, and for an arbitrary overall composition of the system. We focus on the predictions for the dynamics of colloidal gas-liquid phase separation after a quench into the coexistence region. The critical point and the relevant spinodal curves are determined analytically, with the latter depending only on three moments of the overall composition. The results for the early-time spinodal dynamics show qualitative changes as one crosses a 'quenched' spinodal that excludes fractionation and so allows only density fluctuations at fixed composition. This effect occurs for dense systems, in agreement with a conjecture by Warren that, at high density, fractionation should be generically slow because it requires inter-diffusion of particles. We verify this conclusion by showing that the observed qualitative changes disappear when direct particle-particle swaps are allowed in the dynamics. Finally, the rich behaviour beyond the spinodal regime is examined, where we find that the evaporation of gas bubbles with strongly fractionated interfaces causes long-lived composition heterogeneities in the liquid phase; we introduce a two-dimensional density histogram method that allows such effects to be easily visualized for an arbitrary number of particle species.

  6. 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.

  7. 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.

  8. Lattice dynamics in monolayer and few-layer SnSe2

    NASA Astrophysics Data System (ADS)

    Zhou, Wei; Yu, Zhenhai; Song, Hao; Fang, Ruiyang; Wu, Zhangting; Li, Ling; Ni, Zhenhua; Ren, Wei; Wang, Lin; Ruan, Shuangchen

    2017-07-01

    Hexagonal tin diselenide (6 Hb -SnSe2 ), a two-dimensional (2D) layered metal dichalcogenide from the IVA and VIA groups, has recently drawn numerous attention in 2D nano-optoelectronics. In this paper, we investigate characteristic lattice dynamics of mechanically exfoliated mono- and few-layer 6 Hb -SnSe2 samples by Raman spectroscopy. Bulk SnSe2 has all four Raman active modes of low-frequency shear Eg2 and layer-breathing A1g 2 modes, and high-frequency intralayer vibrational Eg1 and A1g 1 modes observed around 18.9, 33.6, 107.9, and 182.1 c m-1 , respectively. From polarized Raman measurements, we find that Eg1 mode intensity is independent of polarization configuration and increases linearly with layer number, which provides an effective approach to determine sample thickness. From low-temperature Raman measurements, Eg1 and A1g 1 mode temperature coefficients of one-layer, three-layer, and bulk SnSe2 are around -0.018 and -0.014 c m-1/K , whereas they have almost zero values for low-frequency Eg2 and A1g 2 modes of bulk SnSe2 due to different thermal responses of intralayer and interlayer vibrations. Using multiple excitation laser lines of 488, 514.5, 568, 647, and 785 nm, Eg1 and A1g 1 mode intensities of bulk SnSe2 have a similar trend with weak maxima around 2.41 eV. Our work provides valuable information about SnSe2 lattice vibrations for further fundamental research and potential applications in 2D devices such as thermoelectric and infrared light detectors.

  9. Combining molecular dynamics with Lattice Boltzmann: a hybrid method for the simulation of (charged) colloidal systems.

    PubMed

    Chatterji, Apratim; Horbach, Jürgen

    2005-05-08

    We present a hybrid method for the simulation of colloidal systems that combines molecular dynamics (MD) with the Lattice Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are propagated via MD and they are coupled to the LB fluid by viscous forces. With respect to the LB fluid, the colloids are represented by uniformly distributed points on a sphere. Each such point [with a velocity V(r) at any off-lattice position r] is interacting with the neighboring eight LB nodes by a frictional force F = xi0(V(r)-u(r)), with xi0 being a friction coefficient and u(r) being the velocity of the fluid at the position r. Thermal fluctuations are introduced in the framework of fluctuating hydrodynamics. This coupling scheme has been proposed recently for polymer systems by Ahlrichs and Dunweg [J. Chem. Phys. 111, 8225 (1999)]. We investigate several properties of a single colloidal particle in a LB fluid, namely, the effective Stokes friction and long-time tails in the autocorrelation functions for the translational and rotational velocity. Moreover, a charged colloidal system is considered consisting of a macroion, counterions, and coions that are coupled to a LB fluid. We study the behavior of the ions in a constant electric field. In particular, an estimate of the effective charge of the macroion is yielded from the number of counterions that move with the macroion in the direction of the electric field.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    Pravinraj, T.; Patrikar, Rajendra

    2017-07-01

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

  12. 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.

  13. Using Molecular Dynamics to Calculate the Lattice Thermal Conductivity of Lower Mantle Minerals with Impurities

    NASA Astrophysics Data System (ADS)

    Todd, B.; Stackhouse, S.; Walker, A.; Mound, J. E.

    2016-12-01

    Thermal conductivity is a key parameter for Earth models involving heat flow across the core-mantle boundary. It is not currently possible to measure the thermal conductivity of minerals at lower mantle temperatures, meaning that lower temperature experimental values must be extrapolated, introducing considerable uncertainty. Furthermore, the effect of impurities, such as Fe and Al, is poorly constrained. In view of this, we use two complementary theoretical methods to determine the lattice thermal conductivity of (Fe,Mg)SiO3 bridgmanite, with varying concentration and distribution of Fe impurities. First, we utilise the direct method (non-equilibrium molecular dynamics), which allows thermal conductivity to be calculated, via Fourier's law, from the ratio of an imposed heat-flux and induced thermal gradient. Second, equilibrium molecular dynamics is employed to measure the time-dependence of instantaneous heat-flux variations, which are related to thermal conductivity via the Green-Kubo equation. We find that both methods have finite-size effects, which must be resolved before considering the important issue of impurity content. These effects are assessed using interatomic potentials, in order to reach the requisite large simulation sizes (up to approximately 60,000 atoms) on a reasonable timescale. Our work provides a systematic study of the effects to consider when calculating the thermal conductivity of minerals at lower mantle conditions.

  14. 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.

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

    DOE PAGES

    Lee, W. S.; Kung, Y. F.; Moritz, B.; ...

    2017-03-13

    Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La1.75 Sr0.25 NiO4, 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Estimation of anisotropic permeability in trabecular bone based on microCT imaging and pore-scale fluid dynamics simulations.

    PubMed

    Daish, C; Blanchard, R; Gulati, K; Losic, D; Findlay, D; Harvie, D J E; Pivonka, P

    2017-06-01

    In this paper, a comprehensive framework is proposed to estimate the anisotropic permeability matrix in trabecular bone specimens based on micro-computed tomography (microCT) imaging combined with pore-scale fluid dynamics simulations. Two essential steps in the proposed methodology are the selection of (i) a representative volume element (RVE) for calculation of trabecular bone permeability and (ii) a converged mesh for accurate calculation of pore fluid flow properties. Accurate estimates of trabecular bone porosities are obtained using a microCT image resolution of approximately 10 μm. We show that a trabecular bone RVE in the order of 2 × 2 × 2 mm(3) is most suitable. Mesh convergence studies show that accurate fluid flow properties are obtained for a mesh size above 125,000 elements. Volume averaging of the pore-scale fluid flow properties allows calculation of the apparent permeability matrix of trabecular bone specimens. For the four specimens chosen, our numerical results show that the so obtained permeability coefficients are in excellent agreement with previously reported experimental data for both human and bovine trabecular bone samples. We also identified that bone samples taken from long bones generally exhibit a larger permeability in the longitudinal direction. The fact that all coefficients of the permeability matrix were different from zero indicates that bone samples are generally not harvested in the principal flow directions. The full permeability matrix was diagonalized by calculating the eigenvalues, while the eigenvectors showed how strongly the bone sample's orientations deviated from the principal flow directions. Porosity values of the four bone specimens range from 0.83 to 0.86, with a low standard deviation of ± 0.016, principal permeability values range from 0.22 to 1.45 ⋅ 10( -8) m(2), with a high standard deviation of ± 0.33. Also, the anisotropic ratio ranged from 0.27 to 0.83, with high standard deviation. These