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Sample records for bcc lattices

  1. Effect of lattice vibrations on magnetic phase transition in BCC Iron

    SciTech Connect

    Yin, Junqi; Eisenbach, Markus; Rusanu, Aurelian; Nicholson, Don M

    2012-01-01

    A Heisenberg model of exchange is built from first-principle calculations, with the pair-exchange parameters fitted as a function of both the interatomic distance and local environment parameters (i.e., the shell number, the atomic volume, and the local displacement). Monte Carlo simulations are performed to study the effect of lattice vibrations on the magnetic phase transition in BCC iron. It is shown that our model provides a transition temperature and specific heat coinciding with the measurements, and critical exponents consistent with those of 3D Heisenberg Universality.

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

    NASA Astrophysics Data System (ADS)

    Wen, Haohua; Woo, C. H.

    2016-03-01

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

  3. Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method

    NASA Astrophysics Data System (ADS)

    Jacobs, Michel H. G.; Schmid-Fetzer, Rainer

    2010-12-01

    We use a lattice vibrational technique to derive thermophysical and thermochemical properties of the pure elements aluminum and iron in pressure-temperature space. This semi-empirical technique is based on either the Mie-Grüneisen-Debye (MGD) approach or an extension of Kieffer's model to incorporate details of the phonon spectrum. It includes treatment of intrinsic anharmonicity, electronic effects based on the free electron gas model, and magnetic effects based on the Calphad approach. We show that Keane's equation of state for the static lattice is better suitable to represent thermodynamic data for aluminum from 1 bar to pressures in the multi-megabar region relative to Vinet's universal and the Birch-Murnaghan equation of state. It appears that the MGD and Mie-Grüneisen-Kieffer approach produce similar results, but that the last one better represents heat capacity below room temperature. For iron we show that the high temperature behavior of thermal expansivity can be explained within the Calphad approach by a pressure-dependent Curie temperature with a slope between -1 and 0 K/GPa.

  4. Metastable bcc phase formation in the Nb-Cr system

    SciTech Connect

    Thoma, D.J.; Schwarz, R.B.; Perepezko, J.H.; Plantz, D.H.

    1993-08-01

    Extended metastable bcc solid solutions of Nb-Xat.%Cr (X = 35, 50, 57, 77, 82, and 94) were synthesized by two-anvil splat-quenching. In addition, bcc (Nb-67at.%Cr) was prepared by mechanically alloying mixtures of niobium and chromium powders. The lattice parameters were measured by X-ray diffraction and the Young`s moduli were measured by low-load microindentation. The composition dependence of the lattice parameters and elastic moduli show a positive deviation with respect to a rule of mixtures. During continuous heating at 15C/min., the metastable precursor bcc phases decomposed at temperatures above 750C to uniformly refined microstructures.

  5. Structural transformation between bcc and fcc in Fe-Ni nanoparticle during heating process

    NASA Astrophysics Data System (ADS)

    Li, Guojian; Sui, Xudong; Qin, Xuesi; Ma, Yonghui; Wang, Kai; Wang, Qiang

    2016-10-01

    Phase transformation between bcc and fcc in Fe-Ni nanoparticle has been studied by using molecular dynamics simulation with an embedded atom method. The transformation has been explored by designing the nanoparticles with different initial structures, sizes and elemental distributions at various Ni concentrations. The results show that the structural transformation is strongly related to the Ni content and elemental distribution. Initial fcc structure transforms to bcc for a lower Ni content and bcc transforms to fcc for a higher Ni content. The transformation is accompanied with a sharp reduction in energy even for the nanoparticle with a large size. Furthermore, lattice distortion first occurs before the transformation. The transformation from fcc to bcc is occurred by elongating fcc (100) to bcc (110) and that from bcc to fcc by compressing bcc (110) to fcc (100). The reason is that the nanoparticle has a low energy state for bcc structure with a lower Ni content and also for fcc structure with a higher Ni content. The coexistence of bcc and fcc phases appears with the change of elemental distribution.

  6. Inert gas bubbles in bcc Fe

    NASA Astrophysics Data System (ADS)

    Gai, Xiao; Smith, Roger; Kenny, S. D.

    2016-03-01

    The properties of inert gas bubbles in bcc Fe is examined using a combination of static energy minimisation, molecular dynamics and barrier searching methods with empirical potentials. Static energy minimisation techniques indicate that for small Ar and Xe bubbles, the preferred gas to vacancy ratio at 0 K is about 1:1 for Ar and varies between 0.5:1 and 0.9:1 for Xe. In contrast to interstitial He atoms and small He interstitial clusters, which are highly mobile in the lattice, Ar and Xe atoms prefer to occupy substitutional sites and any interstitials present in the lattice soon displace Fe atoms and become substitutional. If a pre-existing bubble is present then there is a capture radius around a bubble which extends up to the 6th neighbour position. Collision cascades can also enlarge an existing bubble by the capture of vacancies. Ar and Xe can diffuse through the lattice through vacancy driven mechanisms but with relatively high energy barriers of 1.8 and 2.0 eV respectively. This indicates that Ar and Xe bubbles are much harder to form than bubbles of He and that such gases produced in a nuclear reaction would more likely be dispersed at substitutional sites without the help of increased temperature or radiation-driven mechanisms.

  7. SAXS studies of the structure of a BCC-ordered block copolymer melt subjected to uniaxial extensional flow

    NASA Astrophysics Data System (ADS)

    Burghardt, Wesley; McCready, Erica

    We report in situ small-angle x-ray scattering (SAXS) investigations of a spherically-ordered block copolymer melt with a low styrene content (13%) resulting in spherical polystyrene microdomains ordered in BCC lattice. Melt annealing after clearing above the ODT produces ordered samples that have a macroscopically random orientation distribution of BCC 'grains'. Melt samples are subjected to uniaxial extensional flow in a counter-rotating drum extensional flow fixture housed in an oven with synchrotron x-ray access. During flow, initially isotropic diffraction rings in SAXS patterns become deformed, reflecting distortion of the BCC lattice. Diffracted intensity also concentrates azimuthally, indicating macroscopic alignment of the BCC lattice. There is evidence that extensional flow leads to progressive disordering of the BCC structure, with loss of higher order peaks and the emergence of a diffuse 'halo' of scattering. While the primary diffraction peak is visible in directions parallel and perpendicular to the stretching direction, the deformation of the lattice d-spacing follows affine deformation. Indications of ordering persist to higher strains in samples stretched at higher extension rates, and evidence of affine lattice deformation persists to very high strains (Hencky

  8. First-principles thermoelasticity of bcc iron under pressure

    NASA Astrophysics Data System (ADS)

    Sha, Xianwei; Cohen, R. E.

    2006-12-01

    We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasiharmonic lattice dynamics. We make detailed comparisons between our calculated elastic moduli and their temperature and pressure dependences with available experimental and theoretical data. The isotropic aggregate sound velocities obtained based on the calculated elastic moduli agree with available ultrasonic and diamond-anvil-cell data. Birch’s law, which assumes a linear increase in sound velocity with increasing atomic density, fails for bcc Fe under extreme conditions. First-principles linear-response lattice dynamics is shown to provide a tractable approach to examine the elasticity of transition metals at high pressures and high temperatures.

  9. First-principles study of interactions between substitutional solutes in bcc iron

    NASA Astrophysics Data System (ADS)

    Gorbatov, O. I.; Delandar, A. Hosseinzadeh; Gornostyrev, Yu N.; Ruban, A. V.; Korzhavyi, P. A.

    2016-07-01

    Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute-solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.

  10. Preparation and characterization of Co single-crystal thin films with hcp, fcc and bcc structures

    SciTech Connect

    Ohtake, Mitsuru; Yabuhara, Osamu; Higuchi, Jumpei; Futamoto, Masaaki

    2011-04-01

    Co crystals with three different structures are realized in the form of single-crystal thin films hetero-epitaxially grown on single-crystal substrates by ultrahigh vacuum rf magnetron sputtering. hcp-, fcc-, and bcc-Co single-crystal films are formed on Cr(211){sub bcc}, Cu(100){sub fcc}, and GaAs(110){sub B3}, respectively. The film growth process is studied by RHEED, and the lattice constants of these Co films are determined by x-ray diffraction. The magnetization properties of these thin films are reflecting the magnetocrystalline anisotropies of Co crystals with the easy magnetization axes along hcp<0001>, fcc<111>, and bcc<100> directions.

  11. Arsenic poisoning of magnetism in bcc cobalt

    NASA Astrophysics Data System (ADS)

    Singh, David J.

    1992-04-01

    Highly converged local spin-density approximation calculations are used to determine the effectiveness of As as a poisoning agent for the magnetism of bcc Co films grown on GaAs. To do this, supercell calculations of the magnetization were performed using an extension of the general potential linearized augmented plane-wave method for Co7As, Co15As, and Co31As. The effect of the nearest-neighbor relaxation around As impurities, calculated using total energy techniques, was included. It is found that substitutional As is moderately effective as a poisoning agent, each As atom contributes a moment of -3.8μB, and this may be important in explaining the discrepancy of 0.2-0.3μB between the calculated magnetization of bcc Co and the measured magnetization of bcc Co films on GaAs.

  12. Combined molecular dynamics-spin dynamics simulations of bcc iron

    SciTech Connect

    Perera, Meewanage Dilina N; Yin, Junqi; Landau, David P; Nicholson, Don M; Stocks, George Malcolm; Eisenbach, Markus; Brown, Greg

    2014-01-01

    Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.

  13. Cascade morphology transition in bcc metals

    NASA Astrophysics Data System (ADS)

    Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas; Stoller, Roger E.; Wirth, Brian D.; Kurtz, Richard J.

    2015-06-01

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (NF ∼ E_MD^b) . Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, μ, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of μ as a function of displacement threshold energy, Ed, is presented for bcc metals.

  14. Heats of formation of bcc binary alloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John; Smith, John R.

    1991-01-01

    The method of Bozzolo, Ferrante and Smith is applied for the calculation of alloy energies for bcc elements. The heat of formation of several alloys is computed with the help of the Connolly-Williams method within the tetrahedron approximation. The dependence of the results on the choice of different sets of ordered structures is discussed.

  15. Multiscale Simulation of Plasticity in bcc Metals

    NASA Astrophysics Data System (ADS)

    Weygand, Daniel; Mrovec, Matous; Hochrainer, Thomas; Gumbsch, Peter

    2015-07-01

    Significant progress in our understanding of plasticity in body-centered cubic (bcc) metals during the last decade has enabled rigorous multiscale modeling based on quantitative physical principles. Significant advances have been made at the atomistic level in the understanding of dislocation core structures and energetics associated with dislocation glide by using high-fidelity models originating from quantum mechanical principles. These simulations revealed important details about the influence of non-Schmid (nonglide) stresses on the mobility of screw dislocations in bcc metals that could be implemented to mesoscopic discrete dislocation simulations with atomistically informed dislocation mobility laws. First applications of dislocation dynamics simulations to studies of plasticity in small-scale bcc single crystals have been performed. Dislocation dynamics simulations inspired the development of continuum models based on advanced 3D dislocation density measures with evolution equations that naturally track dislocation motion. These advances open new opportunities and perspectives for future quantitative and materials-specific multiscale simulation methods to describe plastic deformation in bcc metals and their alloys.

  16. Ab initio search for a high permeability material based on bcc iron

    NASA Astrophysics Data System (ADS)

    Ostanin, S.; Staunton, J. B.; Razee, S. S.; Demangeat, C.; Ginatempo, B.; Bruno, Ezio

    2004-02-01

    Using the fully relativistic spin-polarized Korringa-Kohn-Rostoker method, we study the prototypical soft magnet, bcc iron. We investigate how its magnetic anisotropy (MAE) varies as a function of volume, band filling, and tetragonal distortions of the crystal lattice. We follow the trends of the linear magnetostriction and magnetic permeability. We find that a slight reduction in band filling and modest lattice expansion produces a significant magnetic softening of this model system. We explore whether this situation can be realized by doping bcc Fe with vanadium. Treating the compositional disorder with the coherent potential approximation, we calculate the magnetic anisotropy and magnetostriction trends of iron-rich Fe1-cVc disordered alloys and find the behavior to accord with the predictions from the bcc Fe model. In particular we find that for c≈0.1 the MAE is very small and the linear magnetostriction is zero. We propose Fe0.9V0.1 as a high permeability material. Fair agreement with experimental values for the MAE and magnetostriction of both Fe and FeV is found.

  17. Cascade morphology transition in bcc metals

    SciTech Connect

    Setyawan, Wahyu; Selby, A.; Juslin, Niklas; Stoller, Roger E.; Wirth, Brian D.; Kurtz, Richard J.

    2015-06-10

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, $b$, in the defect production curve as a function of cascade energy ($N_F$$ \\sim$$E_{MD}^b$). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, $\\mu$, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of $\\mu$ as a function of displacement threshold energy, $E_d$, is presented for bcc metals.

  18. Cascade morphology transition in bcc metals.

    PubMed

    Setyawan, Wahyu; Selby, Aaron P; Juslin, Niklas; Stoller, Roger E; Wirth, Brian D; Kurtz, Richard J

    2015-06-10

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (N(F) ~ E(MD)(b)). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, μ, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of μ as a function of displacement threshold energy, E(d), is presented for bcc metals. PMID:25985256

  19. Atomic structure of interphase boundary enclosing bcc precipitate formed in fcc matrix in a Ni-Cr alloy

    SciTech Connect

    Furuhara, T.; Wada, K.; Maki, T.

    1995-08-01

    The atomic structure of the interphase boundary enclosing body-centered cubic (bcc) lath-shape precipitates formed in the face-centered cubic (fcc) matrix of a Ni-45 mass pct Cr alloy was examined by means of conventional and high-resolution transmission electron microscopy (HRTEM). Growth ledges were observed on the broad faces of the laths. The growth ledge terrace (with the macroscopic habit plane {approximately}(112){sub fcc}//(23{bar 1}){sub bcc}) contains a regular array of structural ledges whose terrace is formed by the (111){sub fcc}//(110){sub bcc} planes. A structural ledge has an effective Burgers vector corresponding to an a/12[1{bar 2}1]{sub fcc} transformation dislocation in the fcc {yields} bcc transformation. The side facet (and presumably the growth ledge riser) of the bcc lath contains two distinct types of lattice dislocation accommodating transformation strains. One type is glissile dislocations, which exist on every six layers of parallel close-packed planes. These perfectly accommodate the shear strain caused by the stacking sequence change from fcc to bcc. The second set is sessile misfit dislocations ({approximately}10 nm apart) whose Burgers vector is a/3[111]{sub fcc} = a/2[110]{sub bcc}. These perfectly accommodate the dilatational strain along the direction normal to the parallel close-packed planes. These results demonstrate that the interphase boundaries enclosing the laths are all semicoherent. Nucleation and migration of growth ledges, which are controlled by diffusion of substitutional solute atoms, result in the virtual displacement of transformation dislocations accompanying the climb of sessile misfit dislocations and the glide of glissile dislocations simultaneously. Such a growth mode assures the retention of atomic site correspondence across the growing interface.

  20. Phonon-magnon interactions in BCC iron: A combined molecular and spin dynamics study

    SciTech Connect

    Perera, Meewanage Dilina N; Landau, David P; Nicholson, Don M; Stocks, George Malcolm; Eisenbach, Markus; Yin, Junqi; Brown, Greg

    2014-01-01

    Combining an atomistic many-body potential with a classical spin Hamiltonian pa- rameterized by first principles calculations, molecular-spin dynamics computer sim- ulations were performed to investigate phonon-magnon interactions in BCC iron. Results obtained for spin-spin and density-density dynamic structure factors show that noticeable softening and damping of magnon modes occur due to the presence of lattice vibrations. Furthermore, as a result of the phonon-magnon coupling, addi- tional longitudinal spin wave excitations are observed, with the same frequencies as the longitudinal phonon modes.

  1. An embedded atom potential for bcc iron

    SciTech Connect

    Harrison, R.J.; Voter, A.F.; Shao-Ping Chen

    1988-01-01

    We have used the embedded atom method (EAM) to construct inter atomic potentials for use with bcc iron. Our original motivation for this work was to model the grain boundaries in iron. The version of the EAM we have used is where the total energy is given as the sum of two body terms summed over pairs of atoms i,j, together with an embedding term given by the sum of embedding functions whose arguments are the total electronic charge density at the sites i. A Morse potential with the three parameters v/sub 1/, v/sub 2/ and v/sub 3/, is used to represent the two-body terms. The total electronic charge densities at each individual site which are the arguments of the embedding functions, are obtained from the linear superposition of atomic 4s Slater function charge densities of form. The fifth parameter v/sub 5/ is taken as the cutoff distance for the atomic charge densities and for phi(r/sub ij/), which are adjusted for smoothness at cutoff. The embedding function itself is determined by the fit of the cohesive energy of bcc iron as a function of interatomic distance to the ''universal'' cohesive energy function described by Rose et al. 15 refs., 1 tab.

  2. Shear induced order in SEP diblock copolymer micelles: multiple BCC slip systems

    NASA Astrophysics Data System (ADS)

    Torija, Maria A.; Choi, Soohyung; Bates, Frank S.; Lodge, Timothy P.

    2010-03-01

    Poly(styrene-b-ethylene-alt-propylene) (SEP) diblock copolymers are solvated by squalane leading to glassy poly(styrene) domains dispersed in a viscoelastic medium. For diblocks containing less than about 50% by weight poly(styrene) and at SEP concentrations greater than 6 w. % these mixtures self-assemble into glassy spherical microdomains that order on a body centered cubic (BCC) lattice. We have investigated how polycrystalline configurations respond to large amplitude oscillatory shear as a function of shear rate, strain amplitude and block copolymer composition. Structure was characterized by small-angle X-ray scattering measurements while simultaneously deforming the mixtures with an in-situ rheometer. All three slip systems associated with plastic deformation in BCC metals110<111>,211<111>,321<111>, were identified with the x-ray beam oriented perpendicular to the shear plane. Higher shear rates and larger strain amplitudes produced more slip within the 211<111> system. These results represent one of the most comprehensive assessments of BCC structure in solvated copolymers and will be discussed within the context of the associated linear viscoelastic behavior.

  3. Microstructure-dependent deformation behaviour of bcc-metals - indentation size effect and strain rate sensitivity

    NASA Astrophysics Data System (ADS)

    Maier, Verena; Schunk, Christopher; Göken, Mathias; Durst, Karsten

    2015-06-01

    In this work, the indentation size effect and the influence of the microstructure on the time-dependent deformation behaviour of body-centred cubic (bcc) metals are studied by performing nanoindentation strain rate jump tests at room temperature. During these experiments, the strain rate is abruptly changed, and from the resulting hardness difference the local strain rate sensitivity has been derived. Single-crystalline materials exhibit a strong indentation size effect; ultrafine-grained metals have nearly a depth-independent hardness. Tungsten as a bcc metal shows the opposite behaviour as generally found for face-centered cubic metals. While for UFG-W only slightly enhanced strain rate sensitivity was observed, SX-W exhibits a pronounced influence of the strain rate on the resulting hardness at room temperature. This is due to the effects of the high lattice friction of bcc metals at low temperatures, where the thermally activated motion of screw dislocations is the dominating deformation mechanisms, which causes the enhanced strain rate sensitivity. For the SX-materials, it was found that the degree of the indentation size effect directly correlates with the homologous testing temperature and thus, the material specific parameter of the critical temperature Tc. However, for the resultant strain rate sensitivity no depth-dependent change was found.

  4. Sound velocities of bcc-Fe and Fe0.85Si0.15 alloy at high pressure and temperature

    NASA Astrophysics Data System (ADS)

    Liu, Jin; Lin, Jung-Fu; Alatas, Ahmet; Bi, Wenli

    2014-08-01

    Studying the velocity-density profiles of iron and iron-silicon alloy at high pressures and temperatures is critical for understanding the Earth’s core as well as the interiors of other planetary bodies. Here we have investigated the compressional wave velocity (VP) and density (ρ) profiles of polycrystalline bcc-Fe and Fe0.85Si0.15 alloy (8 wt.% Si) using in situ high-energy resolution inelastic X-ray scattering (HERIX) and synchrotron X-ray diffraction spectroscopies in an externally-heated diamond anvil cell (EHDAC) up to 15 GPa and 700 K. Based on the measured velocity-density (VP-ρ) and velocity-pressure (VP-P) relations of bcc-Fe at simultaneous high pressure and temperature (P-T) conditions, our results show a strong VP reduction at elevated temperatures at a constant density. Comparison of the VP-ρ profiles between the bcc-Fe and bcc-Fe0.85Si0.15 alloy indicates that the alloying effect of additional 8 wt.% Si on the VP-ρ relationship of bcc-Fe is predominant via a constant density decrease of approximately 0.6 g/cm3 (7%). Compared with the literature velocity results for bcc and hcp Fe-Si alloys, the bcc-Fe and Fe-Si alloys exhibit higher VP than their hcp phase counterparts at the given bcc-hcp transition pressures. Our results here strongly support the notion that high temperature has a strong effect on the VP of Fe and that the VP-ρ profile of Fe can be affected by structural and magnetic transitions. Analyses on literature elastic constants of the bcc Fe-Si alloys, as a function of P-T and Si content, show that the bcc phase displays extremely high VP anisotropy of 16-30% and VS splitting anisotropy of 40-90% at high temperatures, while the addition of Si further enhances the anisotropy. Due to the extremely high elastic anisotropy of the bcc Fe-Si alloy, a certain portion of the bcc Fe-Si alloy with the lattice-preferred orientation may produce VP and VS anisotropies to potentially account for the observed seismic anisotropy in the inner core.

  5. Long-Lived Metastable bcc Phase during Ordering of Micelles

    NASA Astrophysics Data System (ADS)

    Bang, Joona; Lodge, Timothy P.

    2005-03-01

    We report a metastable bcc phase that intervenes between a disordered micellar suspension and an fcc crystal in a block copolymer solution. A symmetric poly(styrene-b-isoprene) diblock copolymer in the isoprene-selective solvent squalane at a volume fraction of 0.20 was investigated using small angle x-ray scattering and rheology. Upon heating, the metastable bcc phase nucleates first, and then transforms over the course of hours to the stable fcc phase. At still higher temperatures the fcc phase transforms to an equilibrium bcc phase. The metastability of the bcc phase was confirmed by oscillatory shear and annealing using small angle x-ray scattering. These results constitute an interesting experimental manifestation of Ostwald's step rule, and also support recent theory and simulation results whereby bcc nucleates more readily from a melt of spheres.

  6. Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

    NASA Astrophysics Data System (ADS)

    Wen, Haohua; Woo, C. H.

    2014-12-01

    Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin-lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α-β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected.

  7. Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

    SciTech Connect

    Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

    2013-02-01

    It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.

  8. Lattice Green's functions in all dimensions

    NASA Astrophysics Data System (ADS)

    Guttmann, Anthony J.

    2010-07-01

    We give a systematic treatment of lattice Green's functions (LGF) on the d-dimensional diamond, simple cubic, body-centred cubic and face-centred cubic lattices for arbitrary dimensionality d >= 2 for the first three lattices, and for 2 <= d <= 5 for the hyper-fcc lattice. We show that there is a close connection between the LGF of the d-dimensional hyper-cubic lattice and that of the (d - 1)-dimensional diamond lattice. We give constant-term formulations of LGFs for each of these lattices in all dimensions. Through a still under-developed connection with Mahler measures, we point out an unexpected connection between the coefficients of the sc, bcc and diamond LGFs and some Ramanujan-type formulae for 1/π.

  9. BCC skin cancer diagnosis based on texture analysis techniques

    NASA Astrophysics Data System (ADS)

    Chuang, Shao-Hui; Sun, Xiaoyan; Chang, Wen-Yu; Chen, Gwo-Shing; Huang, Adam; Li, Jiang; McKenzie, Frederic D.

    2011-03-01

    In this paper, we present a texture analysis based method for diagnosing the Basal Cell Carcinoma (BCC) skin cancer using optical images taken from the suspicious skin regions. We first extracted the Run Length Matrix and Haralick texture features from the images and used a feature selection algorithm to identify the most effective feature set for the diagnosis. We then utilized a Multi-Layer Perceptron (MLP) classifier to classify the images to BCC or normal cases. Experiments showed that detecting BCC cancer based on optical images is feasible. The best sensitivity and specificity we achieved on our data set were 94% and 95%, respectively.

  10. Crystallographic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-06-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows.

  11. Crystallographic Lattice Boltzmann Method.

    PubMed

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  12. Crystallographic Lattice Boltzmann Method

    PubMed Central

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  13. Ginzburg-Landau theory for the solid-liquid interface of bcc elements

    NASA Technical Reports Server (NTRS)

    Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.

    1987-01-01

    Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.

  14. The HCP To BCC Phase Transformation in Ti Characterized by Nanosecond Electron Microscopy

    SciTech Connect

    Campbell, G; LaGrange, T; King, W; Colvin, J; Ziegler, A; Browning, N; Kleinschmidt, H; Bostanjoglo, O

    2005-06-21

    The general class of martensitic phase transformations occurs by a rapid lattice-distortive mechanism, where kinetics and morphology of the transformation are dominated by the strain energy. Since transformation is diffusionless, phase fronts propagate through a crystal with great speed that can approach the speed of sound. We have observed a particular example of this class of phase transformation, the hexagonal close packed (HCP) to body centered cubic (BCC) transformation in titanium that is driven by a rapid increase in temperature. We have used a novel nanosecond electron microscope (the dynamic transmission electron microscope, DTEM) to acquire diffraction and imaging information on the transformation, which is driven in-situ by nanosecond laser irradiation. Using nanosecond exposure times that are possible in the DTEM, data can be collected about the transient events in these fast transformations. We have identified the phase transformation with diffraction patterns and correlated the time of the phase transformation with calculated conditions in the sample.

  15. Dislocation nucleation in bcc Ta single crystals studied by nanoindentation

    SciTech Connect

    Biener, M M; Biener, J; Hodge, A M; Hamza, A V

    2007-08-08

    The study of dislocation nucleation in closed-packed metals by nanoindentation has recently attracted much interest. Here, we address the peculiarities of the incipient plasticity in body centered cubic (bcc) metals using low index Ta single-crystals as a model system. The combination of nanoindentation with high-resolution atomic force microscopy provides us with experimental atomic-scale information on the process of dislocation nucleation and multiplication. Our results reveal a unique deformation behavior of bcc Ta at the onset of plasticity which is distinctly different from that of closed-packed metals. Most noticeable, we observe only one rather than a sequence of discontinuities in the load-displacement curves. This and other differences are discussed in context of the characteristic plastic deformation behavior of bcc metals.

  16. Molecular dynamics, spin dynamics study of phonon-magnon interactions in BCC iron

    NASA Astrophysics Data System (ADS)

    Perera, Dilina; Landau, David P.; Stocks, G. Malcolm; Nicholson, Don; Eisenbach, Markus; Yin, Junqi

    2013-03-01

    By combining an atomistic many-body potential (Finnis-Sinclair) with a classical Heisenberg-like spin Hamiltonian, we perform combined molecular and spin dynamics simulations to investigate phonon-magnon interactions in BCC iron. The coupling between atomic and spin degrees of freedom is established via a distance dependent exchange interaction derived from first principles electronic structure calculations. Coupled equations of motion are integrated using a second order Suzuki-Trotter decomposition of the exponential time evolution operator. To investigate the effect of lattice vibrations on spin wave spectrum, we calculate spin-spin and density-density dynamic structure factors S(q, ω), and compare that to the results obtained from pure spin dynamics simulations performed on a rigid lattice. In the presence of lattice vibrations, we observe an additional peak in the longitudinal spin-spin dynamic structure factor which coincides with the peak position in density-density dynanmic structure factor. Research sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, ''Center for Defect Physics,'' an Energy Frontier Research Center

  17. Grain-scale characterization of FCC/BCC correspondence relations and variant selection

    NASA Astrophysics Data System (ADS)

    He, Youliang

    The misorientations between FCC and BCC crystals are characterized according to the common lattice correspondence relationships in terms of their parallelism conditions. Individual variants of the six models, namely the Bain, Kurdjumov-Sachs, Nishiyama-Wassermann, Pitsch, Greninger-Troiano and inverse Greninger-Troiano relations, are identified and represented in both pole figure form and in Rodrigues-Frank space with respect to various coordinate frames. In this way, the relations between the variants of these models are clarified. The orientations of the kamacite (BCC) lamellae transformed from a single prior-taenite (FCC) grain in the Gibeon meteorite were measured by analyzing the electron backscatter diffraction patterns. The local misorientations between individual FCC and BCC crystals along their common interfaces were computed and are compared with the common lattice correspondence relationships. The orientation relations between the alpha and gamma phases in the plessite regions are also characterized. The Neumann bands (mechanical twins) and their orientation variations within individual kamacite lamellae were studied and analyzed. A Nb-bearing TRIP steel was control rolled and a certain amount of austenite was retained through appropriate heat treatment. EBSD measurements were conducted on specimens deformed to various reductions and the textures (ODF's) of both the gamma and alpha phases were obtained from the measured data points. The orientations of the bainite formed within individual prior-austenite grains are compared to those expected from the common correspondence relationships and the average orientation of the prior-austenite grain. The crystallography of the bainite laths within a single packet is also characterized. The orientations of the bainite formed from individual prior-austenite grains are analyzed with respect to their parent orientations. The occurrence of variant selection at the grain scale was examined using a dislocation

  18. Ginzburg-Landau-type multiphase field model for competing fcc and bcc nucleation.

    PubMed

    Tóth, G I; Morris, J R; Gránásy, L

    2011-01-28

    We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.

  19. Ginzburg-Landau-Type Multiphase Field Model for Competing fcc and bcc Nucleation

    SciTech Connect

    Toth, G. I.; Morris, James R; Granasy, L.

    2011-01-01

    We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.

  20. Dislocation dynamics: simulation of plastic flow of bcc metals

    SciTech Connect

    Lassila, D H

    2001-02-20

    This is the final report for the LDRD strategic initiative entitled ''Dislocation Dynamic: Simulation of Plastic Flow of bcc Metals'' (tracking code: 00-SI-011). This report is comprised of 6 individual sections. The first is an executive summary of the project and describes the overall project goal, which is to establish an experimentally validated 3D dislocation dynamics simulation. This first section also gives some information of LLNL's multi-scale modeling efforts associated with the plasticity of bcc metals, and the role of this LDRD project in the multiscale modeling program. The last five sections of this report are journal articles that were produced during the course of the FY-2000 efforts.

  1. Formation of dislocation loops during He clustering in bcc Fe

    NASA Astrophysics Data System (ADS)

    Gao, N.; Van Swygenhoven, H.; Victoria, M.; Chen, J.

    2011-11-01

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a \\frac{1}{2}\\langle 111\\rangle dislocation loop is formed as a sequential collection of <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.

  2. Magnetism in bcc and fcc Fe with carbon and manganese.

    PubMed

    Medvedeva, N I; Van Aken, D; Medvedeva, J E

    2010-08-11

    Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C and Fe-Mn-C phases. However, the carbon and manganese impurities affect the local magnetic interactions significantly. The states with opposite manganese magnetic moments are quasi-degenerate in bcc Fe-Mn alloy, whereas octa-site carbon stabilizes ferromagnetic coupling of the nearest manganese atom with the Fe host. We demonstrate that the antiferromagnetic (AFM) fcc Fe-C and Fe-Mn-C alloys are intrinsically inhomogeneous magnetic systems. Carbon frustrates the local magnetic order by reorientation of magnetic moments of the nearest Mn and Fe atoms, and favors their ferromagnetic coupling. The competition between ferromagnetic and antiferromagnetic Fe-Fe and Fe-Mn interactions and the local magnetovolume instability near carbon may give rise to the spin-glass-like regions observed in austenitic Fe-Mn-C alloys.

  3. Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters.

    PubMed

    Li, Guojian; Wang, Qiang; Sui, Xudong; Wang, Kai; Wu, Chun; He, Jicheng

    2015-09-01

    The formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters has been studied by molecular dynamics simulation using an embedded atom method. Structural evolution of the clusters, coalesced under varying temperature, Ni content and substrate conditions, was explored by interatomic energy, snapshots, pair distribution functions and bond order parameters. The results show that the formation of bcc and fcc is strongly related to Ni content, substrate and coalescence temperature. Free clusters coalesced at 1200 K form bcc at lower Ni contents with fcc forming at higher Ni concentrations and no observable coexistence of bcc and fcc. Differences in coalescence at 1000 K result from the coexistence of bcc and fcc within the Ni range of 50-70%. Free clusters supported on disordered Ni substrates were shown to transform from spherical morphology to islands of supported clusters with preferred epitaxial orientation. The Ni content required to form bcc and fcc coexistence on supported clusters at 1000 K decreased to 30-50% Ni. Free clusters possessing bcc and fcc generally stacked along the bcc (110) and fcc (111) facets, whereas supported clusters stacked along the (111) bcc and (100) fcc planes. Structural transformation was induced by clusters containing greater numbers of atoms. Spread over the substrate enhanced interatomic energy, order substrates affect the epitaxial growth direction and increase the melting points of the supported clusters. This study can be used to predict the nature of fcc and bcc formation in Fe-Ni films.

  4. Two synchronous periungual BCC treated with Mohs surgery. Nail polish related?

    PubMed

    Dika, Emi; Patrizi, Annalisa; Fanti, Pier Alessandro; Alessandrini, Aurora; Sorci, Rita; Piraccini, Bianca Maria; Vaccari, Sabina; Misciali, Cosimo; Maibach, Howard I

    2013-06-01

    Basal cell carcinoma (BCC), the most frequent malignant skin tumor observed in Caucasian adults, especially males, occurs mainly in sun-exposed areas of the body. BCC in the periungual tissues, such as proximal nail fold, nail matrix, nail bed and hyponychium, is rarely reported. We report a patient with two synchronous BCC of the periungual tissue localized in the IV and V fingernail, effectively treated with Mohs micrographic surgery. PMID:22849570

  5. Electronic selection rules controlling dislocation glide in bcc metals.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P; Woodward, Chris

    2008-08-22

    The validity of the structure-property relationships governing the low-temperature deformation behavior of many bcc metals was brought into question with recent ab initio density functional studies of isolated screw dislocations in Mo and Ta. These relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the group V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long a/<2111> screw dislocations. PMID:18764636

  6. Electronic Selection Rules Controlling Dislocation Glide in bcc Metals

    NASA Astrophysics Data System (ADS)

    Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.; Woodward, Chris

    2008-08-01

    The validity of the structure-property relationships governing the low-temperature deformation behavior of many bcc metals was brought into question with recent ab initio density functional studies of isolated screw dislocations in Mo and Ta. These relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the group V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long a/2⟨111⟩ screw dislocations.

  7. Nonequilibrium phase transformations in bcc titanium and niobium alloys

    NASA Astrophysics Data System (ADS)

    Doherty, Kevin James

    The major goal throughout this entire study was to find a bulk beta-titanium amorphous system. In this case, the feasibility of bulk amorphization by destabilizing the crystalline phase in bcc titanium alloys is developed. The binary Ti-Cr system was previously reported, by others, to undergo spontaneous vitrification. This work was later proven to be irreproducible by several other groups. With the proper alloying additions to the Ti-Cr system, the resultant bcc matrix is extremely unstable, however, the formation of alpha, o, and intermetallics is inhibited. Powders of the complex system Ti65Cr13Cu 16Mn4Fe2 transform to a fully amorphous structure after just 3 to 4 hours of mechanical milling. In bulk, this system forms nanoscale disordered regions, totaling 20 to 30% of the microstructure, upon annealing of the metastable bcc phase. The phase separation, beta → beta + beta' accompanies this transformation and induces strain into the matrix. Analytical high resolution transmission electron microscopy (TEM) is used to characterize the decomposition behavior by obtaining physical measurements of the microstructure and chemistry, and to determine the mechanism of the phase separation. High resolution and analytical TEM data map the development of successive chromium rich (copper poor) and chromium poor (copper rich) regions formed in <100> directions during heat treatment. This reaction is shown to occur by spinodal decomposition. A known bcc, binary spinodal decomposition system, Nb-Zr, was chosen as a reference system to verify the spinodal mechanism in the 5-component titanium system and to validate the use of analytical TEM to characterize spinodal decomposition. The Ti-Cr system is also investigated for comparison with the complex Ti-Cr-Cu-Mn-Fe system and to resolve some of the issues presented during the earlier spontaneous vitrification studies. Finally, a combination of high resolution TEM and chemical analysis is utilized to differentiate between the

  8. Melting of bcc Transition Metals and Icosahedral Clustering

    SciTech Connect

    Ross, M; Boehler, R; Japel, S

    2006-05-26

    In contrast to polyvalent metals, transition metals have low melting slopes(dT/dP) that are due to partially filled d-bands that allow for a lowering of liquid phase energy through s-d electron transfer and the formation of local structures. In the case of bcc transition metals we show the apparent discrepancy of DAC melting measurements with shock melting of Mo can be understood by reexamining the shock data for V and Ta and introducing the presence of an icosahedral short range order (ISRO) melt phase.

  9. Properties of helium defects in bcc and fcc metals investigated with density functional theory

    NASA Astrophysics Data System (ADS)

    Zu, X. T.; Yang, L.; Gao, F.; Peng, S. M.; Heinisch, H. L.; Long, X. G.; Kurtz, R. J.

    2009-08-01

    The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory. The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability of He defects in fcc metals varies, depending on local environments. The He formation energies in bcc Fe and fcc Ni at the tetrahedral and octahedral positions with and without spin polarization are investigated. It is of interest to find that the magnetism of host atoms does not directly affect the relative stabilities of He in interstitial sites in bcc Fe and fcc Ni.

  10. Deposition and characterization of magnetron sputtered bcc tantalum

    NASA Astrophysics Data System (ADS)

    Patel, Anamika

    The goal of this thesis was to provide scientific and technical research results for developing and characterizing tantalum (Ta) coatings on steel substrates deposited by DC magnetron sputtering. Deposition of tantalum on steel is of special interest for the protection it offers to surfaces, e.g. the surfaces of gun barrels against the erosive wear of hot propellant gases and the mechanical damage caused by the motion of launching projectiles. Electro-plated chromium is presently most commonly used for this purpose; however, it is considered to be carcinogenic in its hexavalent form. Tantalum is being investigated as non-toxic alternative to chromium and also because of its superior protective properties in these extreme environments. DC magnetron sputtering was chosen for this investigation of tantalum coatings on steel substrates because it is a versatile industrial proven process for deposition of metals. Sputter deposited Ta films can have two crystallographic structures: (1) body center cubic (bcc) phase, characterized by high toughness and high ductility and (2) a tetragonal beta phase characterized by brittleness and a tendency to fail under stress. It was found in this work that the bcc Ta coatings on steel can be obtained reliably by either of two methods: (1) depositing Ta on a submicron, stoichiometric TaN seed layer reactively sputtered on unheated steel and (2) depositing Ta directly on steel heated above a critical temperature. For argon sputtering gas this critical temperature was found to be 400°C at a pressure of 5 mtorr. With the heavier krypton gas, this critical temperature is reduced to 350°C. X-ray diffraction (XRD) was used to investigate the structure of tantalum and nitride films, and the composition of the nitride films was measured by nuclear reaction analyses (NRA), which were used to study in detail the enhancement of the bcc phase of Ta on steel. The scratch adhesion tests performed with a diamond hemispherical tip of radius 200 mum

  11. Lattice QCD

    SciTech Connect

    Bornyakov, V.G.

    2005-06-01

    Possibilities that are provided by a lattice regularization of QCD for studying nonperturbative properties of QCD are discussed. A review of some recent results obtained from computer calculations in lattice QCD is given. In particular, the results for the QCD vacuum structure, the hadron mass spectrum, and the strong coupling constant are considered.

  12. Superradiance Lattice

    NASA Astrophysics Data System (ADS)

    Wang, Da-Wei; Liu, Ren-Bao; Zhu, Shi-Yao; Scully, Marlan O.

    2015-01-01

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

  13. Calculation of body-centered-cubic lattice sums with an application to ferromagnetism.

    NASA Technical Reports Server (NTRS)

    Wintucky, E. G.

    1972-01-01

    The lattice sums for the bcc lattice are recalculated using the method of Flax and Raich to obtain more general expressions, valid for all temperatures, in terms of a Langevin function and its derivatives. Formulas are presented which enable easy numerical evaluation. A comparison with well-known low-temperature expansions and with the results of direct numerical integration demonstrates the validity at low temperatures of the more general expressions calculated here.

  14. Ab initio calculations of mechanical properties of bcc W–Re–Os random alloys: effects of transmutation of W

    NASA Astrophysics Data System (ADS)

    Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2016-07-01

    To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1‑x‑y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W–Re–Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch–Nabarro model for solid-solution hardening predicts larger strengthening effects in W1‑y  Os y than in W1‑x  Re x . A strong correlation between C‧ and the fcc–bcc structural energy difference for W1‑x‑y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

  15. Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

    NASA Astrophysics Data System (ADS)

    Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2016-07-01

    To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1-x-y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W-Re-Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch-Nabarro model for solid-solution hardening predicts larger strengthening effects in W1-y  Os y than in W1-x  Re x . A strong correlation between C‧ and the fcc-bcc structural energy difference for W1-x-y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

  16. The physical and mechanical metallurgy of advanced O+BCC titanium alloys

    NASA Astrophysics Data System (ADS)

    Cowen, Christopher John

    This thesis comprises a systematic study of the microstructural evolution, phase transformation behavior, elevated-temperature creep behavior, room-temperature and elevated-temperature tensile behavior, and room-temperature fatigue behavior of advanced titanium-aluminum-niobium (Ti-Al-Nb) alloys with and without boron additions. The specific alloys studied were: Ti-5A1-45Nb (at%), Ti-15Al-33Nb (at%), Ti-15Al-33Nb-0.5B (at%), Ti-15Al-33Nb-5B (at%), Ti-21Al-29Nb (at%), Ti-22Al-26Nb (at%), and Ti-22Al-26Nb-5B (at%). The only alloy composition that had been previously studied before this thesis work began was Ti-22Al-26Nb (at%). Publication in peer-reviewed material science journals of the work performed in this thesis has made data available in the scientific literature that was previously non-existent. The knowledge gap for Ti-Al-Nb phase equilibria over the compositional range of Ti-23Al-27Nb (at%) to Ti-12Al-38Nb (at%) that existed before this work began was successfully filled. The addition of 5 at% boron to the Ti-15Al-33Nb alloy produced 5-9 volume percent boride phase needles within the microstructure. The chemical composition of the boride phase measured by electron microprobe was determined to be approximately B 2TiNb. The lattice parameters of the boride phase were simulated through density functional theory calculations by collaborators at the Air Force Research Laboratory based on the measured composition. Using the simulated lattice parameters, electron backscatter diffraction kikuchi patterns and selected area electron diffraction patterns obtained from the boride phase were successfully indexed according to the space group and site occupancies of the B27 orthorhombic crystal structure. This suggests that half the Ti (c) Wyckoff positions are occupied by Ti atoms and the other half are occupied by Nb atoms in the boride phase lattice. Creep deformation behavior is the main focus of this thesis and in particular understanding the dominant creep

  17. Cubic to tetragonal crystal lattice reconstruction during ordering or decomposition

    SciTech Connect

    Cheong, Byung-kl

    1992-09-01

    This thesis studied thermodynamic stability and morphology of product phases in diffusional phase transformations involving cubic-to-tetragonal crystal lattice reconstructions. Two different kinds of diffusional transformations were examined: L1{sub 0} ordering (fcc to fct lattice change) and decomposition of off-stoichiometric B2 ordering alloys accompanying bcc to fcc Bain transformation. In the first case, Fe-45 at.% Pd alloys were studied by TEM; in the second, the Bain strain relaxation during decomposition of hyper-eutectoid Cu-9.04 wt% Be alloy was studied. CuAu and InMg were also studied.

  18. An overview of BCC climate system model development and application for climate change studies

    NASA Astrophysics Data System (ADS)

    Wu, Tongwen; Song, Lianchun; Li, Weiping; Wang, Zaizhi; Zhang, Hua; Xin, Xiaoge; Zhang, Yanwu; Zhang, Li; Li, Jianglong; Wu, Fanghua; Liu, Yiming; Zhang, Fang; Shi, Xueli; Chu, Min; Zhang, Jie; Fang, Yongjie; Wang, Fang; Lu, Yixiong; Liu, Xiangwen; Wei, Min; Liu, Qianxia; Zhou, Wenyan; Dong, Min; Zhao, Qigeng; Ji, Jinjun; Li, Laurent; Zhou, Mingyu

    2014-02-01

    This paper reviews recent progress in the development of the Beijing Climate Center Climate System Model (BCC_CSM) and its four component models (atmosphere, land surface, ocean, and sea ice). Two recent versions are described: BCC_CSM1.1 with coarse resolution (approximately 2.8125°×2.8125°) and BCC_CSM1.1(m) with moderate resolution (approximately 1.125°×1.125°). Both versions are fully coupled climate-carbon cycle models that simulate the global terrestrial and oceanic carbon cycles and include dynamic vegetation. Both models well simulate the concentration and temporal evolution of atmospheric CO2 during the 20th century with anthropogenic CO2 emissions prescribed. Simulations using these two versions of the BCC_CSM model have been contributed to the Coupled Model Intercomparison Project phase five (CMIP5) in support of the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment Report (AR5). These simulations are available for use by both national and international communities for investigating global climate change and for future climate projections. Simulations of the 20th century climate using BCC_CSM1.1 and BCC_CSM1.1(m) are presented and validated, with particular focus on the spatial pattern and seasonal evolution of precipitation and surface air temperature on global and continental scales. Simulations of climate during the last millennium and projections of climate change during the next century are also presented and discussed. Both BCC_CSM1.1 and BCC_CSM1.1(m) perform well when compared with other CMIP5 models. Preliminary analyses indicate that the higher resolution in BCC_CSM1.1(m) improves the simulation of mean climate relative to BCC_CSM1.1, particularly on regional scales.

  19. Plastic anisotropy and dislocation trajectory in BCC metals

    PubMed Central

    Dezerald, Lucile; Rodney, David; Clouet, Emmanuel; Ventelon, Lisa; Willaime, François

    2016-01-01

    Plasticity in body-centred cubic (BCC) metals at low temperatures is atypical, marked in particular by an anisotropic elastic limit in clear violation of the famous Schmid law applicable to most other metals. This effect is known to originate from the behaviour of the screw dislocations; however, the underlying physics has so far remained insufficiently understood to predict plastic anisotropy without adjustable parameters. Here we show that deviations from the Schmid law can be quantified from the deviations of the screw dislocation trajectory away from a straight path between equilibrium configurations, a consequence of the asymmetrical and metal-dependent potential energy landscape of the dislocation. We propose a modified parameter-free Schmid law, based on a projection of the applied stress on the curved trajectory, which compares well with experimental variations and first-principles calculations of the dislocation Peierls stress as a function of crystal orientation. PMID:27221965

  20. Atomistic modeling of carbon Cottrell atmospheres in bcc iron.

    PubMed

    Veiga, R G A; Perez, M; Becquart, C S; Domain, C

    2013-01-16

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  1. Atomistic modeling of carbon Cottrell atmospheres in bcc iron

    NASA Astrophysics Data System (ADS)

    Veiga, R. G. A.; Perez, M.; Becquart, C. S.; Domain, C.

    2013-01-01

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  2. Dislocations and Plasticity in bcc Transition Metals at High Pressure

    SciTech Connect

    Yang, L H; Tang, M; Moriarty, J A

    2009-01-23

    Using first-principles electronic structure calculations, quantum-based atomistic simulations and atomistically informed dislocation dynamics (DD) simulations, we have studied individual dislocation behavior and the multiscale modeling of single-crystal plasticity in the prototype bcc transition metals Ta, Mo and V under both ambient and high pressure conditions. The primary focus in this work is on the pressure-dependent structure, mobility and interaction of a/2<111> screw dislocations, which dominate the plastic deformation properties of these materials. At the electronic scale, first-principles calculations of elasticity, ideal strength and generalized stacking fault energy surfaces have been used to validate quantum-based multi-ion interatomic potentials. At the atomistic scale, these potentials have been used in flexible Green's function boundary condition simulations to study the core structure, Peierls stress {tau}{sub P}, thermally activated kink-pair formation and mobility below {tau}{sub P}, and phonon-drag mobility above {tau}{sub P}. These results have then been distilled into analytic velocity laws and used directly in predictive microscale DD simulations of flow stress and resolved yield stress over wide ranges of pressure, temperature and strain rate.

  3. Mechanical properties of irradiated multi-phase polycrystalline BCC materials

    NASA Astrophysics Data System (ADS)

    Song, Dingkun; Xiao, Xiazi; Xue, Jianming; Chu, Haijian; Duan, Huiling

    2015-04-01

    Structure materials under severe irradiations in nuclear environments are known to degrade because of irradiation hardening and loss of ductility, resulting from irradiation-induced defects such as vacancies, interstitials and dislocation loops, etc. In this paper, we develop an elastic-viscoplastic model for irradiated multi-phase polycrystalline BCC materials in which the mechanical behaviors of individual grains and polycrystalline aggregates are both explored. At the microscopic grain scale, we use the internal variable model and propose a new tensorial damage descriptor to represent the geometry character of the defect loop, which facilitates the analysis of the defect loop evolutions and dislocation-defect interactions. At the macroscopic polycrystal scale, the self-consistent scheme is extended to consider the multiphase problem and used to bridge the individual grain behavior to polycrystal properties. Based on the proposed model, we found that the work-hardening coefficient decreases with the increase of irradiation-induced defect loops, and the orientation/loading dependence of mechanical properties is mainly attributed to the different Schmid factors. At the polycrystalline scale, numerical results for pure Fe match well with the irradiation experiment data. The model is further extended to predict the hardening effect of dispersoids in oxide-dispersed strengthened steels by the considering the Orowan bowing. The influences of grain size and irradiation are found to compete to dominate the strengthening behaviors of materials.

  4. An Atomistic study of Helium Resolution in bcc Iron

    SciTech Connect

    Stoller, Roger E; Stewart, David M

    2011-01-01

    The evolution of gas-stabilized bubbles in irradiated materials can be a significant factor in the microstructural processes that lead to mechanical property and dimensional changes in structural materials exposed to high-energy neutrons. Helium generation and accumulation is particularly important under DT fusion irradiation conditions. Although the process of ballistic resolutioning of gas from bubbles has been long-discussed in the literature, there have been few computational studies of this mechanism. Resolutioning could limit bubble growth by ejecting gas atoms back into the metal matrix. A detailed atomistic study of ballistic He resolutioning from bubbles in bcc iron has been carried out using molecular dynamics. A newly-developed Fe-He interatomic potential was employed, with the iron matrix described by the potential of Ackland and co-workers from 1997. The primary variables examined were: irradiation temperature (100 and 600K), iron knock-on atom energy (5 and 20 keV), bubble radius (~0.5 and 1.0 nm), and He-to-vacancy ratio in the bubble (0.25, 0.5 and 1.0) in order to obtain an assessment of this dynamic resolutioning mechanism. The results presented here focus on the 5 keV cascades which indicate a modest, but potentially significant level of He removal by this process.

  5. Pressure-volume calculation in bcc metals using Born stability criteria

    NASA Astrophysics Data System (ADS)

    Kuchhal, Piyush; Dass, Narsingh

    1999-10-01

    A simple analytical two-body potential f (r) = 3/4 A r 3/4n + B exp(3/4 prm ) is considered for P-V calculations in bcc metals using Born stability criteria. It is shown that the stability of bcc metals can be expressed uniquely as a function of a parameter q (discussed in the text). The P-V calculations are done in ten bcc metals. The calculations are compared with the experimental data of shock-wave measurements and also with other potential available. It is found out that the present potential is better than the other two-body potentials in case of bcc metals. Further, the calculations done for TOEC and the first pressure derivative of SOEC are found in good agreement with the reported results.

  6. STABILITY IN BCC TRANSITION METALS: MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING

    SciTech Connect

    Landa, A; Soderlind, P; Ruban, A; Peil, O; Vitos, L

    2009-08-28

    The phase stability of the bcc Group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the bcc phase. This counterintuitive behavior is explained by competing mechanisms that dominate depending on particular dopand. We show that band-structure effects dictate stability when a particular Group VB metal is alloyed with its nearest neighbors within the same d-transition series. In this case, the neighbor with less (to the left) and more (to the right) d electrons, destabilize and stabilize bcc, respectively. When alloying with neighbors of different d-transition series, electrostatic Madelung energy dominates over the band energy and always stabilizes the bcc phase.

  7. Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

    NASA Astrophysics Data System (ADS)

    Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

    1999-05-01

    In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

  8. Solid-liquid interface free energies of pure bcc metals and B2 phases

    SciTech Connect

    Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.

    2015-04-07

    The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.

  9. Solid-liquid interface free energies of pure bcc metals and B2 phases

    DOE PAGES

    Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.

    2015-04-07

    The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observedmore » in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.« less

  10. Plasticity and Failure in Nanocrystalline BCC Metals via MD Simulation

    SciTech Connect

    Rudd, R E

    2010-02-12

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  11. Antiferromagnetic Ground States in Some Commonly Known Lattices

    NASA Astrophysics Data System (ADS)

    Bayri, Ali

    1997-01-01

    Antiferromagnetism is a very interesting behaviours in some real materials and their alloys. It is important in high Tc materials as well. The main reasons for antiferromagnetism are the kinetic exchange[1,2]. In this study, I will consider commonly known lattices in two or three dimensions. Using the Heisenberg model I will show that there are two systems: Frustrated and unfrustrated. In unfrustrated case the spin structure is unique and it involves ferromagnetism as well. However, in frustrated case the spin structure is not unique and it gives more than one spin orderings. This behaviours is very interesting since it causes a first order magnetic phase transition[3,4]. Finally, I will summarize that the simplier lattice (the square, the S.C. and B.C.C.) are unfrustrated and the complicated lattices (triangular, F.C.C. and H.C.P.) are frustrated.

  12. Evaluation of cloud vertical structure simulated by recent BCC_AGCM versions through comparison with CALIPSO-GOCCP data

    NASA Astrophysics Data System (ADS)

    Wang, Fang; Xin, Xiaoge; Wang, Zaizhi; Cheng, Yanjie; Zhang, Jie; Yang, Song

    2014-05-01

    The abilities of BCC_AGCM2.1 and BCC_AGCM2.2 to simulate the annual-mean cloud vertical structure (CVS) were evaluated through comparison with GCM-Oriented CALIPSO Cloud Product (CALIPSO-GOCCP) data. BCC_AGCM2.2 has a dynamical core and physical processes that are consistent with BCC_AGCM2.1, but has a higher horizontal resolution. Results showed that both BCC_AGCM versions underestimated the global-mean total cloud cover (TCC), middle cloud cover (MCC) and low cloud cover (LCC), and that BCC_AGCM2.2 underestimated the global-mean high cloud cover (HCC). The global-mean cloud cover shows a systematic decrease from BCC_AGCM2.1 to BCC_AGCM2.2, especially for HCC. Geographically, HCC is significantly overestimated in the tropics, particularly by BCC_AGCM2.1, while LCC is generally overestimated over extra-tropical lands, but significantly underestimated over most of the oceans, especially for subtropical marine stratocumulus clouds. The leading EOF modes of CVS were extracted. The BCC_AGCMs perform well in reproducing EOF1, but with a larger variance explained. The two models also capture the basic features of EOF3, except an obvious deficiency in eigenvector peaks. EOF2 has the largest simulation biases in both position and strength of eigenvector peaks. Furthermore, we investigated the effects of CVS on relative shortwave and longwave cloud radiative forcing (RSCRF and RLCRF). Both BCC_AGCM versions successfully reproduce the sign of regression coefficients, except for RLCRF in PC1. However, the RSCRF relative contributions from PC1 and PC2 are overestimated, while the relative contribution from PC3 is underestimated in both BCC_AGCM versions. The RLCRF relative contribution is underestimated for PC2 and overestimated for PC3.

  13. Impacts of Interface Energies and Transformation Strain from BCC to FCC on Massive-like δ-γ Transformation in Steel

    NASA Astrophysics Data System (ADS)

    Yoshiya, M.; Sato, M.; Watanabe, M.; Nakajima, K.; Yokoi, T.; Ueshima, N.; Nagira, T.; Yasuda, H.

    2015-06-01

    Interface energies of δ/γ, γ/γ, δ/δ, L/δ, and L/γ interfaces, at first, as a function of misorientation were evaluated with an aid of atomistic simulations with embedded atom method. Then, under geometric constraints where grains or interfaces compete each other to minimize overall free energy, effective interface energies for those interfaces were quantified. It is found that neither the minimum nor effective δ/γ interface energies, 0.41 or 0.56 J/m2, respectively, is significantly higher than those of other interfaces including liquid/solid interfaces, but the δ/γ interface energy is significantly high for the small entropy change upon δ-γ massive-like transformation, resulting in significantly higher undercooling required for γ nucleation in the δ phase matrix than in solidification. Detachment of δ-phase dendrite tips away from γ-phase dendrite trunks can be explained only from a viewpoint of interface energy if small misorientationis introduced at the δ/γ interface from the perfect lattice matching between BCC and FCC crystal structures. Examining the BCC-to-FCC transformation strain on the γ nucleation in the massive-like transformation, the γ nucleation is prohibited 170 K or more undercooling is achieved unless any relaxation mechanism for the transformation strain is taken into account.

  14. On the Micromechanisms of Anomalous Slip in BCC Metals

    SciTech Connect

    Hsiung, L L

    2005-09-06

    Dislocation substructures developed in high-purity Mo single crystals deformed under uniaxial compression at room temperature to a total strain of {approx} 0.5% with a strain rate of 1 s{sup -1} have been investigated using transmission electron microscopy (TEM) techniques in order to elucidate the underlying micromechanisms of the anomalous operation of {l_brace}0{bar 1}1{r_brace} slip systems, i.e. Schmid-law violation, in bcc metals. The crystals were oriented with the stress axis parallel to a nominal single-slip orientation of [{bar 2}920], in which the ({bar 1}01)[111] slip system is the only system having a maximum value of Schmid factor (m = 0.5). Nevertheless, the recorded stress-strain curve reveals no single-slip or easy-glide stage, and the anomalous slip occurs in both (011) and (0{bar 1}1) planes. TEM examination of the dislocation structure in the ({bar 1}01) primary slip plane reveals that in addition to the operation of the ({bar 1}01)[111] slip system, the coplanar ({bar 1}01)[1{bar 1}1] slip system that has a much smaller Schmid factor (m = 0.167) is also operative. Similarly, the (0{bar 1}1)[111] slip system (m = 0.25) is cooperative with the coplanar (0{bar 1}1)[{bar 1}11] system (m = 0.287), and the (011)[1{bar 1}1] slip system (m = 0.222) is cooperative with the coplanar (011)[11{bar 1}] system (m = 0.32). The occurrence of {l_brace}0{bar 1}1{r_brace} anomalous slip is accordingly proposed to be initiated from the cooperative dislocation multiplication and mutual trapping and blocking of 1/2[111] and 1/2[1{bar 1}1] coplanar dislocation arrays in the ({bar 1}01) plane. The resulted internal stresses render the propagation of both 1/2[111] and 1/2[1{bar 1}1] screw dislocations from the ({bar 1}01) plane onto the {l_brace}0{bar 1}1{r_brace} planes and subsequently result in the occurrence of anomalous slip.

  15. Metastable bcc phase formation in the Nb-Cr-Ti system

    SciTech Connect

    Thoma, D.J.; Perepezko, J.H.

    1994-08-01

    Metastable disordered bcc phases have been formed from the melt in the Nb-Cr-Ti system where primary Laves phases would develop under equilibrium solidification conditions. Three vertical temperature-composition sections in the ternary system incorporating NbCr, were evaluated: the Nb-Cr binary, the TiCr{sub 2}-NbCr{sub 2} isoplethal section, and the NbCr{sub 2}-Ti plethal section. In the rapid solidification of NbCr{sub 2}, metastable bcc phase formation was not observed, but deviations from NbCr{sub 2} stoichiometry or alloying with Ti was found to promote bcc phase formation by decreasing the required liquid undercooling to reach the metastable bcc liquidus and solidus. The metastable phases were characterized through x-ray diffraction (XRD), and systematic deviations from Vegard`s Rule have been defined in the three plethal sections. The metastable bcc phases decompose at temperatures >800{degrees}C to uniformly refined microstructures. As a result, novel microstructural tailoring schemes are possible through the metastable precursor microstructures.

  16. BCc1, the novel antineoplastic nanocomplex, showed potent anticancer effects in vitro and in vivo

    PubMed Central

    Kalanaky, Somayeh; Hafizi, Maryam; Fakharzadeh, Saideh; Vasei, Mohammad; Langroudi, Ladan; Janzamin, Ehsan; Hashemi, Seyed Mahmoud; Khayamzadeh, Maryam; Soleimani, Masoud; Akbari, Mohammad Esmaeil; Nazaran, Mohammad Hassan

    2016-01-01

    Purpose In spite of all the efforts and researches on anticancer therapeutics, an absolute treatment is still a myth. Therefore, it is necessary to utilize novel technologies in order to synthesize smart multifunctional structures. In this study, for the first time, we have evaluated the anticancer effects of BCc1 nanocomplex by vitro and in vivo studies, which is designed based on the novel nanochelating technology. Methods Human breast adenocarcinoma cell line (MCF-7) and mouse embryonic fibroblasts were used for the in vitro study. Antioxidant potential, cell toxicity, apoptosis induction, and CD44 and CD24 protein expression were evaluated after treatment of cells with different concentrations of BCc1 nanocomplex. For the in vivo study, mammary tumor-bearing female Balb/c mice were treated with different doses of BCc1 and their effects on tumor growth rate and survival were evaluated. Results BCc1 decreased CD44 protein expression and increased CD24 protein expression. It induced MCF-7 cell apoptosis but at the same concentrations did not have negative effects on mouse embryonic fibroblasts viability and protected them against oxidative stress. Treatment with nanocomplex increased survival and reduced the tumor size growth in breast cancer-bearing balb/c mice. Conclusion These results demonstrate that BCc1 has the capacity to be assessed as a new anticancer agent in complementary studies. PMID:26766901

  17. Lattice location of O18 in ion implanted Fe crystals by Rutherford backscattering spectrometry, channeling and nuclear reaction analysis

    NASA Astrophysics Data System (ADS)

    Vairavel, Mathayan; Sundaravel, Balakrishnan; Panigrahi, Binaykumar

    2016-09-01

    There are contradictory theoretical predictions of lattice location of oxygen interstitial atom at tetrahedral and octahedral interstices in bcc Fe. For validating these predictions, 300 keV O18 ions with fluence of 5 × 1015 ions/cm2 are implanted into bcc Fe single crystals at room temperature and annealed at 400 °C. The Rutherford backscattering spectrometry (RBS) and nuclear reaction analysis (NRA)/channeling measurements are carried out with 850 keV protons. The lattice location of implanted O18 is analysed using the α-particles yield from O18(p,α)N15 nuclear reaction. The tilt angular scans of α-particle yield along <110> and <100> axial directions are performed at room temperature. Lattice location of O18 is found to be at tetrahedral interstitial site by comparing the experimental scan with simulated scans using FLUX7 software.

  18. In-situ transmission electron microscopy study of ion-irradiated copper : comparison of the temperature dependence of cascade collapse in FCC- and BCC- metals.

    SciTech Connect

    Daulton, T. L.

    1998-10-23

    The kinetics which drive cascade formation and subsequent collapse into point-defect clusters is investigated by analyzing the microstructure produced in situ by low fluence 100 keV Kr ion irradiations of fcc-Cu over a wide temperature range (18-873 K). The yield of collapsed point-defect clusters is demonstrated unequivocally to be temperature dependent, remaining approximately constant up to lattice temperatures of 573 K and then abruptly decreasing with increasing temperature. This drop in yield is not caused by defect loss during or following ion irradiation. This temperature dependence can be explained by a thermal spike effect. These in-situ yield measurements are compared to previous ex-situ yield measurements in fcc-Ni and bcc-Mo.

  19. Modeling of the magnetic free energy of self-diffusion in bcc Fe

    NASA Astrophysics Data System (ADS)

    Sandberg, N.; Chang, Z.; Messina, L.; Olsson, P.; Korzhavyi, P.

    2015-11-01

    A first-principles based approach to calculating self-diffusion rates in bcc Fe is discussed with particular focus on the magnetic free energy associated with diffusion activation. First, the enthalpies and entropies of vacancy formation and migration in ferromagnetic bcc Fe are calculated from standard density functional theory methods in combination with transition state theory. Next, the shift in diffusion activation energy when going from the ferromagnetic to the paramagnetic state is estimated by averaging over random spin states. Classical and quantum mechanical Monte Carlo simulations within the Heisenberg model are used to study the effect of spin disordering on the vacancy formation and migration free energy. Finally, a quasiempirical model of the magnetic contribution to the diffusion activation free energy is applied in order to connect the current first-principles results to experimental data. The importance of the zero-point magnon energy in modeling of diffusion in bcc Fe is stressed.

  20. Kinetics study of crystallization with the disorder-bcc-fcc phase transition of charged colloidal dispersions.

    PubMed

    Zhou, Hongwei; Xu, Shenghua; Sun, Zhiwei; Du, Xuan; Liu, Lixia

    2011-06-21

    Structure transformation (disorder-bcc-fcc) in charged colloidal dispersions, as a manifestation of the Ostwald's step rule, was confirmed by means of reflection spectrum (RS) measurements in our previous study. By taking advantage of a reflection spectrum containing plenty of information about the crystallization behaviors, time-dependent changes of parameters associated with the crystal structure and composition during the disorder-bcc-fcc transition are reported by treating the data from RS in this article. In addition, Avrami's model is adopted to analyze the transition process and investigate the transition rate. On the basis of the above investigations, associated kinetic features of crystallization with the disorder-bcc-fcc transition are described.

  1. Application of STEM characterization for investigating radiation effects in BCC Fe-based alloys

    DOE PAGES

    Parish, Chad M.; Field, Kevin G.; Certain, Alicia G.; Wharry, Janelle P.

    2015-04-20

    This paper provides a general overview of advanced scanning transmission electron microscopy (STEM) techniques used for characterization of irradiated BCC Fe-based alloys. Advanced STEM methods provide the high-resolution imaging and chemical analysis necessary to understand the irradiation response of BCC Fe-based alloys. The use of STEM with energy dispersive x-ray spectroscopy (EDX) for measurement of radiation-induced segregation (RIS) is described, with an illustrated example of RIS in proton- and self-ion irradiated T91. Aberration-corrected STEM-EDX for nanocluster/nanoparticle imaging and chemical analysis is also discussed, and examples are provided from ion-irradiated oxide dispersion strengthened (ODS) alloys. In conclusion, STEM techniques for void,more » cavity, and dislocation loop imaging are described, with examples from various BCC Fe-based alloys.« less

  2. Application of STEM characterization for investigating radiation effects in BCC Fe-based alloys

    SciTech Connect

    Parish, Chad M.; Field, Kevin G.; Certain, Alicia G.; Wharry, Janelle P.

    2015-04-20

    This paper provides a general overview of advanced scanning transmission electron microscopy (STEM) techniques used for characterization of irradiated BCC Fe-based alloys. Advanced STEM methods provide the high-resolution imaging and chemical analysis necessary to understand the irradiation response of BCC Fe-based alloys. The use of STEM with energy dispersive x-ray spectroscopy (EDX) for measurement of radiation-induced segregation (RIS) is described, with an illustrated example of RIS in proton- and self-ion irradiated T91. Aberration-corrected STEM-EDX for nanocluster/nanoparticle imaging and chemical analysis is also discussed, and examples are provided from ion-irradiated oxide dispersion strengthened (ODS) alloys. In conclusion, STEM techniques for void, cavity, and dislocation loop imaging are described, with examples from various BCC Fe-based alloys.

  3. 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.

  4. Part III. The tensile behavior of Ti-Al-Nb O+Bcc orthorhombic alloys

    NASA Astrophysics Data System (ADS)

    Boehlert, C. J.

    2001-08-01

    The tensile behavior of Ti-Al-Nb alloys with Al concentrations between 12 and 26 at. pct and Nb concentrations between 22 and 38 at. pct has been investigated for temperatures between 25 °C and 650 °C. Several microstructural features were evaluated in an attempt to identify microstructure-property relationships. In particular, the effects of the phase volume fraction, composition, morphology, and grain size were examined. In addition, the constitutive properties were evaluated using single-phase microstructures, and the results provided insight into the microstructure-property relationships of the two-phase orthorhombic (O)+body-centered-cubic (bcc) microstructures. The disordered fully-bcc ( β) Ti-12Al-38Nb microstructure, produced through heat treatment above the β-transus, exhibited a room-temperature (RT) elongation of more than 27 pct and the lowest yield strength (YS-553 MPa) of all the alloys studied. The ordered fully-bcc (B2) microstructures, produced through supertransus heat treatment of near-Ti2AlNb alloys, exhibited fracture strengths up to 672 MPa and low elongations-to-failure ( ɛ f≤0.6 pct). Thus, increasing the Al content, which favors ordering of the bcc structure, significantly reduces the ductility of the bcc phase. Similar to the ordered B2 microstructure, the ordered fully-O Ti2AlNb microstructures exhibited intermediate RT strength (≤704 MPa) and ɛ f (≤1 pct). The O+bcc microstructures tended to exhibit strengths greater than both the fully-O and fully-bcc microstructures, and this was attributed to the finer grain sizes in the two-phase microstructures compared to their single-phase counterparts. A RT of 1125 MPa was measured for the finest-grained two-phase microstructure. The O+bcc microstructures containing greater bcc-phase volume fractions tended to exhibit greater elongations yet poorer elevated-temperature strengths. A higher Al content typically resulted in larger elevated-temperature strengths. For the Ti-12Al-38Nb bcc

  5. Comparing the structural stability of PbS nanocrystals assembled in fcc and bcc superlattice allotropes.

    PubMed

    Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias

    2012-07-01

    We investigated the structural stability of colloidal PbS nanocrystals (NCs) self-assembled into superlattice (SL) allotropes of either face-centered cubic (fcc) or body-centered cubic (bcc) symmetry. Small-angle X-ray scattering analysis showed that the NC packing density is higher in the bcc than in the fcc SL; this is a manifestation of the cuboctahedral shape of the NC building block. Using the high-pressure rock-salt/orthorhombic phase transition as a stability indicator, we discovered that the transition pressure for NCs in a bcc SL occurs at 8.5 GPa, which is 1.5 GPa higher than the transition pressure (7.0 GPa) observed for a fcc SL. The higher structural stability in the bcc SL is attributed primarily to the effective absorption of loading force in specific SL symmetry and to a lesser extent to the surface energy of the NCs. The experimental results provide new insights into the fundamental relationship between the symmetry of the self-assembled SL and the structural stability of the constituent NCs.

  6. Nucleation of hcp and fcc phases in bcc iron under uniform compression: classical molecular dynamics simulations.

    PubMed

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2010-11-01

    By classical molecular dynamics simulations employing an embedded atom method potential, we have simulated the bcc to hcp/fcc structural transition in single-crystal iron under uniform compression. Results showed that the transition pressure is different from uniaxial compression and shock loading. The transformation occurs on a picosecond timescale and the transition time decreases along with the increase of pressure. The nucleation and growth of the hcp and fcc phases under constant pressure and temperature are analyzed in detail. The nucleation planes, all belonging to the {110}(bcc) family and parallel to the three compression directions [100], [010], and [001], have been observed. About 20% bcc atoms have transformed to fcc phase under pressure just over the critical point, and under higher pressure the fraction of the fcc phase increases steadily to exceed that of the hcp phase. We have investigated the transition mechanism of iron from initial bcc to hcp/fcc and found that the transition mainly consists of compression, rotation, and shuffle.

  7. Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642.

    PubMed

    Isaka, Masahiko; Chinthanom, Panida; Sappan, Malipan; Danwisetkanjana, Kannawat; Boonpratuang, Thitiya; Choeyklin, Rattaket

    2016-01-22

    Sixteen new lanostane triterpenoids (1-16), together with 26 known compounds (17-42), were isolated from cultures of the basidiomycete Ganoderma sp. BCC 16642. Antitubercular activities of these Ganoderma lanostanoids against Mycobacterium tuberculosis H37Ra were evaluated, and structure-activity relationships are proposed. PMID:26716912

  8. Crystallization pathways of liquid-bcc transition for a model iron by fast quenching

    PubMed Central

    Pan, Shao-Peng; Feng, Shi-Dong; Qiao, Jun-Wei; Wang, Wei-Min; Qin, Jing-Yu

    2015-01-01

    We report simulations on the local structural evolution in the liquid-bcc transition of a model iron. Fourteen main Voronoi polyhedra are chosen as the representatives of short-range orders (SROs) and their transformations during crystallization are also investigated. Thus, the crystallization pathways for the main SROs are drawn. Our results also show that the transformations between two SROs in the crystallization pathways can be classified into two categories, first the enlargement of coordination number, second the transformation of local symmetry from five-fold to four-fold. The former reduces the potential energy while the latter increases it. It is found that the potential energy cannot decease monotonously whatever crystallization pathway is chosen to transform the icosahedral SRO to bcc SRO. Therefore, the latter transformation might provide the energy barrier of crystallization. We propose two transformation styles among SROs. All the transformations in the crystallization pathways can be achieved according to the styles. Moreover, the two transformation styles indicates that the bcc structure is more similar to liquid than other crystals. That might be the reason why the first phase nucleated during a rapid cooling process should be bcc crystal. PMID:26581525

  9. Boron diffusion in bcc-Fe studied by first-principles calculations

    NASA Astrophysics Data System (ADS)

    Xianglong, Li; Ping, Wu; Ruijie, Yang; Dan, Yan; Sen, Chen; Shiping, Zhang; Ning, Chen

    2016-03-01

    The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D0 = 1.05 × 10-7 exp (-0.75 eV/kT) m2 · s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 = 1.22 × 10-6 f1 exp (-2.27 eV/kT) m2 · s-1 and D2 ≈ 8.36 × 10-6 exp (-4.81 eV/kT) m2 · s-1, respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy (bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments. Project supported by the National Natural Science Foundation of China (Grant No. 51276016) and the National Basic Research Program of China (Grant No. 2012CB720406).

  10. Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642.

    PubMed

    Isaka, Masahiko; Chinthanom, Panida; Sappan, Malipan; Danwisetkanjana, Kannawat; Boonpratuang, Thitiya; Choeyklin, Rattaket

    2016-01-22

    Sixteen new lanostane triterpenoids (1-16), together with 26 known compounds (17-42), were isolated from cultures of the basidiomycete Ganoderma sp. BCC 16642. Antitubercular activities of these Ganoderma lanostanoids against Mycobacterium tuberculosis H37Ra were evaluated, and structure-activity relationships are proposed.

  11. Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John

    1993-01-01

    The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.

  12. Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

    NASA Astrophysics Data System (ADS)

    Singh, D.; Clougherty, D. P.; MacLaren, J. M.; Albers, R. C.; Wang, C. S.

    1991-10-01

    The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan [Can. J. Phys. 58, 1200 (1980)] and of MacLaren, Clougherty, and Albers [Phys. Rev. B 42, 3205 (1990)]. While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that the VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.

  13. Topology of the spin-polarized charge density in bcc and fcc iron.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P

    2008-01-11

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe. PMID:18232817

  14. Topology of the Spin-Polarized Charge Density in bcc and fcc Iron

    NASA Astrophysics Data System (ADS)

    Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.

    2008-01-01

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.

  15. Topology of the spin-polarized charge density in bcc and fcc iron.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P

    2008-01-11

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.

  16. Boundary Conditions for Dislocation Dynamics Simulations and Stage 0 of BCC Metals at Low Temperature

    SciTech Connect

    Tang, M; Kubin, L P

    2001-05-01

    In order to study the dislocation density evolution of body centered cubic (bcc) crystals at low temperature by dislocation dynamics (DD) simulations, we investigated carefully three different boundary conditions (BC) for DD, i.e., the quasi-free surface BC, the flux-balanced BC, and the periodic BC. The latter two BCs can account for the dislocation loss from the boundary of the finite simulation box. PBC can also eliminate the influence of surfaces and improve the line connectivity. We have found that the PBC provides a convenient and effective boundary condition for DD simulations and have applied it to the study of dislocation density evolution of bcc metals during stage 0 deformation at low temperature.

  17. Photocatalytic degradation of gaseous toluene over bcc-In2O3 hollow microspheres

    NASA Astrophysics Data System (ADS)

    Zhang, Qianzhe; Li, Xinyong; Zhao, Qidong; Shi, Yong; Zhang, Fei; Liu, Baojun; Ke, Jun; Wang, Lianzhou

    2015-05-01

    In this work, the body-centered cubic indium oxide (bcc-In2O3) hollow microspheres were prepared via a P123-assisted solvothermal process. The structural properties of samples were investigated by X-ray powder diffraction, scanning electron microscopy, transmission electron microscopy, UV-visible diffusive reflectance spectroscopy, and nitrogen adsorption-desorption isotherms. The photocatalytic effects of degrading gaseous toluene were evaluated by gas chromatography and in situ Fourier transform infrared (FTIR) spectra under a irradiation of a 500 W high pressure xenon lamp. The results indicated that the as-prepared bcc-In2O3 hollow microspheres exhibited a high degradation efficiency towards toluene within a short reaction time. Besides, the preliminary mechanism therein was inferred with the aid of in situ FTIR and electron spin-paramagnetic resonance techniques to understand the degradation process.

  18. First principles calculation of anomalous Hall conductivity in ferromagnetic bcc Fe.

    PubMed

    Yao, Yugui; Kleinman, Leonard; MacDonald, A H; Sinova, Jairo; Jungwirth, T; Wang, Ding-Sheng; Wang, Enge; Niu, Qian

    2004-01-23

    We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states. This dc conductivity has the same origin as the well-known magneto-optical effect, and our result accounts for experimental measurement on Fe crystals with no adjustable parameters.

  19. [A microstructural approach to fatigue crack processes in poly crystalline BCC materials]. Progress report

    SciTech Connect

    Gerberich, W.W.

    1992-12-31

    Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.

  20. [A microstructural approach to fatigue crack processes in poly crystalline BCC materials

    SciTech Connect

    Gerberich, W.W.

    1992-01-01

    Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.

  1. Thermal hysteresis of the thermal conductivity in isotopically impure bcc 3He

    NASA Astrophysics Data System (ADS)

    Greenberg, A. S.; Armstrong, G.

    1980-11-01

    We have measured the thermal conductivity of bcc 3He containing 10 and 500 ppm 4He for temperatures below the isotopic phase separation. We find the conductivity measured during cooling can be significantly greater, as much as an order of magnitude, than upon warming. This hysteresis depends strongly on the molar volume and 4He concentration. We interpret our results in terms of phonon scattering from the boundary of solid 4He clusters formed by quantum diffusion and nucleated by crystalline faults.

  2. Coulomb interaction parameters in bcc iron: an LDA+DMFT study.

    PubMed

    Belozerov, A S; Anisimov, V I

    2014-09-17

    We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U = 4 eV and J = 0.9 eV. In spite of the widespread belief that U = 4 eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U = 6 eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8 eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.

  3. Coulomb interaction parameters in bcc iron: an LDA+DMFT study

    NASA Astrophysics Data System (ADS)

    Belozerov, A. S.; Anisimov, V. I.

    2014-09-01

    We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U = 4 eV and J = 0.9 eV. In spite of the widespread belief that U = 4 eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U = 6 eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8 eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.

  4. Perspectives in Lattice QCD

    NASA Astrophysics Data System (ADS)

    Kuramashi, Yoshinobu

    2007-12-01

    Preface -- Fixed point actions, symmetries and symmetry transformations on the lattice / P. Hasenfratz -- Algorithms for dynamical fennions / A. D. Kennedy -- Applications of chiral perturbation theory to lattice QCD / Stephen R. Sharpe -- Lattice QCD with a chiral twist / S. Sint -- Non-perturbative QCD: renormalization, O(A) - Improvement and matching to Heavy Quark effective theory / Rainer Sommer.

  5. Time-resolved lattice measurements of shock-induced phase transitions in polycrystalline materials

    NASA Astrophysics Data System (ADS)

    Milathianaki, Despina

    The response of materials under extreme temperature and pressure conditions is a topic of great significance because of its relevance in astrophysics, geophysics, and inertial confinement fusion. In recent years, environments exceeding several hundred gigapascals in pressure have been produced in the laboratory via laser-based dynamic loading techniques. Shock-loading is of particular interest as the shock provides a fiducial for measuring time-dependent processes in the lattice such as phase transitions. Time-resolved x-ray diffraction is the only technique that offers an insight into these shock-induced processes at the relevant spatial (atomic) and temporal scales. In this study, nanosecond resolution x-ray diffraction techniques were developed and implemented towards the study of shock-induced phase transitions in polycrystalline materials. More specifically, the capability of a focusing x-ray diffraction geometry in high-resolution in situ lattice measurements was demonstrated by probing shock-compressed Cu and amorphous metallic glass samples. In addition, simultaneous lattice and free surface velocity measurements of shock-compressed Mg in the ambient hexagonal close packed (hcp) and shock-induced body centered cubic (bcc) phases between 12 and 45 GPa were performed. These measurements revealed x-ray diffraction signals consistent with a compressed bcc lattice above a shock pressure of 26.2+/-1.3 GPa, thus capturing for the first time direct lattice evidence of a shock-induced hcp to bcc phase transition in Mg. Our measurement of the hcp-bcc phase boundary in Mg was found to be consistent with the calculated boundary from generalized pseudopotential theory in the pressure and temperature region intersected by the principal shock Hugoniot. Furthermore, the subnanosecond timescale of the phase transition implied by the shock-loading conditions was in agreement with the kinetics of a martensitic transformation. In conclusion, we report on the progress and

  6. An antimycobacterial cyclodepsipeptide from the entomopathogenic fungus Ophiocordyceps communis BCC 16475.

    PubMed

    Haritakun, Rachada; Sappan, Malipan; Suvannakad, Rapheephat; Tasanathai, Kanoksri; Isaka, Masahiko

    2010-01-01

    A novel cyclodepsipeptide, cordycommunin (1), and two dihydroisocoumarins (2 and 3) were isolated from the insect pathogenic fungus Ophiocordyceps communis BCC 16475. The absolute configurations of the amino acid residues of 1 were addressed by application of Marfey's method. Cordycommunin (1) showed growth inhibition of Mycobacterium tuberculosis H37Ra with an MIC value of 15 microM. This compound also exhibited weak cytotoxicity to KB cells with an IC50 of 45 microM, while it was inactive against BC, NCI-H187, and Vero cell lines at a concentration of 88 microM (50 microg/mL). PMID:20028029

  7. Simulation of He embrittlement at grain boundaries in bcc transition metals

    NASA Astrophysics Data System (ADS)

    Suzudo, Tomoaki; Yamaguchi, Masatake

    2015-10-01

    To investigate what atomic properties largely determine vulnerability to He embrittlement at grain boundaries (GB) of bcc metals, we introduce a computational model composed of first principles density functional theory and a He segregation rate theory model. Predictive calculations of He embrittlement at the first wall of the future DEMO fusion concept reactor indicate that variation in the He embrittlement originated not only from He production rate related to neutron irradiation, but also from the He segregation energy at the GB that has a systematic trend in the periodic table.

  8. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  9. Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  10. A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

    SciTech Connect

    Li, Xiantao

    2014-10-28

    Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69–106 (1979)].

  11. Dynamics of the BCC-HCP transition of solid 4He

    NASA Astrophysics Data System (ADS)

    Fujii, Hirosuke; Okumura, Yuji; Matsumoto, Koichi; Okuda, Yuichi

    2000-07-01

    We are optically studying the phase transition from BCC to HCP of solid 4He (1.43 K) at melting pressure to investigate how the crystal changes its structure when it is in equilibrium with superfluid. When the temperature was changed slowly through the transition, new phase seeds were nucleated somewhere and those seeds grew in the superfluid phase. The interesting point is that growth of the new seeds is more favorable than the direct solid-solid Martensitic transition. Whereas at the transition of 1.78 K where the solid is in equilibrium with the normal fluid, the transition occurred as an ordinary Martensitic transition.

  12. Subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation in BCC_AGCM2.2

    NASA Astrophysics Data System (ADS)

    Zuo, Jinqing; Ren, Hong-Li; Wu, Jie; Nie, Yu; Li, Qiaoping

    2016-09-01

    The subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation (AO/NAO) is evaluated using a full set of hindcasts generated from the Beijing Climate Center Atmospheric General Circulation Model version 2.2 (BCC_AGCM2.2). It is shown that the predictability of the monthly mean AO/NAO index varies seasonally, with the highest predictability during winter (December-March) and the lowest during autumn (August-November), with respect to both observations and BCC_AGCM2.2 results. As compared with the persistence prediction skill of observations, the model skillfully predicts the monthly mean AO/NAO index with a one-pentad lead time during all winter months, and with a lead time of up to two pentads in December and January. During winter, BCC_AGCM2.2 exhibits an acceptable skill in predicting the daily AO/NAO index of ∼9 days, which is higher than the persistence prediction skill of observations of ∼4 days. Further analysis suggests that improvements in the simulation of storm track activity, synoptic eddy feedback, and troposphere-stratosphere coupling in the Northern Hemisphere could help to improve the prediction skill of subseasonal AO/NAO variability by BCC_AGCM2.2 during winter. In particular, BCC_AGCM2.2 underestimates storm track activity intensity but overestimates troposphere-stratosphere coupling, as compared with observations, thus providing a clue to further improvements in model performance.

  13. Nucleation of the BCC phase from disorder in a diblock copolymer melt: Testing approximate theories through simulation

    NASA Astrophysics Data System (ADS)

    Spencer, Russell K. W.; Curry, Paul F.; Wickham, Robert A.

    2016-10-01

    We examine nucleation of the stable body-centred-cubic (BCC) phase from the metastable uniform disordered phase in an asymmetric diblock copolymer melt. Our comprehensive, large-scale simulations of the time-dependent, mean-field Landau-Brazovskii model find that spherical droplets of the BCC phase nucleate directly from disorder. Near the order-disorder transition, the critical nucleus is large and has a classical profile, attaining the bulk BCC phase in an interior that is separated from disorder by a sharp interface. At greater undercooling, the amplitude of BCC order in the interior decreases and the nucleus interface broadens, leading to a diffuse critical nucleus. This diffuse nucleus becomes large as the simulation approaches the disordered phase spinodal. We show that our simulation follows the same nucleation pathway that Cahn and Hilliard found for an incompressible two-component fluid, across the entire metastable region. In contrast, a classical nucleation theory calculation based on the free energy of a planar interface between coexisting BCC and disordered phases agrees with simulation only in the limit of very small undercooling; we can expand this region of validity somewhat by accounting for the curvature of the droplet interface. A nucleation pathway involving a classical droplet persists, however, to deep undercooling in our simulation, but this pathway is energetically unfavourable. As a droplet grows in the simulation, its interface moves with a constant speed, and this speed is approximately proportional to the undercooling.

  14. Isolation and Characterization of a Hybrid Respiratory Supercomplex Consisting of Mycobacterium tuberculosis Cytochrome bcc and Mycobacterium smegmatis Cytochrome aa3*

    PubMed Central

    Kim, Mi-Sun; Jang, Jichan; AB Rahman, Nurlilah Binte; Pethe, Kevin; Berry, Edward A.; Huang, Li-Shar

    2015-01-01

    Recently, energy production pathways have been shown to be viable antitubercular drug targets to combat multidrug-resistant tuberculosis and eliminate pathogen in the dormant state. One family of drugs currently under development, the imidazo[1,2-a]pyridine derivatives, is believed to target the pathogen's homolog of the mitochondrial bc1 complex. This complex, denoted cytochrome bcc, is highly divergent from mitochondrial Complex III both in subunit structure and inhibitor sensitivity, making it a good target for drug development. There is no soluble cytochrome c in mycobacteria to transport electrons from the bcc complex to cytochrome oxidase. Instead, the bcc complex exists in a “supercomplex” with a cytochrome aa3-type cytochrome oxidase, presumably allowing direct electron transfer. We describe here purification and initial characterization of the mycobacterial cytochrome bcc-aa3 supercomplex using a strain of M. smegmatis that has been engineered to express the M. tuberculosis cytochrome bcc. The resulting hybrid supercomplex is stable during extraction and purification in the presence of dodecyl maltoside detergent. It is hoped that this purification procedure will potentiate functional studies of the complex as well as crystallographic studies of drug binding and provide structural insight into a third class of the bc complex superfamily. PMID:25861988

  15. On Traveling Waves in Lattices: The Case of Riccati Lattices

    NASA Astrophysics Data System (ADS)

    Dimitrova, Zlatinka

    2012-09-01

    The method of simplest equation is applied for analysis of a class of lattices described by differential-difference equations that admit traveling-wave solutions constructed on the basis of the solution of the Riccati equation. We denote such lattices as Riccati lattices. We search for Riccati lattices within two classes of lattices: generalized Lotka-Volterra lattices and generalized Holling lattices. We show that from the class of generalized Lotka-Volterra lattices only the Wadati lattice belongs to the class of Riccati lattices. Opposite to this many lattices from the Holling class are Riccati lattices. We construct exact traveling wave solutions on the basis of the solution of Riccati equation for three members of the class of generalized Holling lattices.

  16. Engineering novel optical lattices.

    PubMed

    Windpassinger, Patrick; Sengstock, Klaus

    2013-08-01

    Optical lattices have developed into a widely used and highly recognized tool to study many-body quantum physics with special relevance for solid state type systems. One of the most prominent reasons for this success is the high degree of tunability in the experimental setups. While at the beginning quasi-static, cubic geometries were mainly explored, the focus of the field has now shifted toward new lattice topologies and the dynamical control of lattice structures. In this review we intend to give an overview of the progress recently achieved in this field on the experimental side. In addition, we discuss theoretical proposals exploiting specifically these novel lattice geometries. PMID:23828639

  17. Mysterious Lattice Rotations in Adsorbed Monolayers

    NASA Astrophysics Data System (ADS)

    Diehl, Renee D.

    1997-03-01

    Lattice rotations due to a mismatch in structure have been observed in film growth for many years, probably beginning in the 1930's with the Nishiyama-Wasserman and Kurdjumov-Sachs orientations observed when fcc(111) films grow on bcc(110) surfaces, or vice versa. Early analysis of this problem was carried out with the aid of Moiré patterns and the observation that the preferred lattice orientations are those which maximize the Moiré fringe spacing. Later energy calculations indicated that the structures which were predicted by the the Moiré technique actually do correspond to energy minima. Epitaxial rotation in adsorbed monolayers is a conceptually simpler problem since in principle it involves only two planes of atoms, and it was first observed in 1977 for Ar on a graphite surface(C. G. Shaw, M. D. Chinn, S. C. Fain, Jr. Phys. Rev. Lett. 41 (1978) 955.). This observation came only a few months after a new theory, based on the expected elastic behavior of an overlayer, was developed by A. D. Novaco and J. P. McTague(A. D. Novaco and J. P. McTague, Phys. Rev. Lett. 38 (1977) 1286.), and the agreement with the experimental results was remarkable. It was later shown that a few symmetry principles similar to those used for the film growth studies sometimes can also predict the observed structures. However, the situation for incommensurate layers physisorbed on metal surfaces currently looks bleak. None of the existing theories or models appears to describe the experimental results. New data for physisorbed gases on metal surfaces will be presented, along with some half-baked (and probably wrong) ideas for what might be happening. This work was supported by NSF.

  18. Structural refinement of 1/1 bcc approximants to quasicrystals: Bergman-type W(TiZrNi) and Mackay-type M(TiZrFe)

    NASA Astrophysics Data System (ADS)

    Kim, W. J.; Gibbons, P. C.; Kelton, K. F.; Yelon, W. B.

    1998-08-01

    We report the structural refinement of large-unit-cell bcc crystalline phases found in Ti-Zr-Ni and Ti-Zr-Fe alloys, which are 1/1 rational approximants of icosahedral quasicrystals in the same alloys. The structure of the stable 1/1 phase W(TiZrNi), lattice constant ao=14.317 Å, determined by a Rietveld analysis of x-ray and neutron powder diffraction data, is closely related to that of the 1/1 phases R(AlLiCu) and Bergman(AlMgZn), containing Bergman-type icosahedral clusters of atoms. Despite the similar chemistry of the 1/1 phases in Ti-Zr-Ni and Ti-Zr-Fe alloys, the 1/1 phase M(TiZrFe) contains double-shell Mackay icosahedra, like those found in the 1/1 phase α(TiCrSiO). These results provide starting structures for six-dimensional refinements of the related quasicrystals.

  19. Predicting epitaxial orientations and lattice structure in ultrathin magnetic thin films

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Wang, Cuiping; Shi, Rongpei; Cui, Yuanyuan; Shi, Zhan; Yang, Shuiyuan; Cui, Yuwen; Liu, Xingjun

    2016-07-01

    Metastable phases, such as bcc Co or Ni and hcp Fe or Ni, reportedly possess extraordinary magnetic properties for epitaxial ultra-thin films. To understand phase stability of these epitaxy-oriented phases upon substrate lattices, we calculated novel phase diagrams of Co, Fe, and Ni ultrathin films by considering the chemical free energy, elastic strain energy, and surface energy. Verified by experimental data in the literatures, the stable epitaxy-oriented phases are readily identified from the phase diagrams. The stabilization of these metastable phases is determined by the interplay between orientation-dependent elastic strain energy and surface energy.

  20. Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure

    DOE PAGES

    Zarkevich, N. A.; Johnson, D. D.

    2015-05-12

    We revisit results from decades of pressure experiments on the bcc ↔ hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc ↔ hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phasesmore » under hydrostatic pressure, and compare to experiments and previous calculations.« less

  1. Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure

    SciTech Connect

    Zarkevich, N. A.; Johnson, D. D.

    2015-05-12

    We revisit results from decades of pressure experiments on the bcc ↔ hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc ↔ hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phases under hydrostatic pressure, and compare to experiments and previous calculations.

  2. Molecular dynamics simulations of hcp/fcc nucleation and growth in bcc iron driven by uniaxial compression.

    PubMed

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2009-12-01

    Molecular dynamics simulations have been performed to study the structural transition in bcc iron under uniaxial strain loading. We found that the transition pressures are less dependent on the crystal orientations, ∼14 GPa for [001], [011], and [111] loadings. However, the pressure interval of a mixed phase for [011] loading is much shorter than loading along other orientations. In addition, the temperature increased amplitude for [001] loading is evidently lower than other orientations. The nucleation and growth of the hcp/fcc phases, and their crystal orientation dependence, were analyzed in detail, where the atom structure was presented by the topological medium-range-order analysis. For [001] compression, the hcp structure occurs first and grows into a laminar morphology in the (011)(bcc) plane with some fcc atoms as an intermediate structure. For loading along [011] and [111] directions, both hcp and fcc structure nucleation and growth along the {110}(bcc) planes are observed; their morphology is also discussed.

  3. Equation of state of bcc-Mo by static volume compression to 410 GPa

    SciTech Connect

    Akahama, Yuichi; Hirao, Naohisa; Ohishi, Yasuo; Singh, Anil K.

    2014-12-14

    Unit cell volumes of Mo and Pt have been measured simultaneously to ≈400 GPa by x-ray powder diffraction using a diamond anvil cell and synchrotron radiation source. The body-centered cubic (bcc) phase of Mo was found to be stable up to 410 GPa. The equation of state (EOS) of bcc-Mo was determined on the basis of Pt pressure scale. A fit of Vinet EOS to the volume compression data gave K{sub 0} = 262.3(4.6) GPa, K{sub 0}′ = 4.55(16) with one atmosphere atomic volume V{sub 0} = 31.155(24) A{sup 3}. The EOS was in good agreement with the previous ultrasonic data within pressure difference of 2.5%–3.3% in the multimegabar range, though the EOS of Mo proposed from a shock compression experiment gave lower pressure by 7.2%–11.3% than the present EOS. The agreement would suggest that the Pt pressure scale provides an accurate pressure value in an ultra-high pressure range.

  4. Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.

    PubMed

    Kvashnin, Y O; Cardias, R; Szilva, A; Di Marco, I; Katsnelson, M I; Lichtenstein, A I; Nordström, L; Klautau, A B; Eriksson, O

    2016-05-27

    By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of E_{g} and T_{2g} symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T_{2g} orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the E_{g} states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among E_{g} states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions. PMID:27284671

  5. Change in the thermophysical properties of BCC iron during isothermal compression

    NASA Astrophysics Data System (ADS)

    Magomedov, M. N.

    2015-11-01

    Equation of state P( V/ V 0, T) and baric dependences of the thermodynamic properties of bcc iron are obtained using the Mie-Lennard-Jones interatomic pair potential and the Einstein model of a crystal without any adjustable parameters. The calculations performed along two isotherms at 300 and 1500 K from P = 0 to 8000 kbar = 800 GPa (i.e., to V/ V 0 = 0.5) show good agreement with the experimental data. Baric graphical dependences are obtained for the following properties: isothermal bulk modulus B T and B'( P), isochoric specific heat C v and C v ' ( P), isobaric specific heat C p , thermal expansion coefficient α p and α p ' ( P), and specific surface energy of (100) face σ and σ'( P). Analytical approximations are obtained for baric dependences B'( P), α p ( P), and σ'( P). It is shown that, at P → ∞, functions B T ( P) and σ( P) for bcc iron change linearly and function α p ' ( P) tends toward zero.

  6. Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe

    NASA Astrophysics Data System (ADS)

    Kvashnin, Y. O.; Cardias, R.; Szilva, A.; Di Marco, I.; Katsnelson, M. I.; Lichtenstein, A. I.; Nordström, L.; Klautau, A. B.; Eriksson, O.

    2016-05-01

    By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3 d orbitals of Eg and T2 g symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T2 g orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the Eg states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among Eg states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions.

  7. Magnetic Evolution of the <100> Interstitial Loop Formation Process in bcc Iron

    NASA Astrophysics Data System (ADS)

    Xu, Haixuan; Stoller, Roger; Stocks, G. Malcolm

    2013-03-01

    Interstitial loops are a signature of radiation damage in materials and are only observed in systems far from equilibrium state due to their high formation energies (approximately 4eV). Unlike other bcc metals, in which the interstitial loops are almost exclusively 1/2 <111> type, two types of loops, <100>and 1/2 <111> are identified in bcc iron. Although 1/2 <111> loops can be formed directly by atomic displacment cascades, the mechanism of <100> loop formation had remained undetermined since they were observed fifty years ago. Recently, the formation mechanism has been discovered using self-evolving atomistic kinetic Monte Carlo (SEAKMC) simulations. Here we describe the influence of magnetism in the corresponding loop formation process using the ab initio locally self-consistent multiple-scattering (LSMS) method. Significant magnetic moment changes during the loop formation process are observed and their effect on the loop stability are evaluated. In addition, the effects of <100> loop formation on the microstructural evolution and material properties will be discussed. Work supported by the Center for Defect Physics, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

  8. Solving the Puzzle of ⟨100⟩ Interstitial Loop Formation in bcc Iron

    NASA Astrophysics Data System (ADS)

    Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N.; Terentyev, Dmitry

    2013-06-01

    The interstitial loop is a unique signature of radiation damage in structural materials for nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial loops, 1/2⟨111⟩ and ⟨100⟩, are formed in bcc iron and its alloys. However, the mechanism by which ⟨100⟩ interstitial dislocation loops are formed has remained undetermined since they were first observed more than fifty years ago. We describe our atomistic simulations that have provided the first direct observation of ⟨100⟩ loop formation. The process was initially observed using our self-evolving atomistic kinetic Monte Carlo method, and subsequently confirmed using molecular dynamics simulations. Formation of ⟨100⟩ loops involves a distinctly atomistic interaction between two 1/2⟨111⟩ loops, and does not follow the conventional assumption of dislocation theory, which is Burgers vector conservation between the reactants and the product. The process observed is different from all previously proposed mechanisms. Thus, our observations might provide a direct link between experiments and simulations and new insights into defect formation that may provide a basis to increase the radiation resistance of these strategic materials.

  9. Nanoscale Twinning and Martensitic Transformation in Shock-Deformed BCC Metals

    SciTech Connect

    Hsiung, L L

    2005-03-22

    Shock-induced twinning and martensitic transformation in BCC-based polycrystalline metals (Ta and U-6wt%Nb) have been observed and studied using transmission electron microscopy (TEM). The length-scale of domain thickness for both twin lamella and martensite phase is found to be smaller than 100 nm. While deformation twinning of {l_brace}112{r_brace}<111>-type is found in Ta when shock-deformed at 15 GPa, both twinning and martensitic transformation are found in Ta when shock-deformed at 45 GPa. Similar phenomena of nanoscale twinning and martensitic transformation are also found in U6Nb shock-deformed at 30 GPa. Since both deformation twinning and martensitic transformation occurred along the {l_brace}211{r_brace}{sub b} planes associated with high resolved shear stresses, it is suggested that both can be regarded as alternative paths for shear transformations to occur in shock-deformed BCC metals. Heterogeneous nucleation mechanisms for shock-induced twinning and martensitic transformation are proposed and discussed.

  10. Supersymmetry on the lattice

    NASA Astrophysics Data System (ADS)

    Bergner, Georg; Catterall, Simon

    2016-08-01

    We discuss the motivations, difficulties and progress in the study of supersymmetric lattice gauge theories focusing in particular on 𝒩 = 1 and 𝒩 = 4 super-Yang-Mills in four dimensions. Brief reviews of the corresponding lattice formalisms are given and current results are presented and discussed. We conclude with a summary of the main aspects of current work and prospects for the future.

  11. Laterally closed lattice homomorphisms

    NASA Astrophysics Data System (ADS)

    Toumi, Mohamed Ali; Toumi, Nedra

    2006-12-01

    Let A and B be two Archimedean vector lattices and let be a lattice homomorphism. We call that T is laterally closed if T(D) is a maximal orthogonal system in the band generated by T(A) in B, for each maximal orthogonal system D of A. In this paper we prove that any laterally closed lattice homomorphism T of an Archimedean vector lattice A with universal completion Au into a universally complete vector lattice B can be extended to a lattice homomorphism of Au into B, which is an improvement of a result of M. Duhoux and M. Meyer [M. Duhoux and M. Meyer, Extended orthomorphisms and lateral completion of Archimedean Riesz spaces, Ann. Soc. Sci. Bruxelles 98 (1984) 3-18], who established it for the order continuous lattice homomorphism case. Moreover, if in addition Au and B are with point separating order duals (Au)' and B' respectively, then the laterally closedness property becomes a necessary and sufficient condition for any lattice homomorphism to have a similar extension to the whole Au. As an application, we give a new representation theorem for laterally closed d-algebras from which we infer the existence of d-algebra multiplications on the universal completions of d-algebras.

  12. THE EMMA LATTICE DESIGN

    SciTech Connect

    BERG,J.S.; RUGGIERO, A.; MACHIDA, S.; KOSCIELNIAK, S.

    2007-06-25

    EMMA is a 10 to 20 MeV electron ring designed to test our understanding of beam dynamics in a relativistic linear non-scaling fixed field alternating gradient accelerator (FFAG). This paper describes the design of the EMMA lattice. We begin with a summary of the experimental goals that impact the lattice design, and then outline what motivated the choice for the basic lattice parameters, such as the type of cells, the number of cells, and the RF frequency. We next list the different configurations that we wish to operate the machine in so as to accomplish our experimental goals. Finally, we enumerate the detailed lattice parameters, showing how these parameters result from the various lattice configurations.

  13. In vivo assessment of optical properties of basal cell carcinoma and differentiation of BCC subtypes by high-definition optical coherence tomography

    PubMed Central

    Boone, Marc; Suppa, Mariano; Miyamoto, Makiko; Marneffe, Alice; Jemec, Gregor; Del Marmol, Veronique

    2016-01-01

    High-definition optical coherence tomography (HD-OCT) features of basal cell carcinoma (BCC) have recently been defined. We assessed in vivo optical properties (IV-OP) of BCC, by HD-OCT. Moreover their critical values for BCC subtype differentiation were determined. The technique of semi-log plot whereby an exponential function becomes linear has been implemented on HD-OCT signals. The relative attenuation factor (µraf) at different skin layers could be assessed.. IV-OP of superficial BCC with high diagnostic accuracy (DA) and high negative predictive values (NPV) were (i) decreased µraf in lower part of epidermis and (ii) increased epidermal thickness (E-T). IV-OP of nodular BCC with good to high DA and NPV were (i) less negative µraf in papillary dermis compared to normal adjacent skin and (ii) significantly decreased E-T and papillary dermal thickness (PD-T). In infiltrative BCC (i) high µraf in reticular dermis compared to normal adjacent skin and (ii) presence of peaks and falls in reticular dermis had good DA and high NPV. HD-OCT seems to enable the combination of in vivo morphological analysis of cellular and 3-D micro-architectural structures with IV-OP analysis of BCC. This permits BCC sub-differentiation with higher accuracy than in vivo HD-OCT analysis of morphology alone. PMID:27375943

  14. A realistic lattice example

    SciTech Connect

    Courant, E.D.; Garren, A.A.

    1985-10-01

    A realistic, distributed interaction region (IR) lattice has been designed that includes new components discussed in the June 1985 lattice workshop. Unlike the test lattices, the lattice presented here includes utility straights and the mechanism for crossing the beams in the experimental straights. Moreover, both the phase trombones and the dispersion suppressors contain the same bending as the normal cells. Vertically separated beams and 6 Tesla, 1-in-1 magnets are assumed. Since the cells are 200 meters long, and have 60 degree phase advance, this lattice has been named RLD1, in analogy with the corresponding test lattice, TLD1. The quadrupole gradient is 136 tesla/meter in the cells, and has similar values in other quadrupoles except in those in the IR`s, where the maximum gradient is 245 tesla/meter. RLD1 has distributed IR`s; however, clustered realistic lattices can easily be assembled from the same components, as was recently done in a version that utilizes the same type of experimental and utility straights as those of RLD1.

  15. Superalloy Lattice Block Structures

    NASA Technical Reports Server (NTRS)

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

    2003-01-01

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

  16. Compositional Variation of the Phonon Dispersion Curves of bcc Fe-Ga Alloys

    SciTech Connect

    Zarestky, Jerel L; Garlea, Vasile O; Lograsso, Tom; Schlagel, D. L.; Stassis, C.

    2005-01-01

    Inelastic neutron scattering techniques have been used to measure the phonon dispersion curves of bcc Fe1?xGax x=10.8, 13.3, 16.0, 22.5 alloys as a function of Ga concentration. The phonon frequencies of every branch were found to decrease significantly with increasing Ga concentration. The softening was most pronounced for the T2 0 branch and, to a lesser extent, the L branch in the vicinity of = 2 3. The concentration dependence of the shear elastic constant C =1/2 C11?C12 , calculated from the slope of the T2 0 branch, was found to agree with the results of sound velocity measurements. For the higher concentration sample measured, 22.5 at. % Ga, new branches appeared, an effect associated with the increase in the number of atoms per unit cell.

  17. Crystal plasticity investigation of the microstructural factors influencing dislocation channeling in a model irradiated bcc material

    DOE PAGES

    Patra, Anirban; McDowell, David L.

    2016-03-25

    We use a continuum crystal plasticity framework to study the effect of microstructure and mesoscopic factors on dislocation channeling and flow localization in an irradiated model bcc alloy. For simulated dislocation channeling characteristics we correlate the dislocation and defect densities in the substructure, local Schmid factor, and stress triaxiality, in terms of their temporal and spatial evolution. A metric is introduced to assess the propensity for localization and is correlated to the grain-level Schmid factor. We also found that localization generally takes place in grains with a local Schmid factor in the range 0.42 or higher. Surface slip step heightsmore » are computed at free surfaces and compared to relevant experiments.« less

  18. Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons

    NASA Astrophysics Data System (ADS)

    Xin, Yuepeng; Ma, Yuexing; Luo, Hongzhi; Meng, Fanbin; Liu, Heyan

    2016-05-01

    The electronic structure, atomic disorder and magnetic properties of the Heusler alloy Fe2MnGa have been investigated experimentally and theoretically. BCC Fe2MnGa ribbon samples were prepared. Experimentally, a saturation magnetic moment (3.68 μB at 5 K) much larger than the theoretical value (2.04 μB) has been reported. First-principles calculations indicate that the difference is related to the Fe-Mn disorder between A, B sites, as can also be deduced from the XRD pattern. L21 type Fe2MnGa is a ferrimagnet with antiparallel Fe and Mn spin moments. However, when Fe-Mn disorder occurs, part of Mn moments will be parallel to Fe moments, and the Fe moments also clearly increase simultaneously. All this results in a total moment of 3.74 μB, close to the experimental value.

  19. Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

    NASA Astrophysics Data System (ADS)

    Bakaev, A.; Terentyev, D.; He, X.; Van Neck, D.

    2014-12-01

    The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction of the considered solute clusters with a single vacancy is linearly additive, there is a considerable synergetic effect in the case of self-interstitial atoms, found to bind strongly with Mn-Si pairs. The latter therefore act as deep trapping configurations for self-interstitials. At the same time, the presence of the point defects nearby weakly attractive Mn-Si pairs significantly enhances the solute-solute binding. The revealed effects are rationalized on the basis of charge density and local magnetic moment distributions.

  20. Magnetic properties of bcc-Fe(001)/C₆₀ interfaces for organic spintronics.

    PubMed

    Tran, T Lan Anh; Cakır, Deniz; Wong, P K Johnny; Preobrajenski, Alexei B; Brocks, Geert; van der Wiel, Wilfred G; de Jong, Michel P

    2013-02-01

    The magnetic structure of the interfaces between organic semiconductors and ferromagnetic contacts plays a key role in the spin injection and extraction processes in organic spintronic devices. We present a combined computational (density functional theory) and experimental (X-ray magnetic circular dichroism) study on the magnetic properties of interfaces between bcc-Fe(001) and C(60) molecules. C(60) is an interesting candidate for application in organic spintronics due to the absence of hydrogen atoms and the associated hyperfine fields. Adsorption of C(60) on Fe(001) reduces the magnetic moments on the top Fe layers by ∼6%, while inducing an antiparrallel magnetic moment of ∼-0.2 μ(B) on C(60). Adsorption of C(60) on a model ferromagnetic substrate consisting of three Fe monolayers on W(001) leads to a different structure but to very similar interface magnetic properties.

  1. Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films

    NASA Astrophysics Data System (ADS)

    Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.

    2016-08-01

    The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

  2. Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

  3. Phenalenone derivatives and the unusual tricyclic sesterterpene acid from the marine fungus Lophiostoma bipolare BCC25910.

    PubMed

    Intaraudom, Chakapong; Nitthithanasilp, Sutichai; Rachtawee, Pranee; Boonruangprapa, Tanapong; Prabpai, Samran; Kongsaeree, Palangpon; Pittayakhajonwut, Pattama

    2015-12-01

    Ten compounds including nine phenalenone derivatives (five bipolarides and four bipolarols) and a sesterterpene acid (bipolarenic acid), were isolated from a marine isolated of the fungus Lophiostoma bipolare (BCC25910), along with the known compounds, (-)-scleroderolide, (-)-sclerodin, and oxasetin. Chemical structures were elucidated based on NMR spectroscopic data and HRESIMS analysis. In addition, the absolute configurations of the phenalenones were resolved using specific rotations and chemical means, while the relative configuration of bipolarenic acid was confirmed by X-ray crystallographic analysis. The compounds were evaluated for biological activity against the Plasmodium falciparum K-1 strain, Candida albicans, and Bacillus cereus, and for cytotoxicity against both cancerous and non-cancerous cells. PMID:26582262

  4. Solute/impurity diffusivities in bcc Fe: A first-principles study

    NASA Astrophysics Data System (ADS)

    Zhang, Chong; Fu, Jie; Li, Ruihuan; Zhang, Pengbo; Zhao, Jijun; Dong, Chuang

    2014-12-01

    Chinese low activation martensitic steel (CLAM) has been designed with decreased W content and increased Ta content to improve performance. We performed first-principles calculations to investigate the diffusion properties of solute element (Cr, W, Mn, V, Ta) and C diffusion with a nearby solute element inside bcc Fe. The self-diffusion coefficients and solute diffusion coefficients in Fe host were derived using the nine-frequency model. A relatively lower diffusivity was observed for W in paramagnetic state, implying enriched W concentration inside Fe host. The solute atom interacts strongly with C impurity, depending on the interatomic distance. According to our calculations, formation of Ta carbide precipitates is energetically preferred by trapping C impurity around Ta atom. Our theoretical results are helpful for investigating the evolution of microstructure of steels for engineering applications.

  5. Experience and BCC subtypes as determinants of MAL-PDT response: preliminary results of a national Brazilian project.

    PubMed

    Ramirez, Dora P; Kurachi, Cristina; Inada, Natalia M; Moriyama, Lilian T; Salvio, Ana G; Vollet Filho, José D; Pires, Layla; Buzzá, Hilde H; de Andrade, Cintia Teles; Greco, Clovis; Bagnato, Vanderlei S

    2014-03-01

    Non-melanoma skin cancer is the most prevalent cancer type in Brazil and worldwide. Photodynamic therapy (PDT) is a noninvasive technique with excellent cosmetic outcome and good curative results, when used for the initial stages of skin cancer. A Brazilian program was established to determine the efficacy of methyl aminolevulinate (MAL)-PDT, using Brazilian device and drug. The equipment is a dual device that combines the photodiagnosis, based on widefield fluorescence, and the treatment at 630nm. A protocol was defined for the treatment of basal cell carcinoma with 20% MAL cream application. The program also involves the training of the medical teams at different Brazilian regions, and with distinct facilities and previous PDT education. In this report we present the partial results of 27 centers with 366 treated BCC lesions in 294 patients. A complete response (CR) was observed in 76.5% (280/366). The better response was observed for superficial BCC, with CR 160 lesions (80.4%), when compared with nodular or pigmented BCC. Experienced centers presented CR of 85.8% and 90.6% for superficial and nodular BCC respectively. A high influence of the previous doctor experience on the CR values was observed, especially due to a better tumor selection.

  6. A physically based model of temperature and strain rate dependent yield in BCC metals: Implementation into crystal plasticity

    NASA Astrophysics Data System (ADS)

    Lim, Hojun; Battaile, Corbett C.; Carroll, Jay D.; Boyce, Brad L.; Weinberger, Christopher R.

    2015-01-01

    In this work, we develop a crystal plasticity finite element model (CP-FEM) that constitutively captures the temperature and strain rate dependent flow stresses in pure BCC refractory metals. This model is based on the kink-pair theory developed by Seeger (1981) and is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws that are implemented into a BCC crystal plasticity model. The model is then used to predict temperature and strain rate dependent yield stresses of single and polycrystal BCC refractory metals (molybdenum, tantalum, tungsten and niobium) and compared with existing experimental data. To connect to larger length scales, classical continuum-scale constitutive models are fit to the CP-FEM predictions of polycrystal yield stresses. The results produced by this model, based on kink-pair theory and with origins in dislocation mechanics, show excellent agreement with the Mechanical Threshold Stress (MTS) model for temperature and strain-rate dependent flow. This framework provides a method to bridge multiple length scales in modeling the deformation of BCC metals.

  7. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres.

    PubMed

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ(0) also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  8. Evaluation of the biphasic calcium composite (BCC), a novel bone cement, in a minipig model of pulmonary embolism.

    PubMed

    Qin, Yi; Ye, Jichao; Wang, Peng; Gao, Liangbin; Jiang, Jianming; Wang, Suwei; Shen, Huiyong

    2016-01-01

    Polymethylmethacrylate (PMMA) bone cement, which is used as a filler material in vertebroplasty, is one of the major sources of pulmonary embolism in patients who have undergone vertebroplasty. In the present study, we established and evaluated two animal models of pulmonary embolism by injecting PMMA or biphasic calcium composite (BCC) bone cement with a negative surface charge. A total of 12 adults and healthy Wuzhishan minipigs were randomly divided into two groups, the PMMA and BBC groups, which received injection of PMMA bone cement and BBC bone cement with a negative surface charge in the circulation system through the pulmonary trunk, respectively, to construct animal models of pulmonary embolism. The hemodynamics, arterial blood gas, and plasma coagulation were compared between these two groups. In addition, morphological changes of the lung were examined using three-dimensional computed tomography. The results showed that both PMMA and BCC injections induced pulmonary embolisms in minipigs. Compared to the PMMA group, the BCC group exhibited significantly lower levels of arterial pressure, pulmonary artery pressure, blood oxygen pressure, blood carbon dioxide pressure, blood bicarbonate, base excess, antithrombin III and D-dimer. In conclusion, BCC bone cement with a negative surface charge is a promising filler material for vertebroplasty.

  9. Evaluation of the biphasic calcium composite (BCC), a novel bone cement, in a minipig model of pulmonary embolism.

    PubMed

    Qin, Yi; Ye, Jichao; Wang, Peng; Gao, Liangbin; Jiang, Jianming; Wang, Suwei; Shen, Huiyong

    2016-01-01

    Polymethylmethacrylate (PMMA) bone cement, which is used as a filler material in vertebroplasty, is one of the major sources of pulmonary embolism in patients who have undergone vertebroplasty. In the present study, we established and evaluated two animal models of pulmonary embolism by injecting PMMA or biphasic calcium composite (BCC) bone cement with a negative surface charge. A total of 12 adults and healthy Wuzhishan minipigs were randomly divided into two groups, the PMMA and BBC groups, which received injection of PMMA bone cement and BBC bone cement with a negative surface charge in the circulation system through the pulmonary trunk, respectively, to construct animal models of pulmonary embolism. The hemodynamics, arterial blood gas, and plasma coagulation were compared between these two groups. In addition, morphological changes of the lung were examined using three-dimensional computed tomography. The results showed that both PMMA and BCC injections induced pulmonary embolisms in minipigs. Compared to the PMMA group, the BCC group exhibited significantly lower levels of arterial pressure, pulmonary artery pressure, blood oxygen pressure, blood carbon dioxide pressure, blood bicarbonate, base excess, antithrombin III and D-dimer. In conclusion, BCC bone cement with a negative surface charge is a promising filler material for vertebroplasty. PMID:26674994

  10. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres.

    PubMed

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ(0) also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater. PMID:26986371

  11. Universal relationships for the phonon spectra in BCC, FCC, and HCP crystals with a short-range interatomic interaction

    SciTech Connect

    Vaks, V. G. Zhuravlev, I. A.; Zabolotskii, A. D.

    2012-03-15

    The frequencies of the phonon branches that correspond to the vibrations of the close-packed atomic planes in bcc, fcc, and hcp crystals with short-range interatomic interaction are shown to be described by a universal relationship, which only contains two parameters for each branch, for any polarization {lambda}. These phonon branches correspond to the ({xi}, {xi}, 0) direction in bcc crystals, the ({xi}, {xi}, {xi}) direction in fcc crystals, and the (0, 0, {xi}) direction in hcp crystals. This universal relationship can only be violated by long-range interactions, namely, the interactions outside the sixth coordination shell in a bcc crystal, the fifth coordination shell in an fcc crystal, and the eleventh or tenth coordination shell in an hcp crystal. The effect of these long-range interactions for each phonon branch can be quantitatively characterized by certain parameters {Delta}{sub n{lambda}}, which are simply expressed in terms of the frequencies of three phonons of the branch. The values of these parameters are presented for all bcc, fcc, and hcp metals whose phonon spectra are measured. In most cases, the proposed relationships for the frequencies are found to be fulfilled accurate to several percent. In the cases where the {Delta}{sub n{lambda}} parameters are not small, they can give substantial information on the type and scale of long-range interaction effects in various metals.

  12. Superalloy Lattice Block Structures

    NASA Technical Reports Server (NTRS)

    Nathal, M. V.; Whittenberger, J. D.; Hebsur, M. G.; Kantzos, P. T.; Krause, D. L.

    2004-01-01

    Initial investigations of investment cast superalloy lattice block suggest that this technology will yield a low cost approach to utilize the high temperature strength and environmental resistance of superalloys in lightweight, damage tolerant structural configurations. Work to date has demonstrated that relatively large superalloy lattice block panels can be successfully investment cast from both IN-718 and Mar-M247. These castings exhibited mechanical properties consistent with the strength of the same superalloys measured from more conventional castings. The lattice block structure also accommodates significant deformation without failure, and is defect tolerant in fatigue. The potential of lattice block structures opens new opportunities for the use of superalloys in future generations of aircraft applications that demand strength and environmental resistance at elevated temperatures along with low weight.

  13. Shaken lattice interferometry

    NASA Astrophysics Data System (ADS)

    Weidner, Carrie; Yu, Hoon; Anderson, Dana

    2016-05-01

    In this work, we report on progress towards performing interferometry using atoms trapped in an optical lattice. That is, we start with atoms in the ground state of an optical lattice potential V(x) =V0cos [ 2 kx + ϕ(t) ] , and by a prescribed phase function ϕ(t) , transform from one atomic wavefunction to another. In this way, we implement the standard interferometric sequence of beam splitting, propagation, reflection, reverse propagation, and recombination. Through the use of optimal control techniques, we have computationally demonstrated a scalable accelerometer that provides information on the sign of the applied acceleration. Extension of this idea to a two-dimensional shaken-lattice-based gyroscope is discussed. In addition, we report on the experimental implementation of the shaken lattice system.

  14. SPIN ON THE LATTICE.

    SciTech Connect

    ORGINOS,K.

    2003-01-07

    I review the current status of hadronic structure computations on the lattice. I describe the basic lattice techniques and difficulties and present some of the latest lattice results; in particular recent results of the RBC group using domain wall fermions are also discussed. In conclusion, lattice computations can play an important role in understanding the hadronic structure and the fundamental properties of Quantum Chromodynamics (QCD). Although some difficulties still exist, several significant steps have been made. Advances in computer technology are expected to play a significant role in pushing these computations closer to the chiral limit and in including dynamical fermions. RBC has already begun preliminary dynamical domain wall fermion computations [49] which we expect to be pushed forward with the arrival of QCD0C. In the near future, we also expect to complete the non-perturbative renormalization of the relevant derivative operators in quenched QCD.

  15. Asymptotic energy of lattices

    NASA Astrophysics Data System (ADS)

    Yan, Weigen; Zhang, Zuhe

    2009-04-01

    The energy of a simple graph G arising in chemical physics, denoted by E(G), is defined as the sum of the absolute values of eigenvalues of G. As the dimer problem and spanning trees problem in statistical physics, in this paper we propose the energy per vertex problem for lattice systems. In general for a type of lattice in statistical physics, to compute the entropy constant with toroidal, cylindrical, Mobius-band, Klein-bottle, and free boundary conditions are different tasks with different hardness and may have different solutions. We show that the energy per vertex of plane lattices is independent of the toroidal, cylindrical, Mobius-band, Klein-bottle, and free boundary conditions. In particular, the asymptotic formulae of energies of the triangular, 33.42, and hexagonal lattices with toroidal, cylindrical, Mobius-band, Klein-bottle, and free boundary conditions are obtained explicitly.

  16. Automated Lattice Perturbation Theory

    SciTech Connect

    Monahan, Christopher

    2014-11-01

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  17. Additive lattice kirigami

    PubMed Central

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

    2016-01-01

    Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes. PMID:27679822

  18. Legless locomotion in lattices

    NASA Astrophysics Data System (ADS)

    Schiebel, Perrin; Dai, Jin; Gong, Chaohui; Serrano, Miguel M.; Mendelson, Joseph R., III; Choset, Howie; Goldman, Daniel I.

    2015-03-01

    By propagating waves from head to tail, limbless organisms like snakes can traverse terrain composed of rocks, foliage, soil and sand. Previous research elucidated how rigid obstacles influence snake locomotion by studying a model terrain-symmetric lattices of pegs placed in hard ground. We want to understand how different substrate-body interaction modes affect performance in desert-adapted snakes during transit of substrates composed of both rigid obstacles and granular media (GM). We tested Chionactis occipitalis, the Mojave shovel-nosed snake, in two laboratory treatments: lattices of 0 . 64 cm diameter obstacles arrayed on both a hard, slick substrate and in a GM of ~ 0 . 3 mm diameter glass particles. For all lattice spacings, d, speed through the hard ground lattices was less than that in GM lattices. However, maximal undulation efficiencies ηu (number of body lengths advanced per undulation cycle) in both treatments were comparable when d was intermediate. For other d, ηu was lower than this maximum in hard ground lattices, while on GM, ηu was insensitive to d. To systematically explore such locomotion, we tested a physical robot model of the snake; performance depended sensitively on base substrate, d and body wave parameters.

  19. Additive lattice kirigami

    PubMed Central

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

    2016-01-01

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

  20. Lattice studies of baryons

    SciTech Connect

    David Richards

    2004-10-01

    This talk describes progress at understanding the properties of the nucleon and its excitations from lattice QCD. I begin with a review of recent lattice results for the lowest-lying states of the excited baryon spectrum. The need to approach physical values of the light quark masses is emphasized, enabling the effects of the pion cloud to be revealed. I then outline the development of techniques that will enable the extraction of the masses of the higher resonances, and describe how such calculations provide insight into the structure of the hadrons. Finally, I discuss direct probes of the quark and gluon structure of baryons through the lattice measurement of the moments of quark distributions and of Generalized Parton Distributions.

  1. Latticed pentamode acoustic cloak.

    PubMed

    Chen, Yi; Liu, Xiaoning; Hu, Gengkai

    2015-01-01

    We report in this work a practical design of pentamode acoustic cloak with microstructure. The proposed cloak is assembled by pentamode lattice made of a single-phase solid material. The function of rerouting acoustic wave round an obstacle has been demonstrated numerically. It is also revealed that shear related resonance due to weak shear resistance in practical pentamode lattices punctures broadband feature predicted based on ideal pentamode cloak. As a consequence, the latticed pentamode cloak can only conceal the obstacle in segmented frequency ranges. We have also shown that the shear resonance can be largely reduced by introducing material damping, and an improved broadband performance can be achieved. These works pave the way for experimental demonstration of pentamode acoustic cloak. PMID:26503821

  2. Latticed pentamode acoustic cloak

    PubMed Central

    Chen, Yi; Liu, Xiaoning; Hu, Gengkai

    2015-01-01

    We report in this work a practical design of pentamode acoustic cloak with microstructure. The proposed cloak is assembled by pentamode lattice made of a single-phase solid material. The function of rerouting acoustic wave round an obstacle has been demonstrated numerically. It is also revealed that shear related resonance due to weak shear resistance in practical pentamode lattices punctures broadband feature predicted based on ideal pentamode cloak. As a consequence, the latticed pentamode cloak can only conceal the obstacle in segmented frequency ranges. We have also shown that the shear resonance can be largely reduced by introducing material damping, and an improved broadband performance can be achieved. These works pave the way for experimental demonstration of pentamode acoustic cloak. PMID:26503821

  3. Large scale ab initio calculations of extended defects in materials: screw dislocations in bcc metals

    NASA Astrophysics Data System (ADS)

    Dézerald, Lucile; Ventelon, Lisa; Willaime, François; Clouet, Emmanuel; Rodney, David

    2014-06-01

    Ab initio methods, based on the Density Functional Theory (DFT), have been extensively used to study point defects and defect clusters in materials. Present HPC resources and DFT codes now allow similar investigations to be performed on dislocations. The study of these extended defects requires not only larger simulation cells but also a higher accuracy because the energy differences, which are involved, are rather small, typically 50-to-100 meV for supercells containing 50-to-500 atoms. The topology of the Peierls potential of screw dislocations with 1/2 <111>Burgers vector, i.e. the 2D energy landscape seen by these dislocations, is being completely revisited by DFT calculations. From results obtained in all body-centered cubic (bcc) transition metals, except Cr (V, Nb, Ta, Mo, W and Fe), using the PWSCF code, which is part of the Quantum-Espresso package, we concluded that the 2D Peierls potentials have two common features: the single-hump shape of the barrier between two minima of the potential, and the presence of a maximum - and not a minimum as predicted by most empirical potentials - around the split core. In iron, the topology of the Peierls potential is reversed compared to the classical sinusoidal picture: the location of the saddle point and the maximum are indeed inverted with unexpected flat regions. The first results obtained within the framework of the PRACE project, DIMAIM (DIslocations in Metals using Ab Initio Methods), started at the beginning of 2013, will also be presented. In particular, in order to address the twinning-antitwinning asymmetry often observed in bcc metals and regarded as the major contribution to the breakdown of Schmid's law, we have determined the crystal orientation dependence of the Peierls stress, i.e. the critical stress required for dislocation motion. These computationally most expensive simulations were performed on the PRACE Tier-0 system at Barcelona Supercomputing Center (Marenostrum III). The scalability results

  4. Former-Student Perceptions of B.C.C. and Their Post B.C.C. Academic and Employment Experiences--A Follow-up Study for the Years of 1975-76. Research Report: 1-78.

    ERIC Educational Resources Information Center

    Bronx Community Coll., NY.

    As part of an on-going study, all 1,818 graduates and 6,847 non-graduates who left Bronx Community College (BCC) in 1975-76 were surveyed by mail, with a return of 1,681 responses representing 52.4% of graduate and 20% of the non-graduate sample. Findings included the following: (1) 63% of graduates and 48% of non-graduates responding continued…

  5. Exact Lattice Supersymmetry

    SciTech Connect

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

    2009-03-31

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

  6. Lattice of the CSR

    NASA Astrophysics Data System (ADS)

    Xia, J. W.; Yuan, Y. J.; Song, M. T.; Zhang, W. Z.; Yang, X. D.; He, Y.; Mao, L. Z.; Xia, G. X.; Yang, J. C.; Wu, J. X.; Liu, W.

    2001-12-01

    CSR, a new Cooler-Storage-Ring project, is the post-acceleration system of the Heavy Ion Research Facility in Lanzhou (HIRFL). It consists of a main ring (CSRm) and an experimental ring (CSRe). From the HIRFL cyclotron system the heavy ions will be accumulated, cooled and accelerated in the CSRm, then extracted fast and injected into the CSRe for many internal-target experiments with electron cooling. The experimental ring (CSRe) will be operated with three lattice modes for different experiments. The details of the lattice for the two rings will be described in this paper.

  7. Statistical theory of diffusion in concentrated bcc and fcc alloys and concentration dependencies of diffusion coefficients in bcc alloys FeCu, FeMn, FeNi, and FeCr

    NASA Astrophysics Data System (ADS)

    Vaks, V. G.; Khromov, K. Yu.; Pankratov, I. R.; Popov, V. V.

    2016-07-01

    The statistical theory of diffusion in concentrated bcc and fcc alloys with arbitrary pairwise interatomic interactions based on the master equation approach is developed. Vacancy-atom correlations are described using both the second-shell-jump and the nearest-neighbor-jump approximations which are shown to be usually sufficiently accurate. General expressions for Onsager coefficients in terms of microscopic interatomic interactions and some statistical averages are given. Both the analytical kinetic mean-field and the Monte Carlo methods for finding these averages are described. The theory developed is used to describe sharp concentration dependencies of diffusion coefficients in several iron-based alloy systems. For the bcc alloys FeCu, FeMn, and FeNi, we predict the notable increase of the iron self-diffusion coefficient with solute concentration c, up to several times, even though values of c possible for these alloys do not exceed some percent. For the bcc alloys FeCr at high temperatures T ≳ 1400 K, we show that the very strong and peculiar concentration dependencies of both tracer and chemical diffusion coefficients observed in these alloys can be naturally explained by the theory, without invoking exotic models discussed earlier.

  8. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.

    PubMed

    Wilson, S R; Mendelev, M I

    2016-04-14

    We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

  9. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals

    NASA Astrophysics Data System (ADS)

    Wilson, S. R.; Mendelev, M. I.

    2016-04-01

    We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

  10. Phonon spectrum and related thermodynamic properties of microcrack in bcc-Fe

    NASA Astrophysics Data System (ADS)

    Cao, Li-Xia; Wang, Chong-Yu

    2006-09-01

    The phonon spectrum and the related thermodynamic properties of microcracks in bcc-Fe are studied with the recursion method by using the Finnis-Sinclair (F-S) N-body potential. The initial configuration of the microcracks is established from an anisotropic linear elastic solution and relaxed to an equilibrium by molecular dynamics method. It is shown that the local vibrational density of states of the atoms near a crack tip is considerably different from the bulk phonon spectrum, which is closely associated with the local stress field around the crack tip; meanwhile, the local vibrational energies of atoms near the crack tip are higher than those of atoms in a perfect crystal. These results imply that the crack tip zone is in a complex stress state and closely related to the structure evolution of cracks. It is also found that the phonon excitation is a kind of local effect induced by microcracks. In addition, the microcrack system has a higher vibrational entropy, which reflects the character of phonon spectrum related to the stress field induced by cracks.

  11. An experimental statistical analysis of stress projection factors in BCC tantalum

    SciTech Connect

    Carroll, J. D.; Clark, B. G.; Buchheit, T. E.; Boyce, B. L.; Weinberger, C. R.

    2013-10-01

    Crystallographic slip planes in body centered cubic (BCC) metals are not fully understood. In polycrystals, there are additional confounding effects from grain interactions. This paper describes an experimental investigation into the effects of grain orientation and neighbors on elastic–plastic strain accumulation. In situ strain fields were obtained by performing digital image correlation (DIC) on images from a scanning electron microscope (SEM) and from optical microscopy. These strain fields were statistically compared to the grain structure measured by electron backscatter diffraction (EBSD). Spearman rank correlations were performed between effective strain and six microstructural factors including four Schmid factors associated with the <111> slip direction, grain size, and Taylor factor. Modest correlations (~10%) were found for a polycrystal tension specimen. The influence of grain neighbors was first investigated by re-correlating the polycrystal data using clusters of similarly-oriented grains identified by low grain boundary misorientation angles. Second, the experiment was repeated on a tantalum oligocrystal, with through-thickness grains. Much larger correlation coefficients were found in this multicrystal due to the dearth of grain neighbors and subsurface microstructure. Finally, a slip trace analysis indicated (in agreement with statistical correlations) that macroscopic slip often occurs on {110}<111> slip systems and sometimes by pencil glide on maximum resolved shear stress planes (MRSSP). These results suggest that Schmid factors are suitable for room temperature, quasistatic, tensile deformation in tantalum as long as grain neighbor effects are accounted for.

  12. Hydrogen-vacancy interaction in bcc iron: ab initio calculations and thermodynamics

    NASA Astrophysics Data System (ADS)

    Mirzaev, D. A.; Mirzoev, A. A.; Okishev, K. Yu.; Verkhovykh, A. V.

    2014-07-01

    The paper presents results of ab initio modelling of formation energies of vacancy-hydrogen complexes VHn and an extended variant of thermodynamic theory describing equilibrium concentrations of such complexes. A single H atom is shifted from vacancy to a neighbouring O-site by 1.19 Å. Two H atoms in a vacancy form a dumbbell with H-H distance of 2.38 Å being much greater than in H2 molecule. Configurations of three, four and five H atoms in a vacancy are more complex, and H-H distances gradually increase showing repulsion between hydrogen atoms. Binding energy of a VHn-1 complex with the next hydrogen atom to form VHn is 0.60, 0.61, 0.39, 0.37 and 0.31 for n = 1-5, which is close to other researchers' data. These results were used to construct an improved variant of thermodynamic description of vacancy-hydrogen interaction in a bcc solid solution taking into account both binding energies and hydrogen atom configurations in different VHn complexes. Calculations show that at low temperatures most vacancies are bound to several hydrogen atoms, and the equilibrium concentration of vacancies themselves significantly increases, in accordance with existing experiments.

  13. Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Vekilov, Yu. Kh.; Krasilnikov, O. M.; Lugovskoy, A. V.; Lozovik, Yu. E.

    2016-09-01

    The general method for the calculation of n th (n ≥2 ) order elastic constants of the loaded crystal is given in the framework of the nonlinear elasticity theory. For the crystals of cubic symmetry under hydrostatic compression, the two schemes of calculation of the elastic constants of second, third, and fourth order from energy-finite strain relations and stress-finite strain relations are implemented. Both techniques are applied for the calculation of elastic constants of orders from second to fourth to the bcc phase of tungsten at a 0-600 GPa pressure range. The energy and stress at the various pressures and deformations are obtained ab initio in the framework of projector augmented wave+generalized gradient approximation (PAW+GGA) method, as implemented in Vienna Ab initio Simulation Package (VASP) code. Using the obtained results, we found the pressure dependence of Grüneisen parameters for long-wave acoustic modes in this interval. The Lamé constants of second and third order were estimated for polycrystalline tungsten. The proposed method is applicable for crystals with arbitrary symmetry.

  14. Cluster packed structures in bulk metallic glasses created from BCC derivative compounds

    NASA Astrophysics Data System (ADS)

    Takeuchi, A.; Yubuta, K.; Inoue, A.

    2009-01-01

    Molecular dynamics simulations based on plastic crystal model were performed for the Fe69.0Nb10.3B20.7 and Zr57.1Ni28.6Al14.3 alloys to investigate their forming ability and features of the noncrystalline structures. The Fe69.0Nb10.3B20.7 and Zr57.1Ni28.6Al14.3 alloys were created from C6Cr23 and Ti4Ni2O structures, respectively, by assuming the presence of hypothetical clusters in the crystalline structures under a treatment that the clusters and glue atoms are regarded as the components. The analysis with total pair-distribution function, g(r), revealed that these alloys have high tendencies to form noncrystalline structures while their partial g(r) profiles for pairs among components showed the presence of medium range order. Cluster packed structures from bcc derivative compounds cause high forming ability of noncrystalline structure and the medium range order in the noncrystalline structure.

  15. Formation of stable sessile interstitial complexes in reactions between glissile dislocation loops in bcc Fe

    NASA Astrophysics Data System (ADS)

    Terentyev, Dmitry; Malerba, Lorenzo; Klaver, Peter; Olsson, Par

    2008-12-01

    Clusters of self-interstitial atoms (loops) are commonly observed in the microstructure of irradiated metals. These clusters can be formed directly in high-energy displacement cascades or by growth as a result of interaction between individual self interstitials. The majority of these clusters have features of glissile dislocation loops and migrate by fast one-dimensional glide. In this paper, we present results of a systematic molecular dynamics (MD) study of reactions involving glissile interstitial loops. By the example of bcc iron we demonstrate that the reactions can produce a number of specific, stable microstructural features, with different properties compared to the reactants. Namely, the reactions between the most common glissile clusters of <1 1 1> crowdions can result in coarsening or formation of immobile self interstitial complexes. The coarsening leads to a decrease of the total dislocation line length and therefore is favourable. The structure and stability of the junction formed in the reactions has been studied using many-body potentials and density functional theory (DFT) techniques. No evidence of the formation of a <1 0 0> loop from two glissile <1 1 1> clusters was found among the studied reactions. The immobile self interstitial complexes that form as a result of these reaction have, however, high binding energies, of the order of tens of eV, implying that a relatively long life time should be assigned to the resulting configurations and therefore that such objects are expected to contribute to the evolution of the microstructure under irradiation.

  16. Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

    NASA Astrophysics Data System (ADS)

    H, D. Aristizabal; P, A. Parra; P, López; E, Restrepo-Parra

    2016-01-01

    This work has two main purposes: (i) introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and (ii) providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics (MD) simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane (100) and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied. Project supported by la DirecciónNacional de Investigación of the Universidad Nacional de Colombia, “the Theoretical Study of Physical Properties of Hard Materials for Technological Applications” (Grant No. 20101007903).

  17. A new mechanism of loop formation and transformation in bcc iron without dislocation reaction

    NASA Astrophysics Data System (ADS)

    Chen, J.; Gao, N.; Jung, P.; Sauvage, T.

    2013-10-01

    Structure and kinetics of dislocation loops in α-Fe is an active field in material science, due to their implications on fundamental understanding as well as application of structural materials in irradiation environments. Recent computer simulations provoke new conceptions, which call for experimental verification. The present investigation reports transmission electron microscopy of small interstitial dislocation loops (2.5-10 nm diameters) in bcc iron, irradiated with 25 MeV α-particles at 573 K up to 0.13 dpa. The observed <1 0 0> and ½<1 1 1> loops have habit planes of (1 0 0), and (1 1 0), (1 1 1) and (2 1 1), respectively. Furthermore it is observed that loops also contain ½<1 1 1>{2 1 1} and <1 0 0>{1 0 0} components which are considered as intermediate stages of transformation of ½<1 1 1> loops to <1 0 0>. Based on these observations, a new mechanism of loop formation and transformation by self-interstitial atoms aggregation is proposed, with concurrent molecular dynamic simulations supporting the kinetic feasibility of the proposed process.

  18. Atomistic studies of nucleation of He clusters and bubbles in bcc iron

    NASA Astrophysics Data System (ADS)

    Yang, L.; Deng, H. Q.; Gao, F.; Heinisch, H. L.; Kurtz, R. J.; Hu, S. Y.; Li, Y. L.; Zu, X. T.

    2013-05-01

    Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe-Fe interatomic potential, along with Ackland potential for the Fe-Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form <111> clusters, and only the dislocation loops with a Burgers vector of b = 1/2 <111> appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster-loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger.

  19. Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

    NASA Technical Reports Server (NTRS)

    Good, Brian; Chaka, Anne; Bozzolo, Guillermo

    2003-01-01

    Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

  20. Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals

    NASA Astrophysics Data System (ADS)

    Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei

    2016-07-01

    We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.

  1. Atomic and magnetic ordering in bcc Cu-Al-Mn: computational study

    NASA Astrophysics Data System (ADS)

    Alés, Alejandro; Lanzini, Fernando

    2014-12-01

    The β phase of the ternary alloy Cu-Al-Mn, with bcc structure, displays an interesting variety of long-range atomic ordering and magnetic transitions. In this work, we present a model that allows an accurate reproduction of the measured critical temperatures for alloys with compositions along the pseudobinary line Cu3Al ↔ Cu2AlMn. The method is based on the Monte Carlo technique, allowing simultaneous evolution of the atomic distribution and the magnetic state. The configurational part of the energy is represented with a three-state Hamiltonian; the six interchange energies that govern the chemical interactions between nearest and next-nearest neighbours atoms have been determined. The magnetic counterpart is modelled by means of an Ising model. The predicted Curie temperatures agree well with the experimental values when it is assumed that the crystal configuration remains fixed and with the maximum possible degree of atomic ordering. The effects of configurational disorder on the magnetic transition have been evaluated.

  2. Phase-field crystal modeling of equilibrium bcc-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Wu, Kuo-An; Karma, Alain

    2007-11-01

    We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out which exploits the fact that the amplitudes of crystal density waves decay slowly into the liquid in the physically relevant limit where the freezing transition is weakly first order. This analysis yields a set of coupled equations for these amplitudes that is similar to the set of equations derived from Ginzburg-Landau (GL) theory [K.-A. Wu , Phys. Rev. B 73, 094101 (2006)]. The two sets only differ in the details of higher order nonlinear couplings between different density waves, which is determined by the form of the nonlinearity assumed in the PFC model and by the ansatz that all polygons with the same number of sides have equal weight in GL theory. Despite these differences, for parameters (liquid structure factor and solid density wave amplitude) of Fe determined from molecular dynamics (MD) simulations, the PFC and GL amplitude equations yield very similar predictions for the overall magnitude and anisotropy of the interfacial free-energy and density wave profiles. These predictions are compared with MD simulations as well as numerical solutions of the PFC model.

  3. Crystallization and preliminary crystallographic analysis of histamine dehydrogenase from Natrinema gari BCC 24369

    PubMed Central

    Zhou, Dongwen; Visessanguan, Wonnop; Chaikaew, Siriporn; Benjakul, Soottawat; Oda, Kohei; Wlodawer, Alexander

    2014-01-01

    Histamine dehydrogenase (HADH) catalyzes the oxidative deamination of histamine, resulting in the production of imidazole acetaldehyde and an ammonium ion. The enzyme isolated from the newly identified halophilic archaeon Natrinema gari BCC 24369 is significantly different from the previously described protein from Nocardioides simplex. This newly identified HADH comprises three subunits with molecular weights of 49.0, 24.7 and 23.9 kDa, respectively, and is optimally active under high-salt conditions (3.5–5 M NaCl). As a step in the exploration of the unique properties of the protein, the HADH heterotrimer was purified and crystallized. Crystals were obtained using the sitting-drop vapor-diffusion method from a solution composed of 0.2 M calcium chloride dihydrate, 0.1 M HEPES pH 7.5, 28% PEG 400. Diffraction data were collected at −173°C to a resolution limit of 2.4 Å on the Southeast Regional Collaborative Access Team (SER-CAT) beamline 22-ID at the Advanced Photon Source, Argonne National Laboratory. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 211.9, b = 58.6, c = 135.4 Å, β = 103.0°. The estimated Matthews coefficient is 3.21 Å3 Da−1, corresponding to 61.7% solvent content. PMID:25005094

  4. 3D dislocation dynamics: stress-strain behavior and hardening mechanisms in FCC and BCC metals

    SciTech Connect

    Hirth, J P; Rhee, M; Zhib, H M; de la Rubia, T D

    1999-02-19

    A dislocation dynamics (DD) model for plastic deformation, connecting the macroscopic mechanical properties to basic physical laws governing dislocation mobility and related interaction mechanisms, has been under development. In this model there is a set of critical reactions that determine the overall results of the simulations, such as the stress-strain curve. These reactions are, annihilation, formation of jogs, junctions, and dipoles, and cross-slip. In this paper we discuss these reactions and the manner in which they influence the simulated stress- strain behavior in fcc and bcc metals. In particular, we examine the formation (zipping) and strength of dipoles and junctions, and effect of jogs, using the dislocation dynamics model. We show that the strengths (unzipping) of these reactions for various configurations can be determined by direct evaluation of the elastic interactions. Next, we investigate the phenomenon of hardening in metals subjected to cascade damage dislocations. The microstructure investigated consists of small dislocation loops decorating the mobile dislocations. Preliminary results reveal that these loops act as hardening agents, trapping the dislocations and resulting in increased hardening.

  5. AB INITIO CALCULATIONS OF ELASTIC CONSTANTS OF BCC V-NB SYSTEM AT HIGH PRESSURES

    SciTech Connect

    Landa, A; Klepeis, J; Soderlind, P; Naumov, I; Velikokhatnyi, O; Vitos, L; Ruban, A

    2005-05-02

    First-principles total energy calculation based on the exact muffin-tin orbital and full potential linear muffin-tin orbital methods were used to calculate the equation of state and shear elastic constants of bcc V, Nb, and the V{sub 95}Nb{sub 05} disordered alloy as a function of pressure up to 6 Mbar. We found a mechanical instability in C{sub 44} and a corresponding softening in C at pressures {approx} 2 Mbar for V. Both shear elastic constants show softening at pressures {approx} 0.5 Mbar for Nb. Substitution of 5 at. % of V with Nb removes the instability of V with respect to trigonal distortions in the vicinity of 2 Mbar pressure, but still leaves the softening of C{sub 44} in this pressure region. We argue that the pressure induced shear instability (softening) of V (Nb) originates from the electronic system and can be explained by a combination of the Fermi surface nesting, electronic topological transition, and band Jahn-Teller effect.

  6. Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals

    NASA Astrophysics Data System (ADS)

    Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei

    2016-09-01

    We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.

  7. Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

    SciTech Connect

    Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

    2012-01-01

    Simulations of displacement cascade annealing were carried out using object kinetic Monte Carlo based on an extensive MD database including various primary knock-on atom energies and directions. The sensitivity of the results to a broad range of material and model parameters was examined. The diffusion mechanism of interstitial clusters has been identified to have the most significant impact on the fraction of stable interstitials that escape the cascade region. The maximum level of recombination was observed for the limiting case in which all interstitial clusters exhibit 3D random walk diffusion. The OKMC model was parameterized using two alternative sets of defect migration and binding energies, one from ab initio calculations and the second from an empirical potential. The two sets of data predict essentially the same fraction of surviving defects but different times associated with the defect escape processes. This study provides a comprehensive picture of the first phase of long-term defect evolution in bcc iron and generates information that can be used as input data for mean field rate theory (MFRT) to predict the microstructure evolution of materials under irradiation. In addition, the limitations of the current OKMC model are discussed and a potential way to overcome these limitations is outlined.

  8. Production and characterization of multi-polysaccharide degrading enzymes from Aspergillus aculeatus BCC199 for saccharification of agricultural residues.

    PubMed

    Suwannarangsee, Surisa; Arnthong, Jantima; Eurwilaichitr, Lily; Champreda, Verawat

    2014-10-01

    Enzymatic hydrolysis of lignocellulosic biomass into fermentable sugars is a key step in the conversion of agricultural by-products to biofuels and value-added chemicals. Utilization of a robust microorganism for on-site production of biomass-degrading enzymes has gained increasing interest as an economical approach for supplying enzymes to biorefinery processes. In this study, production of multi-polysaccharide-degrading enzymes from Aspergillus aculeatus BCC199 by solid-state fermentation was improved through the statistical design approach. Among the operational parameters, yeast extract and soybean meal as well as the nonionic surfactant Tween 20 and initial pH were found as key parameters for maximizing production of cellulolytic and hemicellulolytic enzymes. Under the optimized condition, the production of FPase, endoglucanase, β-glucosidase, xylanase, and β-xylosidase was achieved at 23, 663, 88, 1,633, and 90 units/g of dry substrate, respectively. The multi-enzyme extract was highly efficient in the saccharification of alkaline-pretreated rice straw, corn cob, and corn stover. In comparison with commercial cellulase preparations, the BCC199 enzyme mixture was able to produce remarkable yields of glucose and xylose, as it contained higher relative activities of β-glucosidase and core hemicellulases (xylanase and β-xylosidase). These results suggested that the crude enzyme extract from A. aculeatus BCC199 possesses balanced cellulolytic and xylanolytic activities required for the efficient saccharification of lignocellulosic biomass feedstocks, and supplementation of external β-glucosidase or xylanase was dispensable. The work thus demonstrates the high potential of A. aculeatus BCC199 as a promising producer of lignocellulose-degrading enzymes for the biomass conversion industry. PMID:25001556

  9. Rigidity of lattice domes

    NASA Technical Reports Server (NTRS)

    Savelyev, V. A.

    1979-01-01

    The means of ensuring total rigidity of lattice domes, using comparison with solid shells of 1-3 layers are discussed. Irregularities of manufacture, processing, and other factors are considered, as they relate to diminution of rigidity. The discussion uses the concepts of upper and lower critical loads on the structure in question.

  10. Supersymmetry on the Lattice

    NASA Astrophysics Data System (ADS)

    Schaich, David

    2016-03-01

    Lattice field theory provides a non-perturbative regularization of strongly interacting systems, which has proven crucial to the study of quantum chromodynamics among many other theories. Supersymmetry plays prominent roles in the study of physics beyond the standard model, both as an ingredient in model building and as a tool to improve our understanding of quantum field theory. Attempts to apply lattice techniques to supersymmetric field theories have a long history, but until recently these efforts have generally encountered insurmountable difficulties related to the interplay of supersymmetry with the lattice discretization of spacetime. In recent years these difficulties have been overcome for a class of theories that includes the particularly interesting case of maximally supersymmetric Yang-Mills (N = 4 SYM) in four dimensions, which is a cornerstone of AdS/CFT duality. In combination with computational advances this progress enables practical numerical investigations of N = 4 SYM on the lattice, which can address questions that are difficult or impossible to handle through perturbation theory, AdS/CFT duality, or the conformal bootstrap program. I will briefly review some of the new ideas underlying this recent progress, and present some results from ongoing large-scale numerical calculations, including comparisons with analytic predictions.

  11. Progress in lattice QCD

    SciTech Connect

    Andreas S. Kronfeld

    2002-09-30

    After reviewing some of the mathematical foundations and numerical difficulties facing lattice QCD, I review the status of several calculations relevant to experimental high-energy physics. The topics considered are moments of structure functions, which may prove relevant to search for new phenomena at the LHC, and several aspects of flavor physics, which are relevant to understanding CP and flavor violation.

  12. The JKJ Lattice

    NASA Astrophysics Data System (ADS)

    Shigaki, Kenta; Noda, Fumiaki; Yamamoto, Kazami; Machida, Shinji; Molodojentsev, Alexander; Ishi, Yoshihiro

    2002-12-01

    The JKJ high-intensity proton accelerator facility consists of a 400-MeV linac, a 3-GeV 1-MW rapid-cycling synchrotron and a 50-GeV 0.75-MW synchrotron. The lattice and beam dynamics design of the two synchrotrons are reported.

  13. Fibonacci Optical Lattices

    NASA Astrophysics Data System (ADS)

    Singh, Kevin; Geiger, Zachary; Senaratne, Ruwan; Rajagopal, Shankari; Fujiwara, Kurt; Weld, David; Weld Group Team

    2015-05-01

    Quasiperiodicity is intimately involved in quantum phenomena from localization to the quantum Hall effect. Recent experimental investigation of quasiperiodic quantum effects in photonic and electronic systems have revealed intriguing connections to topological phenomena. However, such experiments have been limited by the absence of techniques for creating tunable quasiperiodic structures. We propose a new type of quasiperiodic optical lattice, constructed by intersecting a Gaussian beam with a 2D square lattice at an angle with an irrational tangent. The resulting potential, a generalization of the Fibonacci lattice, is a physical realization of the mathematical ``cut-and-project'' construction which underlies all quasiperiodic structures. Calculation of the energies and wavefunctions of atoms loaded into the proposed quasiperiodic lattice demonstrate a fractal energy spectrum and the existence of edge states. We acknowledge support from the ONR (award N00014-14-1-0805), the ARO and the PECASE program (award W911NF-14-1-0154), the AFOSR (award FA9550-12-1-0305), and the Alfred P. Sloan foundation (grant BR2013-110).

  14. Shaken Lattice Interferometry

    NASA Astrophysics Data System (ADS)

    Weidner, Carrie; Yu, Hoon; Anderson, Dana

    2015-05-01

    This work introduces a method to perform interferometry using atoms trapped in an optical lattice. Starting at t = 0 with atoms in the ground state of a lattice potential V(x) =V0cos [ 2 kx + ϕ(t) ] , we show that it is possible to transform from one atomic wavefunction to another by a prescribed shaking of the lattice, i.e., by an appropriately tailored time-dependent phase shift ϕ(t) . In particular, the standard interferometer sequence of beam splitting, propagation, reflection, reverse propagation, and recombination can be achieved via a set of phase modulation operations {ϕj(t) } . Each ϕj(t) is determined using a learning algorithm, and the split-step method calculates the wavefunction dynamics. We have numerically demonstrated an interferometer in which the shaken wavefunctions match the target states to better than 1 % . We carried out learning using a genetic algorithm and optimal control techniques. The atoms remain trapped in the lattice throughout the full interferometer sequence. Thus, the approach may be suitable for use in an dynamic environment. In addition to the general principles, we discuss aspects of the experimental implementation. Supported by the Office of Naval Research (ONR) and Northrop Grumman.

  15. Analysis of BCC-HCP Reconstructive Transformation in Ti by Coupling Symmetry to First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Hatch, D. M.; Stokes, H. T.; Srinivasan, S. G.; Lookman, T.; Saxena, A.

    2002-03-01

    Many structural transformations involve no group-subgroup relationship and hence are beyond the purview of the classical Landau theory. We study a titanium martensitic transformation from a body-centered cubic (BCC) to a hexagonal close-packed (HCP) phase. We present a systematic and general methodology to describe this and related reconstructive transformations by coupling group-symmetry arguments to first-principles calculations. We describe (i) a symmetry-based four-step algorithm to enumerate transformation paths, (ii) evaluate the energy barriers along these transformation paths using all-electron first principles calculations, (iii) choose the path with the least energy barrier and deduce its full set of primary and secondary order parameters (OP's) to establish an appropriate Landau-Ginsburg free-energy functional,(iv) for the minimum energy path, identify a special point of the primary OP corresponding to the end product phase as a function of local distortions. Specifically, we find a generalization of the Burger's mechinism for this transformation. Our procedure is rigorous and general enough to be applicable to other reconstructive transitions such as BCC-FCC, HCP-OMEGA, BCC-OMEGA, etc.

  16. Evaluation of the summer precipitation over China simulated by BCC_CSM model with different horizontal resolutions during the recent half century

    NASA Astrophysics Data System (ADS)

    Kan, Mengyun; Huang, Anning; Zhao, Yong; Zhou, Yang; Yang, Ben; Wu, Haomin

    2015-05-01

    The performance of Beijing Climate Center climate system model with different horizontal resolutions (BCC_CSM1.1 with coarse resolution and BCC_CSM1.1 m with fine resolution) in simulating the summer precipitation over China during the recent half century is evaluated, and the possible underlying physical mechanisms related to the model biases are also further analyzed and discussed. Results show that increasing horizontal resolution does improve the summer precipitation simulation over most part of China especially in western China due to the more realistic description of the topography. However, the summer precipitation amount (PA) over eastern China characterized by monsoonal climates is much more underestimated in the finer resolution model. It is also noted that the improvement (deterioration) of the summer PA over western (eastern) China in BCC_CSM1.1 m model is mainly due to the better (worse) simulation of the moderate and heavy precipitation relative to BCC_CSM1.1 model. In addition, increasing model horizontal resolution can significantly improve the convective precipitation simulation especially over western China but shows very limited improvement in the large-scale precipitation simulation. The much more underestimated summer PA over eastern China in BCC_CSM1.1 m model relative to BCC_CSM1.1 model is due to the significantly reduced positive biases of the convective PA but few changes in the negative biases of the large-scale PA. Further mechanism analysis suggests that both the underestimated land-sea thermal contrast and the overestimated Western Pacific subtropical high result in much less northeastward water vapor transport and summer PA over eastern China in BCC_CSM1.1 m model than in BCC_CSM1.1 model.

  17. Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys

    NASA Astrophysics Data System (ADS)

    Wróbel, Jan S.; Nguyen-Manh, Duc; Lavrentiev, Mikhail Yu.; Muzyk, Marek; Dudarev, Sergei L.

    2015-01-01

    The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, and Cr-Ni alloys, and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), cluster expansion (CE), and magnetic cluster expansion (MCE) approaches. Energies, magnetic moments, and volumes of more than 500 alloy structures have been evaluated using DFT, and the predicted most stable configurations are compared with experimental observations. Deviations from the Vegard law in fcc Fe-Cr-Ni alloys, resulting from the nonlinear variation of atomic magnetic moments as functions of alloy composition, are observed. The accuracy of the CE model is assessed against the DFT data, where for ternary Fe-Cr-Ni alloys the cross-validation error is found to be less than 12 meV/atom. A set of cluster interaction parameters is defined for each alloy, where it is used for predicting new ordered alloy structures. The fcc Fe2CrNi phase with Cu2NiZn -like crystal structure is predicted to be the global ground state of ternary Fe-Cr-Ni alloys, with the lowest chemical ordering temperature of 650 K. DFT-based Monte Carlo (MC) simulations are applied to the investigation of order-disorder transitions in Fe-Cr-Ni alloys. The enthalpies of formation of ternary alloys predicted by MC simulations at 1600 K, combined with magnetic correction derived from MCE, are in excellent agreement with experimental values measured at 1565 K. The relative stability of fcc and bcc phases is assessed by comparing the free energies of alloy formation. The evaluation of the free energies involved the application of a dedicated algorithm for computing the configurational entropies of the alloys. Chemical order is analyzed, as a function of temperature and composition, in terms of the Warren-Cowley short-range order (SRO) parameters and effective chemical pairwise interactions. In addition to compositions close to binary intermetallic phases CrNi2, FeNi, FeNi3, and FeNi8, pronounced chemical order is found

  18. Lattice Quantum Chromodynamics

    NASA Astrophysics Data System (ADS)

    Sachrajda, C. T.

    2016-10-01

    I review the the application of the lattice formulation of QCD and large-scale numerical simulations to the evaluation of non-perturbative hadronic effects in Standard Model Phenomenology. I present an introduction to the elements of the calculations and discuss the limitations both in the range of quantities which can be studied and in the precision of the results. I focus particularly on the extraction of the QCD parameters, i.e. the quark masses and the strong coupling constant, and on important quantities in flavour physics. Lattice QCD is playing a central role in quantifying the hadronic effects necessary for the development of precision flavour physics and its use in exploring the limits of the Standard Model and in searches for inconsistencies which would signal the presence of new physics.

  19. Introduction to lattice QCD

    SciTech Connect

    Gupta, R.

    1998-12-31

    The goal of the lectures on lattice QCD (LQCD) is to provide an overview of both the technical issues and the progress made so far in obtaining phenomenologically useful numbers. The lectures consist of three parts. The author`s charter is to provide an introduction to LQCD and outline the scope of LQCD calculations. In the second set of lectures, Guido Martinelli will discuss the progress they have made so far in obtaining results, and their impact on Standard Model phenomenology. Finally, Martin Luescher will discuss the topical subjects of chiral symmetry, improved formulation of lattice QCD, and the impact these improvements will have on the quality of results expected from the next generation of simulations.

  20. Plasticity and Failure in Nanocrystalline BCC Metals via Molecular Dynamics Simulation

    SciTech Connect

    Rudd, R E

    2010-09-29

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  1. Paramagnetic atom number and paramagnetic critical pressure of the sc, bcc and fcc Ising nanolattices

    NASA Astrophysics Data System (ADS)

    Şarlı, Numan

    2015-01-01

    The effects of the magnetic atom number in the unit volume on the magnetic properties are investigated by using sc (n=8), bcc (n=9) and fcc (n=14) Ising NLs within the effective field theory with correlations. We find that the magnetic properties expand as the magnetic atom number increases in the unit volume and this expanding constitutes an elliptical path at TC. The effect of the magnetic atom number (n) in the unit volume on the magnetic properties (mp) appear as nsc

  2. Revisiting the microtrabecular lattice.

    PubMed

    Clegg, James S

    2010-11-01

    The 'microtrabecular lattice' (MTL) that Keith Porter described in the 1970s and 1980s is reconsidered as a proposed fundamental cytoplasmic structure of eukaryotic cells. Although considered to be an artefact by most cell biologists of his time (and probably ours), the case is made that something like the MTL may well exist, but in a much more dynamic form than images from electron microscopy imply and convey.

  3. Magnetic and Lattice Interaction in 3d Transition Metal Compounds

    NASA Astrophysics Data System (ADS)

    Jassim, Ishmaeel Khalil

    Available from UMI in association with The British Library. The importance and nature of magnetic and lattice degrees of freedom and their interaction in transition metal magnets has been investigated. As an example of localised behaviour, Heusler alloys in which the magnetic moment was confined to Mn atoms were chosen, e.g. Pd_2MnIn. The manganese atoms are separated by more than 4.6A. By systematically changing Pd for either Ag or Au the electron concentration can be varied in a continuous manner. Dependent upon the electron concentration several different antiferromagnetic structures consistent with an fcc lattice are observed at low temperatures. The type of magnetic order gives rise to distinct lattice distortion characteristic of the magnetic symmetry. A wide range of bulk measurements was carried out to characterise the materials, e.g. X-ray, neutron diffraction, magnetic susceptibility and specific heat (using both pulse and continuous heating techniques). The magnetic structures were, in some instances, frustrated as may be expected for antiferromagnetism on an fcc lattice. As an example of itinerant behaviour the Fe-Ni system was chosen. rm Fe_{1 -x}Ni_ x alloy systems have long been of considerable interest since rm Fe_ {65}Ni_{35} shows an anomalously small thermal expansion below T_ {rm c}. Numerous experiments have been carried out to understand this phenomenon, the Invar effect. The effect is most pronounced close to the composition defining the phase boundary between the bcc and fcc structures. The interplay between the magnetic and lattice degrees of freedom were investigated on an atomic scale using inelastic polarised neutron scattering. The polarisation dependence of the magneto vibrational scattering of the one phonon cross-sections has been investigated as a continuous function of q throughout the Brillouin zone in the Invar alloy rm Fe_{65 }Ni_{35}, and in two other FeNi samples out side the Invar region. The magneto vibrational scattering is

  4. A Mechanical Lattice Aid for Crystallography Teaching.

    ERIC Educational Resources Information Center

    Amezcua-Lopez, J.; Cordero-Borboa, A. E.

    1988-01-01

    Introduces a 3-dimensional mechanical lattice with adjustable telescoping mechanisms. Discusses the crystalline state, the 14 Bravais lattices, operational principles of the mechanical lattice, construction methods, and demonstrations in classroom. Provides lattice diagrams, schemes of the lattice, and various pictures of the lattice. (YP)

  5. A lattice-free concept lattice update algorithm

    NASA Astrophysics Data System (ADS)

    Outrata, Jan

    2016-02-01

    Upon a change of input data, one usually wants an update of output computed from the data rather than recomputing the whole output over again. In Formal Concept Analysis, update of concept lattice of input data when introducing new objects to the data can be done by any of the so-called incremental algorithms for computing concept lattice. The algorithms use and update the lattice while introducing new objects to input data one by one. The present concept lattice of input data without the new objects is thus required by the computation. However, the lattice can be large and may not fit into memory. In this paper, we propose an efficient algorithm for updating the lattice from the present and new objects only, not requiring the possibly large concept lattice of present objects. The algorithm results as a modification of the Close-by-One algorithm for computing the set of all formal concepts, or its modifications like Fast Close-by-One, Parallel Close-by-One or Parallel Fast Close-by-One, to compute new and modified formal concepts and the changes of the lattice order relation only. The algorithm can be used not only for updating the lattice when new objects are introduced but also when some existing objects are removed from the input data or attributes of the objects are changed. We describe the algorithm, discuss efficiency issues and present an experimental evaluation of its performance and a comparison with the AddIntent incremental algorithm for computing concept lattice.

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

    SciTech Connect

    Chui, C. P.; Zhou, Yan

    2014-08-15

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

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

    NASA Astrophysics Data System (ADS)

    Chui, C. P.; Zhou, Yan

    2014-08-01

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

  8. Influence of Ni on the lattice stability of Fe-Ni alloys at multimegabar pressures

    NASA Astrophysics Data System (ADS)

    Vekilova, O. Yu.; Simak, S. I.; Ponomareva, A. V.; Abrikosov, I. A.

    2012-12-01

    The lattice stability trends of the primary candidate for Earth's core material, the Fe-Ni alloy, were examined from first principles. We employed the exact muffin-tin orbital method (EMTO) combined with the coherent potential approximation (CPA) for the treatment of alloying effects. It was revealed that high pressure reverses the trend in the relative stabilities of the body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) phases observed at ambient conditions. In the low pressure region the increase of Ni concentration in the Fe-Ni alloy enhances the bcc phase destabilization relative to the more close-packed fcc and hcp phases. However, at 300 GPa (Earth's core pressure), the effect of Ni addition is opposite. The reverse of the trend is associated with the suppression of the ferromagnetism of Fe when going from ambient pressures to pressure conditions corresponding to those of Earth's core. The first-principles results are explained in the framework of the canonical band model.

  9. Lattice-induced nonadiabatic frequency shifts in optical lattice clocks

    SciTech Connect

    Beloy, K.

    2010-09-15

    We consider the frequency shift in optical lattice clocks which arises from the coupling of the electronic motion to the atomic motion within the lattice. For the simplest of three-dimensional lattice geometries this coupling is shown to affect only clocks based on blue-detuned lattices. We have estimated the size of this shift for the prospective strontium lattice clock operating at the 390-nm blue-detuned magic wavelength. The resulting fractional frequency shift is found to be on the order of 10{sup -18} and is largely overshadowed by the electric quadrupole shift. For lattice clocks based on more complex geometries or other atomic systems, this shift could potentially be a limiting factor in clock accuracy.

  10. Single identities for lattice theory and for weakly associative lattices

    SciTech Connect

    McCune, W.; Padmanabhan, R.

    1995-03-13

    We present a single identity for the variety of all lattices that is much simpler than those previously known to us. We also show that the variety of weakly associative lattices is one-based, and we present a generalized one-based theorem for subvarieties of weakly associative lattices that can be defined with absorption laws. The automated theorem-proving program OTTER was used in substantial way to obtain the results.

  11. A new parameterization for ice cloud optical properties used in BCC-RAD and its radiative impact

    NASA Astrophysics Data System (ADS)

    Zhang, Hua; Chen, Qi; Xie, Bing

    2015-01-01

    A new parameterization of the solar and infrared optical properties of ice clouds that considers the multiple habits of ice particles was developed on the basis of a prescribed dataset. First, the fitting formulae of the bulk extinction coefficient, single-scatter albedo, asymmetry factor, and δ-function forward-peak factor at the given 65 wavelengths as a function of effective radius were created for common scenarios, which consider a greater number of wavelengths and are more accurate than those used previously. Then, the band-averaged volume extinction and absorption coefficients, asymmetry factor and forward-peak factor of ice cloud were derived for the BCC-RAD (Beijing Climate Center radiative transfer model) using a parameter reference table. Finally, the newly developed and the original schemes in the BCC-RAD and the commonly used Fu Scheme of ice cloud were all applied to the BCC-RAD. Their influences on radiation calculations were compared using the mid-latitude summer atmospheric profile with ice clouds under no-aerosol conditions, and produced a maximum difference of approximately 30.0 W/m2 for the radiative flux, and 4.0 K/d for the heating rate. Additionally, a sensitivity test was performed to investigate the impact of the ice crystal density on radiation calculations using the three schemes. The results showed that the maximum difference was 68.1 W/m2 for the shortwave downward radiative flux (for the case of perpendicular solar insolation), and 4.2 K/d for the longwave heating rate, indicating that the ice crystal density exerts a significant effect on radiation calculations for a cloudy atmosphere.

  12. Engineered nonlinear lattices.

    PubMed

    Clausen, C B; Christiansen, P L; Torner, L; Gaididei, Y B

    1999-11-01

    We show that with the quasi-phase-matching technique it is possible to fabricate stripes of nonlinearity that trap and guide light like waveguides. We investigate an array of such stripes and find that when the stripes are sufficiently narrow, the beam dynamics is governed by a quadratic nonlinear discrete equation. The proposed structure therefore provides an experimental setting for exploring discrete effects in a controlled manner. In particular, we show propagation of breathers that are eventually trapped by discreteness. When the stripes are wide the beams evolve in a structure we term a quasilattice, which interpolates between a lattice system and a continuous system. PMID:11970457

  13. Infinite magnetoresistance from the spin dependent proximity effect in symmetry driven bcc-Fe/V/Fe heteroepitaxial superconducting spin valves.

    PubMed

    Miao, Guo-Xing; Ramos, Ana V; Moodera, Jagadeesh S

    2008-09-26

    Superconductivity in fully epitaxial bcc-Fe/V/Fe hybrid spin valve structures is influenced by the spin currents and supercurrents as well as band symmetry. The transition temperature is spin dependent in the presence of the proximity effect. A unique feature in this system is the band symmetry filtering taking place at the Fe/V interface. The absence of Delta2 Bloch states at the Fermi level in the Fe spin majority channel leads to spin selectivity and reduced transparency at the interface. Infinite magnetoresistance with clear remanence states is obtained, and implies the potential for spintronic applications. PMID:18851482

  14. Computation of the lattice Green function for a dislocation

    NASA Astrophysics Data System (ADS)

    Tan, Anne Marie Z.; Trinkle, Dallas R.

    2016-08-01

    Modeling isolated dislocations is challenging due to their long-ranged strain fields. Flexible boundary condition methods capture the correct long-range strain field of a defect by coupling the defect core to an infinite harmonic bulk through the lattice Green function (LGF). To improve the accuracy and efficiency of flexible boundary condition methods, we develop a numerical method to compute the LGF specifically for a dislocation geometry; in contrast to previous methods, where the LGF was computed for the perfect bulk as an approximation for the dislocation. Our approach directly accounts for the topology of a dislocation, and the errors in the LGF computation converge rapidly for edge dislocations in a simple cubic model system as well as in BCC Fe with an empirical potential. When used within the flexible boundary condition approach, the dislocation LGF relaxes dislocation core geometries in fewer iterations than when the perfect bulk LGF is used as an approximation for the dislocation, making a flexible boundary condition approach more efficient.

  15. Two Nucleons on a Lattice

    SciTech Connect

    S.R. Beane; P.F.Bedaque; A. Parreno; M.J. Savage

    2004-04-01

    The two-nucleon sector is near an infrared fixed point of QCD and as a result the S-wave scattering lengths are unnaturally large compared to the effective ranges and shape parameters. It is usually assumed that a lattice QCD simulation of the two-nucleon sector will require a lattice that is much larger than the scattering lengths in order to extract quantitative information. In this paper we point out that this does not have to be the case: lattice QCD simulations on much smaller lattices will produce rigorous results for nuclear physics.

  16. Nuclear Physics and Lattice QCD

    SciTech Connect

    Beane, Silas

    2003-11-01

    Impressive progress is currently being made in computing properties and interac- tions of the low-lying hadrons using lattice QCD. However, cost limitations will, for the foreseeable future, necessitate the use of quark masses, Mq, that are signif- icantly larger than those of nature, lattice spacings, a, that are not significantly smaller than the physical scale of interest, and lattice sizes, L, that are not sig- nificantly larger than the physical scale of interest. Extrapolations in the quark masses, lattice spacing and lattice volume are therefore required. The hierarchy of mass scales is: L 1 j Mq j â ºC j a 1 . The appropriate EFT for incorporating the light quark masses, the finite lattice spacing and the lattice size into hadronic observables is C-PT, which provides systematic expansions in the small parame- ters e m L, 1/ Lâ ºC, p/â ºC, Mq/â ºC and aâ ºC . The lattice introduces other unphysical scales as well. Lattice QCD quarks will increasingly be artificially separated

  17. Elimination of spurious lattice fermion solutions and noncompact lattice QCD

    SciTech Connect

    Lee, T.D.

    1997-09-22

    It is well known that the Dirac equation on a discrete hyper-cubic lattice in D dimension has 2{sup D} degenerate solutions. The usual method of removing these spurious solutions encounters difficulties with chiral symmetry when the lattice spacing l {ne} 0, as exemplified by the persistent problem of the pion mass. On the other hand, we recall that in any crystal in nature, all the electrons do move in a lattice and satisfy the Dirac equation; yet there is not a single physical result that has ever been entangled with a spurious fermion solution. Therefore it should not be difficult to eliminate these unphysical elements. On a discrete lattice, particle hop from point to point, whereas in a real crystal the lattice structure in embedded in a continuum and electrons move continuously from lattice cell to lattice cell. In a discrete system, the lattice functions are defined only on individual points (or links as in the case of gauge fields). However, in a crystal the electron state vector is represented by the Bloch wave functions which are continuous functions in {rvec {gamma}}, and herein lies one of the essential differences.

  18. THERMAL STABILITY AND MECHANICAL BEHAVIOR OF ULTRA-FINE BCC TA AND V COATINGS

    SciTech Connect

    Jankowski, A F; Go, J; Hayes, J P

    2006-11-03

    Ultra-refined microstructures of both tantalum (Ta) and vanadium (V) are produced using electron-beam evaporation and magnetron sputtering deposition. The thermal stability of the micron-to-submicron grain size foils is examined to quantify the kinetics and activation energy of diffusion, as well as identify the temperature transition in dominant mechanism from grain boundary to lattice diffusion. The activation energies for boundary diffusion in Ta and V determined from grain growth are 0.3 and 0.2 eV{center_dot}atom{sup -1}, respectively, versus lattice diffusion values of 4.3 and 3.2 eV{center_dot}atom{sup -1}, respectively. The mechanical behavior, as characterized by strength and hardness, is found to inversely scale with square-root grain size according to the Hall-Petch relationship. The strength of Ta and V increases two-fold from 400 MPa, as the grain size decreases from 2 to 0.75 {micro}m.

  19. Thermal vacancies and phase separation in bcc mixtures of helium-3 and helium-4

    SciTech Connect

    Fraass, Benedick Andrew

    1980-01-01

    Thermal vacancy concentrations in crystals of /sup 3/He-/sup 4/He mixtures have been determined. A new x-ray diffractometer-position sensitive detector system is used to make measurements of the absolute lattice parameter of the helium crystals with an accuracy of 300 ppM, and measurements of changes in lattice parameters to better than 60 ppM. The phase separation of the concentrated /sup 3/He-/sup 4/He mixtures has been studied in detail with the x-ray measurements. Vacancy concentrations in crystals with 99%, 51%, 28%, 12%, and 0% /sup 3/He have been determined. Phase separation has been studied in mixed crystals with concentrations of 51%, 28%, and 12% /sup 3/He and melting pressures between 3.0 and 6.1 MPa. The phase separation temperatures determined in this work are in general agreement with previous work. The pressure dependence of T/sub c/, the phase separation temperature for a 50% mixture, is found to be linear: dT/sub c//dP = -34 mdeg/MPa. The x-ray measurements are used to make several comments on the low temperature phase diagram of the helium mixtures.

  20. Composition design for Laves phase-related BCC-V solid solution alloys with large hydrogen storage capacities

    NASA Astrophysics Data System (ADS)

    Wang, H. B.; Wang, Q.; Dong, C.; Yuan, L.; Xu, F.; Sun, L. X.

    2008-02-01

    This paper analyzes the alloy composition characteristics with large hydrogen storage capacities in Laves phase-related BCC solid solution alloy systems using the cluster line approach. Since a dense-packed icosahedral cluster A6B7 characterizes the local structure of AB2 Laves phases, in A-B-C ternary system, such as Ti-Cr(Mn, Fe)-V, where A-B forms AB2 Laves phases while A-C and B-C tend to form solid solutions, a cluster line A6B7-C is constructed by linking A6B7 to C. The alloy compositions with large hydrogen storage capacities are generally located near this line and are approximately expressed with the cluster-plus-glue-atom model. The cluster-line alloys (Ti6Cr7)100-xVx (x = 2.5-70 at.%) exhibit different structures and hence different hydrogen storage capacities with increasing V contents. The alloy (Ti6Cr7)95V5 as well as Ti30Cr40V30 with BCC solid solution structure satisfy the cluster-plus-glue-atom model.

  1. Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

    NASA Astrophysics Data System (ADS)

    Hüter, Claas; Friák, Martin; Weikamp, Marc; Neugebauer, Jörg; Goldenfeld, Nigel; Svendsen, Bob; Spatschek, Robert

    2016-06-01

    We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative K'=4 for bcc. A two-dimensional generalization suggests K2D '=5 . These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

  2. Detection of nonribosomal peptide synthetase genes in Xylaria sp. BCC1067 and cloning of XyNRPSA.

    PubMed

    Paungmoung, Porntip; Punya, Jantira; Pongpattanakitshote, Somchai; Jeamton, Wattana; Vichisoonthonkul, Taweerat; Bhumiratana, Sakarindr; Tanticharoen, Morakot; Linne, Uwe; Marahiel, Mohamed A; Cheevadhanarak, Supapon

    2007-09-01

    Nonribosomal peptides, synthesized by nonribosomal peptide synthetases (NRPS), are an important group of diverse bioactive fungal metabolites. Xylaria sp. BCC1067, which is known to produce a variety of biologically active metabolites, was studied for gene encoding NRPS by two different PCR-based methods and seven different NRPS fragments were obtained. In addition, screening a genomic library with an amplified NRPS fragment as a probe identified a putative NRPS gene named XyNRPSA. The functionality of XyNRPSA for the production of a corresponding metabolite was probed by gene insertion inactivation. Comparing the disrupting metabolite profile with that of the wild type led to the identification of a speculated metabolite. The crude extract of Xylaria sp. BCC1067 also exhibits antifungal activity against the human pathogens Candida albicans and Trichophyton mentagrophytes. However, the evaluation of biological activity of the XyNRPSA product suggests that it is neither a compound with antifungal activity nor a siderophore. In the vicinity of XyNRPSA, a second gene (named XyPtB) was identified. Its localization and homology to orfB of the ergot alkaloid biosynthetic gene cluster suggests that XyPtB may be involved in XyNRPSA product biosynthesis. PMID:17623029

  3. Optical Abelian lattice gauge theories

    SciTech Connect

    Tagliacozzo, L.; Celi, A.; Zamora, A.; Lewenstein, M.

    2013-03-15

    We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.

  4. Metastable bcc phase formation in 3d ferromagnetic transition metal thin films sputter-deposited on GaAs(100) substrates

    SciTech Connect

    Minakawa, Shigeyuki Ohtake, Mitsuru; Futamoto, Masaaki; Kirino, Fumiyoshi; Inaba, Nobuyuki

    2015-05-07

    Co{sub 100−x}Fe{sub x} and Ni{sub 100−y}Fe{sub y} (at. %, x = 0–30, y = 0–60) films of 10 nm thickness are prepared on GaAs(100) substrates at room temperature by using a radio-frequency magnetron sputtering system. The detailed growth behavior is investigated by in-situ reflection high-energy electron diffraction. (100)-oriented Co and Ni single-crystals with metastable bcc structure are formed in the early stage of film growth, where the metastable structure is stabilized through hetero-epitaxial growth. With increasing the thickness up to 2 nm, the Co and the Ni films start to transform into more stable hcp and fcc structures through atomic displacements parallel to bcc(110) slide planes, respectively. The stability of bcc phase is improved by adding a small volume of Fe atoms into a Co film. The critical thickness of bcc phase formation is thicker than 10 nm for Co{sub 100−x}Fe{sub x} films with x ≥ 10. On the contrary, the stability of bcc phase for Ni-Fe system is less than that for Co-Fe system. The critical thicknesses for Ni{sub 100−y}Fe{sub y} films with y = 20, 40, and 60 are 1, 3, and 5 nm, respectively. The Co{sub 100−x}Fe{sub x} single-crystal films with metastable bcc structure formed on GaAs(100) substrates show in-plane uniaxial magnetic anisotropies with the easy direction along GaAs[011], similar to the case of Fe film epitaxially grown on GaAs(100) substrate. A Co{sub 100−x}Fe{sub x} film with higher Fe content shows a higher saturation magnetization and a lower coercivity.

  5. Excitonic surface lattice resonances

    NASA Astrophysics Data System (ADS)

    Humphrey, A. D.; Gentile, M. J.; Barnes, W. L.

    2016-08-01

    Electromagnetic resonances are important in controlling light at the nanoscale. The most studied such resonance is the surface plasmon resonance that is associated with metallic nanostructures. Here we explore an alternative resonance, the surface exciton-polariton resonance, one based on excitonic molecular materials. Our study is based on analytical and numerical modelling. We show that periodic arrays of suitable molecular nanoparticles may support surface lattice resonances that arise as a result of coherent interactions between the particles. Our results demonstrate that excitonic molecular materials are an interesting alternative to metals for nanophotonics; they offer the prospect of both fabrication based on supramolecular chemistry and optical functionality arising from the way the properties of such materials may be controlled with light.

  6. Buckling modes in pantographic lattices

    NASA Astrophysics Data System (ADS)

    Giorgio, Ivan; Della Corte, Alessandro; dell'Isola, Francesco; Steigmann, David J.

    2016-07-01

    We study buckling patterns in pantographic sheets, regarded as two-dimensional continua consisting of lattices of continuously distributed fibers. The fibers are modeled as beams endowed with elastic resistance to stretching, shearing, bending and twist. Included in the theory is a non-standard elasticity due to geodesic bending of the fibers relative to the lattice surface. xml:lang="fr"

  7. Nonlinear dust-lattice waves: a modified Toda lattice

    SciTech Connect

    Cramer, N. F.

    2008-09-07

    Charged dust grains in a plasma interact with a Coulomb potential, but also with an exponential component to the potential, due to Debye shielding in the background plasma. Here we investigate large-amplitude oscillations and waves in dust-lattices, employing techniques used in Toda lattice analysis. The lattice consists of a linear chain of particles, or a periodic ring as occurs in experimentally observed dust particle clusters. The particle motion has a triangular waveform, and chaotic motion for large amplitude motion of a grain.

  8. The Relationship Between Glass Formability and the Properties of the Bcc Phase in TITANIUM-3D Metal Alloys

    NASA Astrophysics Data System (ADS)

    Sinkler, Wharton

    The present study concerns glass formation and the beta (bcc) phase in Ti-3d metal systems. beta phase stability is related to amorphization, because the formability and stability of metallic glasses depends on the relative thermodynamic instability of chemically disordered crystalline solid solution phases (Johnson 1986). Correlations are found in this series of alloys which support a connection between electronic characteristics of the bcc phase and the tendency for glass formation. Electron irradiation-induced amorphization in Ti-3d metal systems is investigated as a function of temperature and DeltaN, the group number difference between Ti and the solute. DeltaN is made continuous by using a series of pseudobinary Laves compounds Ti(M1_{x}M2 _{(1-x)}_2. For DeltaN <= 2.2 (between TiCr_2 and TiMn _2) low temperature irradiation damage induces oriented precipitation of the beta (bcc) solid solution phase from the damaged compound. For DeltaN > 2.2 amorphization occurs. beta-phase precipitation under irradiation suggests that beta phase stability is continuously enhanced as Delta N decreases. Diffuse omega scattering in the quenched Ti-Cr beta phase is investigated using electron diffraction and low temperature electron irradiation. A new model of the short range ordered atomic displacements causing the diffuse scattering is developed. Based on this model, it is proposed that the structure reflects chemical short range order. This is supported by irradiation results on the beta phase. A correlation is found between the diffuse scattering and the valence electron concentration. The explanation proposed for this correlation is that the chemical ordering in the beta phase is driven by Fermi surface nesting. Results of annealing of quenched beta Ti-Cr are presented, and are compared with reports of annealing-induced amorphization of this phase (Blatter et al. 1988; Yan et al. 1993). Amorphization is not reproduced. A metastable compound phase beta ^{''} precipitates

  9. Kenneth Wilson and Lattice QCD

    NASA Astrophysics Data System (ADS)

    Ukawa, Akira

    2015-09-01

    We discuss the physics and computation of lattice QCD, a space-time lattice formulation of quantum chromodynamics, and Kenneth Wilson's seminal role in its development. We start with the fundamental issue of confinement of quarks in the theory of the strong interactions, and discuss how lattice QCD provides a framework for understanding this phenomenon. A conceptual issue with lattice QCD is a conflict of space-time lattice with chiral symmetry of quarks. We discuss how this problem is resolved. Since lattice QCD is a non-linear quantum dynamical system with infinite degrees of freedom, quantities which are analytically calculable are limited. On the other hand, it provides an ideal case of massively parallel numerical computations. We review the long and distinguished history of parallel-architecture supercomputers designed and built for lattice QCD. We discuss algorithmic developments, in particular the difficulties posed by the fermionic nature of quarks, and their resolution. The triad of efforts toward better understanding of physics, better algorithms, and more powerful supercomputers have produced major breakthroughs in our understanding of the strong interactions. We review the salient results of this effort in understanding the hadron spectrum, the Cabibbo-Kobayashi-Maskawa matrix elements and CP violation, and quark-gluon plasma at high temperatures. We conclude with a brief summary and a future perspective.

  10. Introduction to lattice gauge theory

    SciTech Connect

    Gupta, R.

    1987-01-01

    The lattice formulation of Quantum Field Theory (QFT) can be exploited in many ways. We can derive the lattice Feynman rules and carry out weak coupling perturbation expansions. The lattice then serves as a manifestly gauge invariant regularization scheme, albeit one that is more complicated than standard continuum schemes. Strong coupling expansions: these give us useful qualitative information, but unfortunately no hard numbers. The lattice theory is amenable to numerical simulations by which one calculates the long distance properties of a strongly interacting theory from first principles. The observables are measured as a function of the bare coupling g and a gauge invariant cut-off approx. = 1/..cap alpha.., where ..cap alpha.. is the lattice spacing. The continuum (physical) behavior is recovered in the limit ..cap alpha.. ..-->.. 0, at which point the lattice artifacts go to zero. This is the more powerful use of lattice formulation, so in these lectures the author focuses on setting up the theory for the purpose of numerical simulations to get hard numbers. The numerical techniques used in Lattice Gauge Theories have their roots in statistical mechanics, so it is important to develop an intuition for the interconnection between quantum mechanics and statistical mechanics. This will be the emphasis of the first lecture. In the second lecture, the author reviews the essential ingredients of formulating QCD on the lattice and discusses scaling and the continuum limit. In the last lecture the author summarizes the status of some of the main results. He also mentions the bottlenecks and possible directions for research. 88 refs.

  11. Legless locomotion in lattices

    NASA Astrophysics Data System (ADS)

    Schiebel, Perrin; Goldman, Daniel I.

    2014-11-01

    Little is known about interactions between an animal body and complex terrestrial terrain like sand and boulders during legless, undulatory travel (e.g. snake locomotion). We study the locomotor performance of Mojave shovel-nosed snakes (Chionactisoccipitalis , ~ 35 cm long) using a simplified model of heterogeneous terrain: symmetric lattices of obstacles. To quantify performance we measure mean forward speed and slip angle, βs, defined as the angle between the instantaneous velocity and tangent vectors at each point on the body. We find that below a critical peg density the presence of granular media results in high speed (~ 60 cm/s), low average slip (βs ~6°) snake performance as compared to movement in the same peg densities on hard ground (~ 25 cm/s and βs ~15°). Above this peg density, performance on granular and hard substrates converges. Speed on granular media decreases with increasing peg density to that of the speed on hard ground, while speed on hard ground remains constant. Conversely, βs on hard ground trends toward that on granular media as obstacle density increases.

  12. Reliability analysis of interdependent lattices

    NASA Astrophysics Data System (ADS)

    Limiao, Zhang; Daqing, Li; Pengju, Qin; Bowen, Fu; Yinan, Jiang; Zio, Enrico; Rui, Kang

    2016-06-01

    Network reliability analysis has drawn much attention recently due to the risks of catastrophic damage in networked infrastructures. These infrastructures are dependent on each other as a result of various interactions. However, most of the reliability analyses of these interdependent networks do not consider spatial constraints, which are found important for robustness of infrastructures including power grid and transport systems. Here we study the reliability properties of interdependent lattices with different ranges of spatial constraints. Our study shows that interdependent lattices with strong spatial constraints are more resilient than interdependent Erdös-Rényi networks. There exists an intermediate range of spatial constraints, at which the interdependent lattices have minimal resilience.

  13. Localized structures in Kagome lattices

    SciTech Connect

    Saxena, Avadh B; Bishop, Alan R; Law, K J H; Kevrekidis, P G

    2009-01-01

    We investigate the existence and stability of gap vortices and multi-pole gap solitons in a Kagome lattice with a defocusing nonlinearity both in a discrete case and in a continuum one with periodic external modulation. In particular, predictions are made based on expansion around a simple and analytically tractable anti-continuum (zero coupling) limit. These predictions are then confirmed for a continuum model of an optically-induced Kagome lattice in a photorefractive crystal obtained by a continuous transformation of a honeycomb lattice.

  14. Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

    NASA Astrophysics Data System (ADS)

    Bonny, G.; Terentyev, D.; Elena, J.; Zinovev, A.; Minov, B.; Zhurkin, E. E.

    2016-05-01

    Upon irradiation, iron based steels used for nuclear applications contain dislocation loops of both < 100 > and ½ < 111 > type. Both types of loops are known to contribute to the radiation hardening and embrittlement of steels. In the literature many molecular dynamics works studying the interaction of dislocations with dislocation loops are available. Recently, based on such studies, a thermo-mechanical model to threat the dislocation - dislocation loop (DL) interaction within a discrete dislocation dynamics framework was developed for ½ < 111 > loops. In this work, we make a literature review of the dislocation - DL interaction in bcc iron. We also perform molecular dynamics simulations to derive the stress-energy function for < 100 > loops. As a result we deliver the function of the activation energy versus activation stress for < 100 > loops that can be applied in a discrete dislocation dynamics framework.

  15. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field

    NASA Astrophysics Data System (ADS)

    Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Jin, Shuo; Zhou, Hong-Bo; Gao, Fei; Lu, Guang-Hong

    2015-06-01

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the ‘maximum atom displacement’ can complement the ‘vacancy formation energy’ in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively.

  16. Features of forming structure of titanium pseudosingle crystal during β → α (bcc → hcp) polymorphic transformation

    NASA Astrophysics Data System (ADS)

    Khlebnikova, Yu. V.; Rodionov, D. P.; Sazonova, V. A.; Egorova, L. Yu.; Kaletina, Yu. V.

    2013-09-01

    The structure of a titanium iodide single crystal obtained by zone melting has been studied by metallography, X-ray diffraction, and electron microscopy. It has been shown that the initial bcc titanium single crystal becomes a pseudosingle crystal upon cooling below the temperature of the β → α polymorphic transition. The pseudosingle crystal consists of macroscopic packets, i.e., crystals of lath morphology with a size of 0.1-0.5 cm2 in different crystal sections. Each packet consists of α-phase laths of the same orientation, which are separated by dislocation boundaries. A total of six different types of packets in the pseudosingle crystal volume is realized in accordance with the Burgers orientation relationships. The structural heredity in the titanium pseudosingle crystal after the cycle of the α → β → α transformations is confirmed.

  17. Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method

    NASA Astrophysics Data System (ADS)

    Alam, Masud; Groh, Sébastien

    2015-07-01

    In this study, the modified embedded-atom method (MEAM) was applied to compare the predictions of dislocation core properties obtained by molecular statics with the continuum predictions obtained in the framework of the simplified 1D-Peierls-Nabarro model. To this end, a set of four fictive Li potentials in the MEAM framework was proposed with the condition that all four potentials reproduce the same elastic constants, the same transition energies between bcc and fcc crystal structures, and between bcc and hcp crystal structures, while the unstable stacking fault energy on the plane {110} in the direction <111> was varied around the value predicted by first-principles. Within these potentials, direct atomistic calculations were performed to evaluate dislocation core properties such as dislocation half width and Peierls stress and the results were compared with continuum predictions. We found that the trends predicted by the Peierls-Nabarro model, i.e. (i) a decrease of the dislocation half width with increasing unstable stacking fault energy, and (ii) an increase of the Peierls stress with increasing the magnitude of the unstable stacking fault energy, were recovered using atomic calculations in the MEAM framework. Moreover, the magnitude of the dislocation half width and the Peierls stress calculated in the MEAM framework are in good agreement with the Peierls-Nabarro predictions when the dislocation half width is determined using a generic strategy. Specifically, the dislocation half width is defined as the distance for which the disregistery is included between b/4 and 3b/4. It was, therefore, demonstrated herein that the set of fictive potentials could be parameterized in the MEAM framework to validate or to disprove the continuum theory using atomistic methods.

  18. Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation

    NASA Astrophysics Data System (ADS)

    Liu, Zeng-Hui; Feng, Ya-Xin; Shang, Jia-Xiang

    2016-05-01

    Atomic scale modeling was used to study the structure, energy and shear behaviors of (110) twist grain boundaries (TWGBs) in body-centered cubic Nb. The relation between grain boundary energy (GBE) and the twist angle θ agrees well with the Read-Shockley equation in low-angle range. At higher angles, the GBEs show no distinct trend with the variation of the twist angle or the density of coincident lattice sites. All (110) twist boundaries can be classified into two types: low-angle grain boundaries (LAGBs) and high-angle grain boundaries (HAGBs). LAGBs contain a hexagonal dislocation network (HDN) which is composed of 1/2 [ 111 ], 1/2 [ 1 bar 1 bar 1 ] and [001] screw dislocations. HAGBs can be classified into three sub-types further: special boundaries with low Σ, boundaries in the vicinity of special boundaries with similar structures and ordinary HAGBs consisting of periodic patterns. Besides, a dependence of grain boundary shear response vs the twist angle over the entire twist angle range is obtained. Pure sliding behavior is found at all TWGBs. When θ < 12°, the flow stress of LAGBs is found to be correlated with the HDNs and decreases with the increasing twist angle. For ordinary HAGBs, the magnitude of flow stress is around 0.8-1.0 GPa and the twist angle has little effect on the anisotropy mobility. For special grain boundaries with low Σ, the boundary structures govern the GBEs and shear motion behavior significantly.

  19. Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study

    SciTech Connect

    Zhang, Yongfeng; Millett, Paul C.; Tonks, Michael R.; Bai, Xian-Ming; Biner, S. Bulent

    2015-04-01

    As a starting point to understand Cu precipitation in RPV alloys, molecular dynamics and Metropolis Monte-Carlo simulations are carried out to study the effect of lattice defects on Cu precipitation by taking Fe-Cu system as a model alloy. Molecular dynamics simulations show that owing to the high heat of mixing and positive size mismatch, Cu is attracted by vacancy type defects such as vacancies and voids, and tensile stress fields. In accordance, preferential precipitation of Cu is observed in Metropolis Monte-Carlo simulations at dislocations, prismatic loops and voids. The interaction of Cu with a stress field, e.g., that associated with a dislocation or a prismatic loop, is dominated by elastic effect and can be well described by the linear-elasticity theory. For prismatic loops, the attraction to Cu is found to be size-dependent with opposite trends displayed by vacancy and interstitial loops. The size-dependences can be explained by considering the stress fields produced by these loops. The current results will be useful for understanding the effect of neutron irradiation on Cu precipitation in reactor-pressure-vessel steels.

  20. GMUGLE: A goal lattice constructor

    NASA Astrophysics Data System (ADS)

    Hintz, Kenneth J.

    2001-08-01

    Goal lattices are a method for ordering the goals of a system and associating with each goal the value of performing that goal in terms of how much it contributes to the accomplishment of the topmost goal of a system. This paper presents a progress report on the development of a web-based implementation of the George Mason University Goal Lattice Engine (GMUGLE). GMUGLE allows a user to interactively create goal lattices, add/delete goals, and specify their ordering relations through a web-based interface. The database portion automatically computes the GLB and LUB of pairs of goals which have been entered to form them into a lattice. Yet to be implemented is the code to input goal values, automatically apportion the values among included goals, and accrue value among the included goals.

  1. Heavy quarks and lattice QCD

    SciTech Connect

    Andreas S. Kronfeld

    2003-11-05

    This paper is a review of heavy quarks in lattice gauge theory, focusing on methodology. It includes a status report on some of the calculations that are relevant to heavy-quark spectroscopy and to flavor physics.

  2. Hadronic Resonances from Lattice QCD

    SciTech Connect

    Lichtl, Adam C.; Bulava, John; Morningstar, Colin; Edwards, Robert; Mathur, Nilmani; Richards, David; Fleming, George; Juge, K. Jimmy; Wallace, Stephen J.

    2007-10-26

    The determination of the pattern of hadronic resonances as predicted by Quantum Chromodynamics requires the use of non-perturbative techniques. Lattice QCD has emerged as the dominant tool for such calculations, and has produced many QCD predictions which can be directly compared to experiment. The concepts underlying lattice QCD are outlined, methods for calculating excited states are discussed, and results from an exploratory Nucleon and Delta baryon spectrum study are presented.

  3. Hadronic Resonances from Lattice QCD

    SciTech Connect

    John Bulava; Robert Edwards; George Fleming; K. Jimmy Juge; Adam C. Lichtl; Nilmani Mathur; Colin Morningstar; David Richards; Stephen J. Wallace

    2007-06-16

    The determination of the pattern of hadronic resonances as predicted by Quantum Chromodynamics requires the use of non-perturbative techniques. Lattice QCD has emerged as the dominant tool for such calculations, and has produced many QCD predictions which can be directly compared to experiment. The concepts underlying lattice QCD are outlined, methods for calculating excited states are discussed, and results from an exploratory Nucleon and Delta baryon spectrum study are presented.

  4. Emergent three-brane lattices

    SciTech Connect

    Mello Koch, Robert de; Mashile, Grant; Park, Nicholas

    2010-05-15

    In this article the anomalous dimension of a class of operators with a bare dimension of O(N) is studied. The operators considered are dual to excited states of a two giant graviton system. In the Yang-Mills theory they are described by restricted Schur polynomials, labeled with Young diagrams that have at most two columns. In a certain limit the dilatation operator looks like a lattice version of a second derivative, with the lattice emerging from the Young diagram itself.

  5. Berry Phase in Lattice QCD.

    PubMed

    Yamamoto, Arata

    2016-07-29

    We propose the lattice QCD calculation of the Berry phase, which is defined by the ground state of a single fermion. We perform the ground-state projection of a single-fermion propagator, construct the Berry link variable on a momentum-space lattice, and calculate the Berry phase. As the first application, the first Chern number of the (2+1)-dimensional Wilson fermion is calculated by the Monte Carlo simulation. PMID:27517766

  6. Lattice gauge theory for QCD

    SciTech Connect

    DeGrand, T.

    1997-06-01

    These lectures provide an introduction to lattice methods for nonperturbative studies of Quantum Chromodynamics. Lecture 1: Basic techniques for QCD and results for hadron spectroscopy using the simplest discretizations; lecture 2: Improved actions--what they are and how well they work; lecture 3: SLAC physics from the lattice-structure functions, the mass of the glueball, heavy quarks and {alpha}{sub s} (M{sub z}), and B-{anti B} mixing. 67 refs., 36 figs.

  7. Optimal lattice-structured materials

    DOE PAGES

    Messner, Mark C.

    2016-07-09

    This paper describes a method for optimizing the mesostructure of lattice-structured materials. These materials are periodic arrays of slender members resembling efficient, lightweight macroscale structures like bridges and frame buildings. Current additive manufacturing technologies can assemble lattice structures with length scales ranging from nanometers to millimeters. Previous work demonstrates that lattice materials have excellent stiffness- and strength-to-weight scaling, outperforming natural materials. However, there are currently no methods for producing optimal mesostructures that consider the full space of possible 3D lattice topologies. The inverse homogenization approach for optimizing the periodic structure of lattice materials requires a parameterized, homogenized material model describingmore » the response of an arbitrary structure. This work develops such a model, starting with a method for describing the long-wavelength, macroscale deformation of an arbitrary lattice. The work combines the homogenized model with a parameterized description of the total design space to generate a parameterized model. Finally, the work describes an optimization method capable of producing optimal mesostructures. Several examples demonstrate the optimization method. One of these examples produces an elastically isotropic, maximally stiff structure, here called the isotruss, that arguably outperforms the anisotropic octet truss topology.« less

  8. Formation energy and lattice relaxation for point defects in Li and Al

    SciTech Connect

    Benedek, R.; Yang, L.H. ); Woodward, C. ); Min, B.I. )

    1992-02-01

    Calculations were performed for both a vacancy and an Al solute atom in bcc Li and for a vacancy in fcc Al. The purpose of this work was (i) to test optimization algorithms that allow a unified determination of ground-state electronic structure and lattice relaxation, and (ii) to compare calculated properties with experiment and with previous pair-potential simulations. 16- and 54-site supercells were employed in the Li-host calculations and a 32-site supercell was employed for the Al vacancy. The self-consistent Kohn-Sham orbitals, expanded in a plane-wave basis, were obtained using the modified steepest-descents algorithm of Williams and Soler and the band-by-band iteration method of Teter, Payne, and Allan. Electron-ion interactions were represented by generalized norm-conserving psuedopotentials cast in separable form. The relative performance of the two optimization algorithms is discussed. The equilibrium lattice relaxation was calculated by the Newton-Raphson method, with the Hessian matrix determined from numerical derivatives of the Hellman-Feynman forces. Calculated vacancy-formation energies are in excellent agreement with experiment.

  9. Algebraic Lattices in QFT Renormalization

    NASA Astrophysics Data System (ADS)

    Borinsky, Michael

    2016-07-01

    The structure of overlapping subdivergences, which appear in the perturbative expansions of quantum field theory, is analyzed using algebraic lattice theory. It is shown that for specific QFTs the sets of subdivergences of Feynman diagrams form algebraic lattices. This class of QFTs includes the standard model. In kinematic renormalization schemes, in which tadpole diagrams vanish, these lattices are semimodular. This implies that the Hopf algebra of Feynman diagrams is graded by the coradical degree or equivalently that every maximal forest has the same length in the scope of BPHZ renormalization. As an application of this framework, a formula for the counter terms in zero-dimensional QFT is given together with some examples of the enumeration of primitive or skeleton diagrams.

  10. Lattice Structures For Aerospace Applications

    NASA Astrophysics Data System (ADS)

    Del Olmo, E.; Grande, E.; Samartin, C. R.; Bezdenejnykh, M.; Torres, J.; Blanco, N.; Frovel, M.; Canas, J.

    2012-07-01

    The way of mass reduction improving performances in the aerospace structures is a constant and relevant challenge in the space business. The designs, materials and manufacturing processes are permanently in evolution to explore and get mass optimization solutions at low cost. In the framework of ICARO project, EADS CASA ESPACIO (ECE) has designed, manufactured and tested a technology demonstrator which shows that lattice type of grid structures is a promising weight saving solution for replacing some traditional metallic and composite structures for space applications. A virtual testing methodology was used in order to support the design of a high modulus CFRP cylindrical lattice technology demonstrator. The manufacturing process, based on composite Automatic Fiber Placement (AFP) technology developed by ECE, allows obtaining high quality low weight lattice structures potentially applicable to a wide range of aerospace structures. Launcher payload adaptors, satellite platforms, antenna towers or instrument supports are some promising candidates.

  11. Hadron Structure on the Lattice

    NASA Astrophysics Data System (ADS)

    Can, K. U.; Kusno, A.; Mastropas, E. V.; Zanotti, J. M.

    The aim of these lectures will be to provide an introduction to some of the concepts needed to study the structure of hadrons on the lattice. Topics covered include the electromagnetic form factors of the nucleon and pion, the nucleon's axial charge and moments of parton and generalised parton distribution functions. These are placed in a phenomenological context by describing how they can lead to insights into the distribution of charge, spin and momentum amongst a hadron's partonic constituents. We discuss the techniques required for extracting the relevant matrix elements from lattice simulations and draw attention to potential sources of systematic error. Examples of recent lattice results are presented and are compared with results from both experiment and theoretical models.

  12. Successive refinement lattice vector quantization.

    PubMed

    Mukherjee, Debargha; Mitra, Sanjit K

    2002-01-01

    Lattice Vector quantization (LVQ) solves the complexity problem of LBG based vector quantizers, yielding very general codebooks. However, a single stage LVQ, when applied to high resolution quantization of a vector, may result in very large and unwieldy indices, making it unsuitable for applications requiring successive refinement. The goal of this work is to develop a unified framework for progressive uniform quantization of vectors without having to sacrifice the mean- squared-error advantage of lattice quantization. A successive refinement uniform vector quantization methodology is developed, where the codebooks in successive stages are all lattice codebooks, each in the shape of the Voronoi regions of the lattice at the previous stage. Such Voronoi shaped geometric lattice codebooks are named Voronoi lattice VQs (VLVQ). Measures of efficiency of successive refinement are developed based on the entropy of the indices transmitted by the VLVQs. Additionally, a constructive method for asymptotically optimal uniform quantization is developed using tree-structured subset VLVQs in conjunction with entropy coding. The methodology developed here essentially yields the optimal vector counterpart of scalar "bitplane-wise" refinement. Unfortunately it is not as trivial to implement as in the scalar case. Furthermore, the benefits of asymptotic optimality in tree-structured subset VLVQs remain elusive in practical nonasymptotic situations. Nevertheless, because scalar bitplane- wise refinement is extensively used in modern wavelet image coders, we have applied the VLVQ techniques to successively refine vectors of wavelet coefficients in the vector set-partitioning (VSPIHT) framework. The results are compared against SPIHT and the previous successive approximation wavelet vector quantization (SA-W-VQ) results of Sampson, da Silva and Ghanbari.

  13. Machines for lattice gauge theory

    SciTech Connect

    Mackenzie, P.B.

    1989-05-01

    The most promising approach to the solution of the theory of strong interactions is large scale numerical simulation using the techniques of lattice gauge theory. At the present time, computing requirements for convincing calculations of the properties of hadrons exceed the capabilities of even the most powerful commercial supercomputers. This has led to the development of massively parallel computers dedicated to lattice gauge theory. This talk will discuss the computing requirements behind these machines, and general features of the components and architectures of the half dozen major projects now in existence. 20 refs., 1 fig.

  14. Chiral symmetry on the lattice

    SciTech Connect

    Creutz, M.

    1994-11-01

    The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model.

  15. Nuclear Physics from Lattice QCD

    SciTech Connect

    William Detmold, Silas Beane, Konstantinos Orginos, Martin Savage

    2011-01-01

    We review recent progress toward establishing lattice Quantum Chromodynamics as a predictive calculational framework for nuclear physics. A survey of the current techniques that are used to extract low-energy hadronic scattering amplitudes and interactions is followed by a review of recent two-body and few-body calculations by the NPLQCD collaboration and others. An outline of the nuclear physics that is expected to be accomplished with Lattice QCD in the next decade, along with estimates of the required computational resources, is presented.

  16. Fractal-like behaviour of the BCC/FCC phase separation in the iron-gold alloys.

    PubMed

    Błachowski, A; Ruebenbauer, K; Rakowska, A; Kac, S

    2010-03-01

    Iron-gold alloys with compositions Fe(70)Au(30) and Fe(50)Au(50) were prepared by arc melting. The alloys were investigated by means of the high-resolution scanning electron microscopy (SEM-FEG) in the as-cast state and upon annealing in two steps, i.e. at 250 degrees C for 24 h and subsequently at 500 degrees C for 48 h. The alloys were composed of two phases, i.e. a BCC phase rich in iron and a FCC phase rich in gold. The single-phase regions have equivalent diameter of about 50 nm. SEM images show self-similar structure for the spatial distribution of the above phases on scales ranging from about 1 mm till about 100 nm. The roughness of the images has been used to estimate a fractal dimension of the phase mixture. For larger scales of the as-cast samples one finds fractal dimension of about 1.7 for Fe(70)Au(30) composition, i.e. very close to the dimension of typical diffusion limited aggregation (DLA) fractals. For annealed samples, dimension 1.1 was found. PMID:20500404

  17. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    PubMed

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed.

  18. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    PubMed

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed. PMID:27267312

  19. Interaction of a screw dislocation with Cu-precipitates, nanovoids and Cu-vacancy clusters in BCC iron

    NASA Astrophysics Data System (ADS)

    Terentyev, Dmitry; Malerba, Lorenzo

    2012-02-01

    In a previous work we studied the interaction of a ½<1 1 1>{1 1 0} edge dislocation with Cu-rich precipitates containing also vacancies and Ni, thereby mimicking precipitates known to form in RPV steels [1]. Here, we extend the study and consider the interaction of the Cu-rich precipitates with ½<1 1 1> screw dislocations, known to govern the slip in BCC metals and alloys below room temperature. The results show that three different mechanisms take place upon interaction of a screw dislocation with pure Cu precipitates, nanovoids and Cu-vacancy clusters. Pure Cu precipitates are always sheared, while in the reaction with nanovoids local climb, especially at high temperature, is also observed. The interaction mechanisms studied at various temperatures reveal that the penetration of the screw dislocation into Cu-vacancy clusters leads to absorption of the majority of the vacancies on the dislocation line, with the consequent formation of a helical turn. The removal of the helical turn, even a very small one, from the dislocation line requires as high stress as for the passage through a row of nanovoids of comparable size.

  20. Lattice fields and strong interactions

    SciTech Connect

    Creutz, M.

    1989-06-01

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

  1. Lattice QCD in Background Fields

    SciTech Connect

    William Detmold, Brian Tiburzi, Andre Walker-Loud

    2009-06-01

    Electromagnetic properties of hadrons can be computed by lattice simulations of QCD in background fields. We demonstrate new techniques for the investigation of charged hadron properties in electric fields. Our current calculations employ large electric fields, motivating us to analyze chiral dynamics in strong QED backgrounds, and subsequently uncover surprising non-perturbative effects present at finite volume.

  2. Experimenting with Langevin lattice QCD

    SciTech Connect

    Gavai, R.V.; Potvin, J.; Sanielevici, S.

    1987-05-01

    We report on the status of our investigations of the effects of systematic errors upon the practical merits of Langevin updating in full lattice QCD. We formulate some rules for the safe use of this updating procedure and some observations on problems which may be common to all approximate fermion algorithms.

  3. On Some Periodic Toda Lattices

    PubMed Central

    Kac, M.; Van Moerbeke, Pierre

    1975-01-01

    A discrete version of Floquet's theory is developed and applied to a system of non-linear differential equations related to the periodic Toda lattice. A special solution previously found by Toda is thus seen to fit into the formalism of inverse scattering problems. PMID:16592244

  4. Hadronic Interactions from Lattice QCD

    SciTech Connect

    Konstantinos Orginos

    2006-03-19

    In this talk I discuss a few recent results on lattice calculations of scattering lengths in hadronic processes. In particular, I present the scattering length of the pion-pion scattering in the I=2 channel and the nucleon-nucleon {sup 1}S{sub 0} channel and {sup 3}S{sub 1}-{sup 3}D{sub 1} coupled channels.

  5. Lattice continuum and diffusional creep

    NASA Astrophysics Data System (ADS)

    Mesarovic, Sinisa Dj.

    2016-04-01

    Diffusional creep is characterized by growth/disappearance of lattice planes at the crystal boundaries that serve as sources/sinks of vacancies, and by diffusion of vacancies. The lattice continuum theory developed here represents a natural and intuitive framework for the analysis of diffusion in crystals and lattice growth/loss at the boundaries. The formulation includes the definition of the Lagrangian reference configuration for the newly created lattice, the transport theorem and the definition of the creep rate tensor for a polycrystal as a piecewise uniform, discontinuous field. The values associated with each crystalline grain are related to the normal diffusional flux at grain boundaries. The governing equations for Nabarro-Herring creep are derived with coupled diffusion and elasticity with compositional eigenstrain. Both, bulk diffusional dissipation and boundary dissipation accompanying vacancy nucleation and absorption, are considered, but the latter is found to be negligible. For periodic arrangements of grains, diffusion formally decouples from elasticity but at the cost of a complicated boundary condition. The equilibrium of deviatorically stressed polycrystals is impossible without inclusion of interface energies. The secondary creep rate estimates correspond to the standard Nabarro-Herring model, and the volumetric creep is small. The initial (primary) creep rate is estimated to be much larger than the secondary creep rate.

  6. Triangles in a Lattice Parabola.

    ERIC Educational Resources Information Center

    Sastry, K. R. S.

    1991-01-01

    Discussed are properties possessed by polygons inscribed in the lattice parabola y=x, including the area of a triangle, triangles of minimum area, conditions for right triangles, triangles whose area is the cube of an integer, and implications of Pick's Theorem. Further directions to pursue are suggested. (MDH)

  7. Orbital optical lattices with bosons

    NASA Astrophysics Data System (ADS)

    Kock, T.; Hippler, C.; Ewerbeck, A.; Hemmerich, A.

    2016-02-01

    This article provides a synopsis of our recent experimental work exploring Bose-Einstein condensation in metastable higher Bloch bands of optical lattices. Bipartite lattice geometries have allowed us to implement appropriate band structures, which meet three basic requirements: the existence of metastable excited states sufficiently protected from collisional band relaxation, a mechanism to excite the atoms initially prepared in the lowest band with moderate entropy increase, and the possibility of cross-dimensional tunneling dynamics, necessary to establish coherence along all lattice axes. A variety of bands can be selectively populated and a subsequent thermalization process leads to the formation of a condensate in the lowest energy state of the chosen band. As examples the 2nd, 4th and 7th bands in a bipartite square lattice are discussed. The geometry of the 2nd and 7th bands can be tuned such that two inequivalent energetically degenerate energy minima arise at the X ±-points at the edge of the 1st Brillouin zone. In this case even a small interaction energy is sufficient to lock the phase between the two condensation points such that a complex-valued chiral superfluid order parameter can emerge, which breaks time reversal symmetry. In the 4th band a condensate can be formed at the Γ-point in the center of the 1st Brillouin zone, which can be used to explore topologically protected band touching points. The new techniques to access orbital degrees of freedom in higher bands greatly extend the class of many-body scenarios that can be explored with bosons in optical lattices.

  8. 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.

  9. The CKM Matrix from Lattice QCD

    SciTech Connect

    Mackenzie, Paul B.; /Fermilab

    2009-07-01

    Lattice QCD plays an essential role in testing and determining the parameters of the CKM theory of flavor mixing and CP violation. Very high precisions are required for lattice calculations analyzing CKM data; I discuss the prospects for achieving them. Lattice calculations will also play a role in investigating flavor mixing and CP violation beyond the Standard Model.

  10. Modal analysis of kagome-lattice structures

    NASA Astrophysics Data System (ADS)

    Perez, H.; Blakley, S.; Zheltikov, A. M.

    2015-05-01

    The first few lowest order circularly symmetric electromagnetic eigenmodes of a full kagome lattice are compared to those of a kagome lattice with a hexagonal defect. This analysis offers important insights into the physics behind the waveguiding properties of hollow-core fibers with a kagome-lattice cladding.

  11. Partial lattice participation in the spin-lattice relaxation of potassium chromium alum

    NASA Astrophysics Data System (ADS)

    Overweg, J. A.; Flokstra, J.; ter Brake, H. J. M.; Gerritsma, G. J.

    1981-08-01

    We developed a SQUID-based frequency sweeping system for a.c. susceptibility measurements. Using this instrument we found that in Potassium Chromium Alum only a part of the lattice system is involved in the spin-lattice relaxation process. This partial lattice participation amounts 60-75% of the total lattice specific heat.

  12. LATTICE QCD AT FINITE DENSITY.

    SciTech Connect

    SCHMIDT, C.

    2006-07-23

    I discuss different approaches to finite density lattice QCD. In particular, I focus on the structure of the phase diagram and discuss attempts to determine the location of the critical end-point. Recent results on the transition line as function of the chemical potential (T{sub c}({mu}{sub q})) are reviewed. Along the transition line, hadronic fluctuations have been calculated; which can be used to characterize properties of the Quark Gluon plasma and eventually can also help to identify the location of the critical end-point in the QCD phase diagram on the lattice and in heavy ion experiments. Furthermore, I comment on the structure of the phase diagram at large {mu}{sub q}.

  13. Heterogeneous, weakly coupled map lattices

    NASA Astrophysics Data System (ADS)

    Sotelo Herrera, M.a. Dolores; San Martín, Jesús; Porter, Mason A.

    2016-07-01

    Coupled map lattices (CMLs) are often used to study emergent phenomena in nature. It is typically assumed (unrealistically) that each component is described by the same map, and it is important to relax this assumption. In this paper, we characterize periodic orbits and the laminar regime of type-I intermittency in heterogeneous weakly coupled map lattices (HWCMLs). We show that the period of a cycle in an HWCML is preserved for arbitrarily small coupling strengths even when an associated uncoupled oscillator would experience a period-doubling cascade. Our results characterize periodic orbits both near and far from saddle-node bifurcations, and we thereby provide a key step for examining the bifurcation structure of heterogeneous CMLs.

  14. Form factors from lattice QCD

    SciTech Connect

    Dru Renner

    2012-04-01

    Precision computation of hadronic physics with lattice QCD is becoming feasible. The last decade has seen precent-level calculations of many simple properties of mesons, and the last few years have seen calculations of baryon masses, including the nucleon mass, accurate to a few percent. As computational power increases and algorithms advance, the precise calculation of a variety of more demanding hadronic properties will become realistic. With this in mind, I discuss the current lattice QCD calculations of generalized parton distributions with an emphasis on the prospects for well-controlled calculations for these observables as well. I will do this by way of several examples: the pion and nucleon form factors and moments of the nucleon parton and generalized-parton distributions.

  15. Fluctuating multicomponent lattice Boltzmann model

    NASA Astrophysics Data System (ADS)

    Belardinelli, D.; Sbragaglia, M.; Biferale, L.; Gross, M.; Varnik, F.

    2015-02-01

    Current implementations of fluctuating lattice Boltzmann equations (FLBEs) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to incorporate the effects of thermal fluctuations. The thus obtained fluctuating Boltzmann equation is first linearized to apply the theory of linear fluctuations, and expressions for the noise covariances are determined by invoking the fluctuation-dissipation theorem directly at the kinetic level. Crucial for our analysis is the projection of the Boltzmann equation onto the orthonormal Hermite basis. By integrating in space and time the fluctuating Boltzmann equation with a discrete number of velocities, the FLBE is obtained for both ideal and nonideal multicomponent fluids. Numerical simulations are specialized to the case where mean-field interactions are introduced on the lattice, indicating a proper thermalization of the system.

  16. A transportable optical lattice clock

    NASA Astrophysics Data System (ADS)

    Vogt, Stefan; Häfner, Sebastian; Grotti, Jacopo; Koller, Silvio; Al-Masoudi, Ali; Sterr, Uwe; Lisdat, Christian

    2016-06-01

    We present the experimental setup and first results of PTB's transportable 87Sr clock. It consists of a physics package, several compact laser breadboards, and a transportable high finesse cavity for the clock laser. A comparison of the transportable system with our stationary optical lattice clock yields an instability of 2.2 x 10-15 √s/τ for the transportable clock. The current fractional uncertainty of 1 × 10-15 is still limited by the not yet fully evaluated light shift from the free running optical lattice laser operated near the magic wavelength. We are currently improving our transportable system to reach an uncertainty at or below the 10-17 level, which will finaly be limited by the uncertainty in blackbody radiation shift correction.

  17. Breathers in strongly anharmonic lattices.

    PubMed

    Rosenau, Philip; Pikovsky, Arkady

    2014-02-01

    We present and study a family of finite amplitude breathers on a genuinely anharmonic Klein-Gordon lattice embedded in a nonlinear site potential. The direct numerical simulations are supported by a quasilinear Schrodinger equation (QLS) derived by averaging out the fast oscillations assuming small, albeit finite, amplitude vibrations. The genuinely anharmonic interlattice forces induce breathers which are strongly localized with tails evanescing at a doubly exponential rate and are either close to a continuum, with discrete effects being suppressed, or close to an anticontinuum state, with discrete effects being enhanced. Whereas the D-QLS breathers appear to be always stable, in general there is a stability threshold which improves with spareness of the lattice.

  18. Lattice Simulations and Infrared Conformality

    DOE PAGES

    Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; Neil, Ethan T.; Schaich, David A

    2011-09-01

    We examine several recent lattice-simulation data sets, asking whether they are consistent with infrared conformality. We observe, in particular, that for an SU(3) gauge theory with 12 Dirac fermions in the fundamental representation, recent simulation data can be described assuming infrared conformality. Lattice simulations include a fermion mass m which is then extrapolated to zero, and we note that this data can be fit by a small-m expansion, allowing a controlled extrapolation. We also note that the conformal hypothesis does not work well for two theories that are known or expected to be confining and chirally broken, and that itmore » does work well for another theory expected to be infrared conformal.« less

  19. The Fermilab lattice supercomputer project

    NASA Astrophysics Data System (ADS)

    Fischler, Mark; Atac, R.; Cook, A.; Deppe, J.; Gaines, I.; Husby, D.; Nash, T.; Pham, T.; Zmuda, T.; Hockney, George; Eichten, E.; Mackenzie, P.; Thacker, H. B.; Toussaint, D.

    1989-06-01

    The ACPMAPS system is a highly cost effective, local memory MIMD computer targeted at algorithm development and production running for gauge theory on the lattice. The machine consists of a compound hypercube of crates, each of which is a full crossbar switch containing several processors. The processing nodes are single board array processors based on the Weitek XL chip set, each with a peak power of 20 MFLOPS and supported by 8MBytes of data memory. The system currently being assembled has a peak power of 5 GFLOPS, delivering performance at approximately $250/MFLOP. The system is programmable in C and Fortran. An underpinning of software routines (CANOPY) provides an easy and natural way of coding lattice problems, such that the details of parallelism, and communication and system architecture are transparent to the user. CANOPY can easily be ported to any single CPU or MIMD system which supports C, and allows the coding of typical applications with very little effort.

  20. Entropy favours open colloidal lattices.

    PubMed

    Mao, Xiaoming; Chen, Qian; Granick, Steve

    2013-03-01

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

  1. Scattering in Quantum Lattice Gases

    NASA Astrophysics Data System (ADS)

    O'Hara, Andrew; Love, Peter

    2009-03-01

    Quantum Lattice Gas Automata (QLGA) are of interest for their use in simulating quantum mechanics on both classical and quantum computers. QLGAs are an extension of classical Lattice Gas Automata where the constraint of unitary evolution is added. In the late 1990s, David A. Meyer as well as Bruce Boghosian and Washington Taylor produced similar models of QLGAs. We start by presenting a unified version of these models and study them from the point of view of the physics of wave-packet scattering. We show that the Meyer and Boghosian-Taylor models are actually the same basic model with slightly different parameterizations and limits. We then implement these models computationally using the Python programming language and show that QLGAs are able to replicate the analytic results of quantum mechanics (for example reflected and transmitted amplitudes for step potentials and the Klein paradox).

  2. Stable kagome lattices from group IV elements

    NASA Astrophysics Data System (ADS)

    Leenaerts, O.; Schoeters, B.; Partoens, B.

    2015-03-01

    A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression.

  3. Apiary B Factory lattice design

    SciTech Connect

    Donald, M.H.R. ); Garren, A.A. )

    1991-04-01

    The Apiary B Factory is a proposed high-intensity electron-positron collider. This paper will present the lattice design for this facility, which envisions two rings with unequal energies in the PEP tunnel. The design has many interesting optical and geometrical features due to the needs to conform to the existing tunnel, and to achieve the necessary emittances, damping times and vacuum. Existing hardware is used to a maximum extent. 8 figs. 1 tab.

  4. Apiary B Factory Lattice Design

    SciTech Connect

    Donald, M.H.R.; Garren, A.A.

    1991-05-03

    The Apiary B Factory is a proposed high-intensity electron-positron collider. This paper presents the lattice design for this facility, which envisions two rings with unequal energies in the PEP tunnel. The design has many interesting optical and geometrical features due to the needs to conform to the existing tunnel, and to achieve the necessary emittances, damping times and vacuum. Existing hardware is used to a maximum extent.

  5. Threshold Resonances - a Lattice Perspective

    SciTech Connect

    David Richards

    2002-10-01

    The calculation of the masses of the lightest nucleon resonances using lattice QCD is surveyed. Recent results for the mass of the First radial excitation of the nucleon, the Roper resonance, are reviewed and the interpretation in terms of models of hadronic structure, such as the quark model and multi-quark states, discussed. The talk concludes with an outline of prospects for future calculations.

  6. Scanning phononic lattices with ultrasound

    SciTech Connect

    Vines, R.E.; Wolfe, J.P.; Every, A.V.

    1999-11-01

    A method for probing the elastic properties of newly developed periodic structures using acoustic waves is introduced. Highly anisotropic transmission of surface acoustic waves is observed by continuously scanning the wave vector angle. Preliminary models of wave propagation through multilayers and two-dimensional lattices explain some of the experimental features, while other features can be attributed to the resonant excitation of interface waves. {copyright} {ital 1999} {ital The American Physical Society}

  7. Baryon Interactions from Lattice QCD

    SciTech Connect

    Aoki, Sinya

    2010-05-12

    We report on new attempt to investigate baryon interactions in lattice QCD. From the Bethe-Salpeter (BS) wave function, we have successfully extracted the nucleon-nucleon (NN) potentials in quenched QCD simulations, which reproduce qualitative features of modern NN potentials. The method has been extended to obtain the tensor potential as well as the central potential and also applied to the hyperon-nucleon (YN) interactions, in both quenched and full QCD.

  8. Microstructural Characterization of Dislocation Networks During Harper-Dorn Creep of fcc, bcc, and hcp Metals and Alloys

    SciTech Connect

    Przystupa, Marek A.

    2007-12-13

    Harper-Dorn (H-D) creep is observed in metals and geological materials exposed to very low stresses at temperatures close to the melting point. It is one of several types of creep processes wherein the steady-state strain rate is proportional to the applied stress, Nabarro-Herring creep and Coble creep being two other important processes. H-D creep can be somewhat insidious because the creep rates are much larger than those expected for Nabarro-Herring or Coble creep. Since the working conditions of structural components of power plants and propulsion systems, as well as the motion of the earth’s mantle all involve very low stresses, an understanding of the factors controlling H-D creep is critical in preventing failures associated with those higher-than-expected creep rates. The purpose of this investigation was to obtain missing microstructural information on the evolution of the dislocation structures during static annealing of materials with fcc, bcc and hcp structure and use obtained results to test predictive capabilities of the dislocation network theory of H-D creep. In our view the evolutionary processes during static annealing and during Harper-Dorn creep are intimately related. The materials used in this study were fcc aluminum, hcp zinc and bcc tin. All characterizations of dislocation structures, densities and dislocation link length distributions were carried out using the etch pit method. To obtain quantitative information on the evolution of the dislocation networks during annealing the pure fcc aluminum samples were pre-deformed by creep at 913 and 620 K and then annealed. The higher deformation temperature was selected to generate starting dislocation networks similar to those forming during Harper-Dorn creep and the lower, to obtain higher dislocation densities suitable for reliable estimates of the parameters of the network growth law. The measured experimental link length distribution were, after scaling, (1) the same for all annealing

  9. Nuclear reactions from lattice QCD

    DOE PAGES

    Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C.

    2015-01-13

    In this study, one of the overarching goals of nuclear physics is to rigorously compute properties of hadronic systems directly from the fundamental theory of strong interactions, Quantum Chromodynamics (QCD). In particular, the hope is to perform reliable calculations of nuclear reactions which will impact our understanding of environments that occur during big bang nucleosynthesis, the evolution of stars and supernovae, and within nuclear reactors and high energy/density facilities. Such calculations, being truly ab initio, would include all two-nucleon and three- nucleon (and higher) interactions in a consistent manner. Currently, lattice QCD provides the only reliable option for performing calculationsmore » of some of the low-energy hadronic observables. With the aim of bridging the gap between lattice QCD and nuclear many-body physics, the Institute for Nuclear Theory held a workshop on Nuclear Reactions from Lattice QCD on March 2013. In this review article, we report on the topics discussed in this workshop and the path planned to move forward in the upcoming years.« less

  10. Species-specific optical lattices

    SciTech Connect

    LeBlanc, L. J.; Thywissen, J. H.

    2007-05-15

    We examine single-frequency optical schemes for species-selective trapping of ultracold alkali-metal atoms. Independently addressing the elements of a binary mixture enables the creation of an optical lattice for one atomic species with little or no effect on the other. We analyze a 'tune-in' scheme, using near-resonant detuning to create a strong potential for one specific element. A 'tune-out' scheme is also developed, in which the trapping wavelength is chosen to lie between two strong transitions of an alkali-metal atom such that the induced dipole moment is zero for that species but is nonzero for any other. We compare these schemes by examining the trap depths and heating rates associated with both. We find that the tune-in scheme is preferable for Li-Na, Li-K, and K-Na mixtures, while the tune-out scheme is preferable for Li-Cs, K-Rb, Rb-Cs, K-Cs, and {sup 39}K-{sup 40}K mixtures. Several applications of species-selective optical lattices are explored, including the creation of a lattice for a single species in the presence of a phononlike background, the tuning of relative effective mass, and the isothermal increase of phase-space density.

  11. Nuclear reactions from lattice QCD

    SciTech Connect

    Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C.

    2015-01-13

    In this study, one of the overarching goals of nuclear physics is to rigorously compute properties of hadronic systems directly from the fundamental theory of strong interactions, Quantum Chromodynamics (QCD). In particular, the hope is to perform reliable calculations of nuclear reactions which will impact our understanding of environments that occur during big bang nucleosynthesis, the evolution of stars and supernovae, and within nuclear reactors and high energy/density facilities. Such calculations, being truly ab initio, would include all two-nucleon and three- nucleon (and higher) interactions in a consistent manner. Currently, lattice QCD provides the only reliable option for performing calculations of some of the low-energy hadronic observables. With the aim of bridging the gap between lattice QCD and nuclear many-body physics, the Institute for Nuclear Theory held a workshop on Nuclear Reactions from Lattice QCD on March 2013. In this review article, we report on the topics discussed in this workshop and the path planned to move forward in the upcoming years.

  12. Manipulation and control of a bichromatic lattice

    NASA Astrophysics Data System (ADS)

    Thomas, Claire; Barter, Thomas; Daiss, Severin; Leung, Zephy; Stamper-Kurn, Dan

    2015-05-01

    Recent experiments with ultracold atoms in optical lattices have had great success emulating the simple models of condensed matter systems. These experiments are typically performed with a single site per unit cell. We realize a lattice with up to four sites per unit cell by overlaying an attractive triangular lattice with a repulsive one at twice the wavelength. The relative displacement of the two lattices determines the particular structure. One available configuration is the kagome lattice, which has a flat energy band. In the flat band all kinetic energy states are degenerate, so we have the opportunity to explore a regime where interactions dominate. This bichromatic lattice requires careful stabilization, but offers an opportunity to manipulate the unit cell and band structure by perturbing the lattices relative to one another. I will discuss recent progress.

  13. Lattice Truss Structural Response Using Energy Methods

    NASA Technical Reports Server (NTRS)

    Kenner, Winfred Scottson

    1996-01-01

    A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.

  14. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe(110) surface

    NASA Astrophysics Data System (ADS)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-09-01

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C2H2 molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C2H2 molecules. The most stable site for C2H2 on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C2H2 molecule, the barrier height energies for the C atom, C2-dimer and CH as well as the C2H2 molecule are estimated using the nudged elastic band method. The barrier height energy for C2H2 is 0.71 eV and this indicates that the C2H2 diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C2H2 on Fe. The first step is the dissociation of C2H2 into C2H and H, and the second step is that of C2H into C2 and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C2H2 into C2H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C2H2. The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C2H2 which characterizes the beginning of the formation of the graphene.

  15. Basal Cell Carcinoma (BCC)

    MedlinePlus

    ... carcinomas: Infiltrating basal cell carcinomas can be more aggressive and locally destructive than other types of basal ... to treat them early and with slightly more aggressive techniques. Excision – The basal cell carcinoma is cut ...

  16. One-dimensional lattices topologically equivalent to two-dimensional lattices within the context of the lattice gas model

    NASA Astrophysics Data System (ADS)

    Costanza, E. F.; Costanza, G.

    2016-10-01

    Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a rectangular lattice. This example shows the general features that possess the procedure and extensions are also suggested in order to provide a wider insight in the present approach.

  17. Colliding-beam-accelerator lattice

    SciTech Connect

    Claus, J.; Cornacchia, M.; Courant, E.D.; Parzen, G.

    1983-01-01

    We describe the lattice of the Colliding Beam Accelerator, a 400 x 400 GeV pp facility proposed for construction at Brookhaven National Laboratory. The structure adopted is very versatile, in part in consequence of its desirable behavior as function of momentum deviation and as function of the betatron tunes. Each of the six insertions can be arranged to meet specific requirements at the crossing points as illustrated by a discussion of the tuneable low-beta insertions. The luminosity in these low-beta insertions (2 x 10/sup 33/ cm/sup -2/ sec/sup -1/) would be an order of magnitude larger than the standard insertions.

  18. Lattice models of biological growth

    SciTech Connect

    Young, D.A.; Corey, E.M. )

    1990-06-15

    We show that very simple iterative rules for the growth of cells on a two-dimensional lattice can simulate biological-growth phenomena realistically. We discuss random cellular automata models for the growth of fern gametophytes, branching fungi, and leaves, and for shape transformations useful in the study of biological variation and evolution. Although there are interesting analogies between biological and physical growth processes, we stress the uniqueness of biological automata behavior. The computer growth algorithms that successfully mimic observed growth behavior may be helpful in determining the underlying biochemical mechanisms of growth regulation.

  19. Multi-stable cylindrical lattices

    NASA Astrophysics Data System (ADS)

    Pirrera, Alberto; Lachenal, Xavier; Daynes, Stephen; Weaver, Paul M.; Chenchiah, Isaac V.

    2013-11-01

    We present a cylindrical lattice structure that mimics the behaviour of the virus bacteriophage T4 in having two (or more) stable states which differ in their radii and length. While the virus achieves bistability through molecular mechanisms we use composite materials to exploit the interplay between pre-stress, material properties and structural geometry. We demonstrate (computationally) that multi-stability is a robust phenomenon. We also show (analytically) that it is possible to choose the design variables so that the energy is independent of the radius, thus resulting in every state of the structure being stable.

  20. GLAD: A Generic LAttice Debugger

    SciTech Connect

    Lee, M.J.

    1991-11-01

    Today, numerous simulation and analysis codes exist for the design, commission, and operation of accelerator beam lines. There is a need to develop a common user interface and database link to run these codes interactively. This paper will describe a proposed system, GLAD (Generic LAttice Debugger), to fulfill this need. Specifically, GLAD can be used to find errors in beam lines during commissioning, control beam parameters during operation, and design beam line optics and error correction systems for the next generation of linear accelerators and storage rings.

  1. Solitary waves on tensegrity lattices

    NASA Astrophysics Data System (ADS)

    Fraternali, F.; Senatore, L.; Daraio, C.

    2012-06-01

    We study the dynamics of lattices formed by masses connected through tensegrity prisms. By employing analytic and numerical arguments, we show that such structures support two limit dynamic regimes controlled by the prisms' properties: (i) in the low-energy (sonic) regime the system supports the formation and propagation of solitary waves which exhibit sech2 shape and (ii) in the high-energy (ultrasonic) regime the system supports atomic-scale localization. Such peculiar features found in periodic arrays of tensegrity structures suggest their use for the creation of new composite materials (here called "tensegrity materials") of potential interest for applications in impact absorption, energy localization and in new acoustic devices.

  2. Kaon Condensation with Lattice QCD

    SciTech Connect

    Detmold, Will; Detmold, William; Detmold, Will; Detmold, William; Savage, Martin; Walker-Loud, Andre; Orginos, Konstantinos; Torok, Aaron

    2008-09-01

    doi: http://dx.doi.org/10.1103/PhysRevD.78.054514
    Kaon condensation may play an important role in the structure of hadronic matter at densities greater than that of nuclear matter, as exist in the interior of neutron stars. We present the results of the first lattice QCD calculation of kaon condensation obtained by studying systems containing up to twelve charged kaons. Surprisingly, the equation of state of the condensate is remarkably well reproduced by leading order chiral perturbation theory. We determine the three-kaon interaction from the multi-kaon systems and update our results for pion condensates.

  3. First-principles calculation of defect free energies: General aspects illustrated in the case of bcc Fe

    NASA Astrophysics Data System (ADS)

    Murali, D.; Posselt, M.; Schiwarth, M.

    2015-08-01

    Modeling of nanostructure evolution in solids requires comprehensive data on the properties of defects such as the vacancy and foreign atoms. Since most processes occur at elevated temperatures, not only the energetics of defects in the ground state, but also their temperature-dependent free energies must be known. The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc Fe. First of all, the ground-state properties of the vacancy, the foreign atoms Cu, Y, Ti, Cr, Mn, Ni, V, Mo, Si, Al, Co, O, and the O-vacancy pair are determined under constant volume (CV) as well as zero-pressure (ZP) conditions, and relations between the results of both kinds of calculations are discussed. Second, the phonon contribution to defect free energies is calculated within the harmonic approximation using the equilibrium atomic positions determined in the ground state under CV and ZP conditions. In most cases, the ZP-based free formation energy decreases monotonously with temperature, whereas for CV-based data both an increase and a decrease were found. The application of a quasiharmonic correction to the ZP-based data does not modify this picture significantly. However, the corrected data are valid under zero-pressure conditions at higher temperatures than in the framework of the purely harmonic approach. The difference between CV- and ZP-based data is mainly due to the volume change of the supercell since the relative arrangement of atoms in the environment of the defects is nearly identical in the two cases. A simple transformation similar to the quasiharmonic approach is found between the CV- and ZP-based frequencies. Therefore, it is not necessary to calculate these quantities and the corresponding defect free energies separately. In contrast to ground-state energetics, the CV- and ZP-based defect free energies do not become equal with increasing supercell

  4. Localization of Waves in Merged Lattices.

    PubMed

    Alagappan, G; Png, C E

    2016-01-01

    This article describes a new two-dimensional physical topology-merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two-dimensional scattering "beats" which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its' quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications. PMID:27535096

  5. Localization of Waves in Merged Lattices

    PubMed Central

    Alagappan, G.; Png, C. E.

    2016-01-01

    This article describes a new two–dimensional physical topology–merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two–dimensional scattering “beats” which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its’ quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications. PMID:27535096

  6. Localization of Waves in Merged Lattices

    NASA Astrophysics Data System (ADS)

    Alagappan, G.; Png, C. E.

    2016-08-01

    This article describes a new two-dimensional physical topology-merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two-dimensional scattering “beats” which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its’ quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications.

  7. Working Group Report: Lattice Field Theory

    SciTech Connect

    Blum, T.; et al.,

    2013-10-22

    This is the report of the Computing Frontier working group on Lattice Field Theory prepared for the proceedings of the 2013 Community Summer Study ("Snowmass"). We present the future computing needs and plans of the U.S. lattice gauge theory community and argue that continued support of the U.S. (and worldwide) lattice-QCD effort is essential to fully capitalize on the enormous investment in the high-energy physics experimental program. We first summarize the dramatic progress of numerical lattice-QCD simulations in the past decade, with some emphasis on calculations carried out under the auspices of the U.S. Lattice-QCD Collaboration, and describe a broad program of lattice-QCD calculations that will be relevant for future experiments at the intensity and energy frontiers. We then present details of the computational hardware and software resources needed to undertake these calculations.

  8. Localization of Waves in Merged Lattices.

    PubMed

    Alagappan, G; Png, C E

    2016-08-18

    This article describes a new two-dimensional physical topology-merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two-dimensional scattering "beats" which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its' quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications.

  9. Increased magnetic moment induced by lattice expansion from α-Fe to α′-Fe{sub 8}N

    SciTech Connect

    Dirba, Imants Komissinskiy, Philipp; Alff, Lambert; Gutfleisch, Oliver

    2015-05-07

    Buffer-free and epitaxial α-Fe and α′-Fe{sub 8}N{sub x} thin films have been grown by RF magnetron sputtering onto MgO (100) substrates. The film thicknesses were determined with high accuracy by evaluating the Kiessig fringes of X-ray reflectometry measurements allowing a precise volume estimation. A gradual increase of the nitrogen content in the plasma led to an expansion of the iron bcc unit cell along the [001] direction resulting finally in a tetragonal distortion of about 10% corresponding to the formation of α′-Fe{sub 8}N. The α-Fe lattice expansion was accompanied by an increase in magnetic moment to 2.61 ± 0.06μ{sub B} per Fe atom and a considerable increase in anisotropy. These experiments show that—without requiring any additional ordering of the nitrogen atoms—the lattice expansion of α-Fe itself is the origin of the increased magnetic moment in α′-Fe{sub 8}N.

  10. Experimental generation of optical coherence lattices

    NASA Astrophysics Data System (ADS)

    Chen, Yahong; Ponomarenko, Sergey A.; Cai, Yangjian

    2016-08-01

    We report experimental generation and measurement of recently introduced optical coherence lattices. The presented optical coherence lattice realization technique hinges on a superposition of mutually uncorrelated partially coherent Schell-model beams with tailored coherence properties. We show theoretically that information can be encoded into and, in principle, recovered from the lattice degree of coherence. Our results can find applications to image transmission and optical encryption.

  11. Trapping Rydberg Atoms in an Optical Lattice

    NASA Astrophysics Data System (ADS)

    Anderson, Sarah E.

    2012-06-01

    Optical lattice traps for Rydberg atoms are of interest in advanced science and in practical applications. After a brief discussion of these areas of interest, I will review some basics of optical Rydberg-atom trapping. The trapping potential experienced by a Rydberg atom in an optical lattice is given by the spatial average of the free-electron ponderomotive energy weighted by the Rydberg electron's probability distribution. I will then present experimental results on the trapping of ^85Rb Rydberg atoms in a one-dimensional ponderomotive optical lattice (wavelength 1064 nm). The principal methods employed to study the lattice performance are microwave spectroscopy, which is used to measure the lattice's trapping efficiency, and photo-ionization, which is used to measure the dwell time of the atoms in the lattice. I have achieved a 90% trapping efficiency for ^85Rb 50S atoms by inverting the lattice immediately after laser excitation of ground-state atoms into Rydberg states. I have characterized the dwell time of the atoms in the lattice using photo-ionization of 50D5/2 atoms. In continued work, I have explored the dependence of the Rydberg-atom trapping potential on the angular portion of the atomic wavefunction. Distinct angular states exhibit different trapping behavior in the optical lattice, depending on how their wavefunctions are oriented relative to the lattice planes. Specifically, I have measured the lattice potential depth of sublevels of ^85Rb nD atoms (50<=n<=65) in a one-dimensional optical lattice with a transverse DC electric field. The trapping behavior varies substantially for the various angular sublevels, in agreement with theory. The talk will conclude with an outlook into planned experiments.

  12. 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.

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

    SciTech Connect

    Hahn, Steven

    2012-01-01

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

  14. SUPER-B LATTICE STUDIES

    SciTech Connect

    Biagini, M.E.; Raimondi, P.; Piminov, P.; Sinyatkin, S.; Nosochkov, Y.; Wittmer, W.; /SLAC

    2010-08-25

    The SuperB asymmetric e{sup +}e{sup -} collider is designed for 10{sup 36} cm{sup -2} s{sup -1} luminosity and beam energies of 6.7 and 4.18 GeV for e{sup +} and e{sup -} respectively. The High and Low Energy Rings (HER and LER) have one Interaction Point (IP) with 66 mrad crossing angle. The 1258 m rings fit to the INFN-LNF site at Frascati. The ring emittance is minimized for the high luminosity. The Final Focus (FF) chromaticity correction is optimized for maximum transverse acceptance and energy bandwidth. Included Crab Waist sextupoles suppress betatron resonances induced in the collisions with a large Piwinski angle. The LER Spin Rotator sections provide longitudinally polarized electron beam at the IP. The lattice is flexible for tuning the machine parameters and compatible with reusing the PEP-II magnets, RF cavities and other components. Details of the lattice design are presented.

  15. Computational study of lattice models

    NASA Astrophysics Data System (ADS)

    Zujev, Aleksander

    This dissertation is composed of the descriptions of a few projects undertook to complete my doctorate at the University of California, Davis. Different as they are, the common feature of them is that they all deal with simulations of lattice models, and physics which results from interparticle interactions. As an example, both the Feynman-Kikuchi model (Chapter 3) and Bose-Fermi mixture (Chapter 4) deal with the conditions under which superfluid transitions occur. The dissertation is divided into two parts. Part I (Chapters 1-2) is theoretical. It describes the systems we study - superfluidity and particularly superfluid helium, and optical lattices. The numerical methods of working with them are described. The use of Monte Carlo methods is another unifying theme of the different projects in this thesis. Part II (Chapters 3-6) deals with applications. It consists of 4 chapters describing different projects. Two of them, Feynman-Kikuchi model, and Bose-Fermi mixture are finished and published. The work done on t - J model, described in Chapter 5, is more preliminary, and the project is far from complete. A preliminary report on it was given on 2009 APS March meeting. The Isentropic project, described in the last chapter, is finished. A report on it was given on 2010 APS March meeting, and a paper is in preparation. The quantum simulation program used for Bose-Fermi mixture project was written by our collaborators Valery Rousseau and Peter Denteneer. I had written my own code for the other projects.

  16. Cascade Baryon Spectrum from Lattice QCD

    SciTech Connect

    Mathur, Nilmani; Bulava, John; Edwards, Robert; Engelson, Eric; Joo, Balint; Lichtl, Adam; Lin, Huey-Wen; Morningstar, Colin; Richards, David; Wallace, Stephen

    2008-12-01

    A comprehensive study of the cascade baryon spectrum using lattice QCD affords the prospect of predicting the masses of states not yet discovered experimentally, and determining the spin and parity of those states for which the quantum numbers are not yet known. The study of the cascades, containing two strange quarks, is particularly attractive for lattice QCD in that the chiral effects are reduced compared to states composed only of u/d quarks, and the states are typically narrow. We report preliminary results for the cascade spectrum obtained by using anisotropic Nf = 2 Wilson lattices with temporal lattice spacing 5.56 GeV?1.

  17. Fractionalized topological defects in optical lattices

    NASA Astrophysics Data System (ADS)

    Zhang, Xing-Hai; Fan, Wen-Jun; Shi, Jin-Wei; Kou, Su-Peng

    2015-10-01

    Topological objects are interesting topics in various fields of physics ranging from condensed matter physics to the grand unified and superstring theories. Among those, ultracold atoms provide a playground to study the complex topological objects. In this paper we present a proposal to realize an optical lattice with stable fractionalized topological objects. In particular, we generate the fractionalized topological fluxes and fractionalized skyrmions on two-dimensional optical lattices and fractionalized monopoles on three-dimensional optical lattices. These results offer a new approach to study the quantum many-body systems on optical lattices of ultracold quantum gases with controllable topological defects, including dislocations, topological fluxes and monopoles.

  18. Subwavelength Lattice Optics by Evolutionary Design

    PubMed Central

    2015-01-01

    This paper describes a new class of structured optical materials—lattice opto-materials—that can manipulate the flow of visible light into a wide range of three-dimensional profiles using evolutionary design principles. Lattice opto-materials are based on the discretization of a surface into a two-dimensional (2D) subwavelength lattice whose individual lattice sites can be controlled to achieve a programmed optical response. To access a desired optical property, we designed a lattice evolutionary algorithm that includes and optimizes contributions from every element in the lattice. Lattice opto-materials can exhibit simple properties, such as on- and off-axis focusing, and can also concentrate light into multiple, discrete spots. We expanded the unit cell shapes of the lattice to achieve distinct, polarization-dependent optical responses from the same 2D patterned substrate. Finally, these lattice opto-materials can also be combined into architectures that resemble a new type of compound flat lens. PMID:25380062

  19. Polarization response of RHIC electron lens lattices

    NASA Astrophysics Data System (ADS)

    Ranjbar, V. H.; Méot, F.; Bai, M.; Abell, D. T.; Meiser, D.

    2016-10-01

    Depolarization response for a system of two orthogonal snakes at irrational tunes is studied in depth using lattice independent spin integration. In particular we consider the effect of overlapping spin resonances in this system, to understand the impact of phase, tune, relative location and threshold strengths of the spin resonances. These results are benchmarked and compared to two dimensional direct tracking results for the RHIC e-lens lattice and the standard lattice. Finally we consider the effect of longitudinal motion via chromatic scans using direct six dimensional lattice tracking.

  20. Klein tunneling in deformed honeycomb lattices.

    PubMed

    Bahat-Treidel, Omri; Peleg, Or; Grobman, Mark; Shapira, Nadav; Segev, Mordechai; Pereg-Barnea, T

    2010-02-12

    We study the scattering of waves off a potential step in deformed honeycomb lattices. For deformations below a critical value, perfect Klein tunneling is obtained; i.e., a potential step transmits waves at normal incidence with nonresonant unit-transmission probability. Beyond the critical deformation a gap forms in the spectrum, and a potential step perpendicular to the deformation direction reflects all normally incident waves, exhibiting a dramatic transition form unit transmission to total reflection. These phenomena are generic to honeycomb lattices and apply to electromagnetic waves in photonic lattices, quasiparticles in graphene, and cold atoms in optical lattices. PMID:20366822

  1. Lattices of processes in graphs with inputs

    SciTech Connect

    Shakhbazyan, K.V.

    1995-09-01

    This article is a continuation of others work, presenting a detailed analysis of finite lattices of processes in graphs with input nodes. Lattices of processes in such graphs are studied by representing the lattices in the form of an algebra of pairs. We define the algebra of pairs somewhat generalizing the definition. Let K and D be bounded distributive lattices. A sublattice {delta} {contained_in} K x D is called an algebra of pairs if for all K {element_of} K we have (K, 1{sub D}) {element_of} {delta} and for all d {element_of} D we have (O{sub K}).

  2. Modified Aladdin lattice L2V2

    SciTech Connect

    Kramer, S.; Cho, Y.

    1985-04-05

    The N30 lattice discussed in a previous note showed that a nearly matched lattice could be produced by separating four of the present quadrupole from their present power supplies and powering them separately. Although having significantly higher dynamic aperture, less closed orbit distortion and improved natural emittance compared to the present Aladdin lattice, the proximity of the {nu}{sub x} = 5.24 tune was felt to be too close to the 3{nu}{sub x} = 16 (a structure resonance) and the tune should be raised. In order to demonstrate the tunability of this modified lattice, Yang Cho found a new tune ({nu}{sub x} = 6.27, {nu}{sub y} = 6.23), hereafter called L2V2 lattice. This lattice, although not as nicely matched as the N30 lattice, has a 10% lower natural emittance and considerably more dynamic aperture. The L2V2 lattice has not been fully optimized, but is sufficient to demonstrate the advantages of this modified Aladdin lattice.

  3. Lattice dynamics and phase diagram of aluminum at high temperatures

    SciTech Connect

    Kudasov, Yu. B. Surdin, O. M.; Korshunov, A. S.; Pavlov, V. N.; Frolova, N. V.; Kuzin, R. S.

    2013-10-15

    The dispersion of phonons in the fcc, hcp, and bcc phases of aluminum is calculated at ultrahigh pressures by the method of small displacements in a supercell. The stability of the phonon subsystem is studied. The thermodynamic characteristics are calculated in the quasi-harmonic approximation, and a phase diagram of aluminum is plotted. As compared to the Debye model, the use of a phonon spectrum calculated in the quasi-harmonic approximation significantly broadens the hcp phase field and strongly shifts the phase boundary between the fcc and bcc phases. The normal isentrope is calculated at megabar pressures. It is shown to intersect the fcc-hcp and hcp-bcc phase boundaries. The sound velocity along the normal isentrope is calculated. It is shown to have a nonmonotonic character.

  4. Dynamic optical lattices: two-dimensional rotating and accordion lattices for ultracold atoms.

    PubMed

    Williams, R A; Pillet, J D; Al-Assam, S; Fletcher, B; Shotter, M; Foot, C J

    2008-10-13

    We demonstrate a novel experimental arrangement which can rotate a 2D optical lattice at frequencies up to several kilohertz. Ultracold atoms in such a rotating lattice can be used for the direct quantum simulation of strongly correlated systems under large effective magnetic fields, allowing investigation of phenomena such as the fractional quantum Hall effect. Our arrangement also allows the periodicity of a 2D optical lattice to be varied dynamically, producing a 2D accordion lattice.

  5. Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

    NASA Technical Reports Server (NTRS)

    Zeng, X. C.; Stroud, D.

    1989-01-01

    The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

  6. Biosynthesis of xyrrolin, a new cytotoxic hybrid polyketide/non-ribosomal peptide pyrroline with anticancer potential, in Xylaria sp. BCC 1067.

    PubMed

    Phonghanpot, Suranat; Punya, Juntira; Tachaleat, Anuwat; Laoteng, Kobkul; Bhavakul, Vanida; Tanticharoen, Morakot; Cheevadhanarak, Supapon

    2012-04-16

    A gene from Xylaria sp. BCC 1067, pks3, that encodes a putative 3660-residue hybrid polyketide synthase (PKS)/non-ribosomal peptide synthetase (NRPS) was characterised by targeted gene disruption in combination with comprehensive product identification. Studies of the features of a corresponding mutant, YA3, allowed us to demonstrate that pks3 is responsible for the synthesis of a new pyrroline compound, named xyrrolin, in the wild-type Xylaria sp. BCC 1067. The structure of xyrrolin was established by extensive spectroscopic and spectrometric analyses, including low- and high-resolution MS, IR, (1)H NMR, (13)C NMR, (13)C NMR with Dept135, HMQC 2D NMR, HMBC 2D NMR and COSY 2D NMR. On the basis of the Pks3 domain organisation and the chemical structure of xyrrolin, we proposed that biosynthesis of this compound requires the condensation of a tetraketide and an L-serine unit, followed by Dieckmann or reductive cyclisation and enzymatic removal of ketone residue(s). Bioassays of the pure xyrrolin further displayed cytotoxicity against an oral cavity (KB) cancer cell line.

  7. Cold atoms in a rotating optical lattice

    NASA Astrophysics Data System (ADS)

    Foot, Christopher J.

    2009-05-01

    We have demonstrated a novel experimental arrangement which can rotate a two-dimensional optical lattice at frequencies up to several kilohertz. Our arrangement also allows the periodicity of the optical lattice to be varied dynamically, producing a 2D ``accordion lattice'' [1]. The angles of the laser beams are controlled by acousto-optic deflectors and this allows smooth changes with little heating of the trapped cold (rubidium) atoms. We have loaded a BEC into lattices with periodicities ranging from 1.8μm to 18μm, observing the collapse and revival of the diffraction orders of the condensate over a large range of lattice parameters as recently reported by a group in NIST [2]. We have also imaged atoms in situ in a 2D lattice over a range of lattice periodicities. Ultracold atoms in a rotating lattice can be used for the direct quantum simulation of strongly correlated systems under large effective magnetic fields, i.e. the Hamiltonian of the atoms in the rotating frame resembles that of a charged particle in a strong magnetic field. In the future, we plan to use this to investigate a range of phenomena such as the analogue of the fractional quantum Hall effect. [4pt] [1] R. A. Williams, J. D. Pillet, S. Al-Assam, B. Fletcher, M. Shotter, and C. J. Foot, ``Dynamic optical lattices: two-dimensional rotating and accordion lattices for ultracold atoms,'' Opt. Express 16, 16977-16983 (2008) [0pt] [2] J. H. Huckans, I. B. Spielman, B. Laburthe Tolra, W. D. Phillips, and J. V. Porto, Quantum and Classical Dynamics of a BEC in a Large-Period Optical Lattice, arXiv:0901.1386v1

  8. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} soft magnetic alloy

    SciTech Connect

    Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Makino, Akihiro; Ofuchi, Hironori

    2014-05-15

    A role of Cu on the nanocrystallization of an Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe{sub 3}(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, T{sub x1} = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔG{sub fcc} {sub −} {sub bcc}, which causes phase transition of the Cu clusters from fcc to bcc structure.

  9. Realizing Parafermions in Optical Lattices

    NASA Astrophysics Data System (ADS)

    Liu, Fangli; Gorshkov, Alexey

    2016-05-01

    Parafermions, which are the fractional versions of Majorana fermions, possess more exotic braiding statistics than Majorana fermions and are therefore more powerful from the point of view of topological quantum computing. We propose a scheme to realize parafermionic zero modes in optical lattices, without the use of superconductive paring. With the help of laser assisted tunneling and on-site interactions, two layers of ultracold atoms in distinct hyperfine states can be engineered to host +/- 1 / m fractional quantum Hall states. We then introduce a finite-extent potential barrier that pierces both layers - this gives rise to two counter-propagating edge states that sit on top of each other. Finally, laser induced coupling is used to introduce backscattering between the two edge states and to gap them out. We show that the resulting defects give rise to the topological degeneracy associated with parafermions. We also discuss methods for preparation and detection.

  10. Nuclear forces from lattice QCD

    SciTech Connect

    Ishii, Noriyoshi

    2011-05-06

    Lattice QCD construction of nuclear forces is reviewed. In this method, the nuclear potentials are constructed by solving the Schroedinger equation, where equal-time Nambu-Bethe-Salpeter (NBS) wave functions are regarded as quantum mechanical wave functions. Since the long distance behavior of equal-time NBS wave functions is controlled by the scattering phase, which is in exactly the same way as scattering wave functions in quantum mechanics, the resulting potentials are faithful to the NN scattering data. The derivative expansion of this potential leads to the central and the tensor potentials at the leading order. Some of numerical results of these two potentials are shown based on the quenched QCD.

  11. Optical lattices with micromechanical mirrors

    SciTech Connect

    Hammerer, K.; Stannigel, K.; Genes, C.; Zoller, P.; Treutlein, P.; Camerer, S.; Hunger, D.; Haensch, T. W.

    2010-08-15

    We investigate a setup where a cloud of atoms is trapped in an optical lattice potential of a standing-wave laser field which is created by retroreflection on a micromembrane. The membrane vibrations itself realize a quantum mechanical degree of freedom. We show that the center-of-mass mode of atoms can be coupled to the vibrational mode of the membrane in free space. Via laser cooling of atoms a significant sympathetic cooling effect on the membrane vibrations can be achieved. Switching off laser cooling brings the system close to a regime of strong coherent coupling. This setup provides a controllable segregation between the cooling and coherent dynamics regimes, and allows one to keep the membrane in a cryogenic environment and atoms at a distance in a vacuum chamber.

  12. Defect solitons in photonic lattices.

    PubMed

    Yang, Jianke; Chen, Zhigang

    2006-02-01

    Nonlinear defect modes (defect solitons) and their stability in one-dimensional photonic lattices with focusing saturable nonlinearity are investigated. It is shown that defect solitons bifurcate out from every infinitesimal linear defect mode. Low-power defect solitons are linearly stable in lower bandgaps but unstable in higher bandgaps. At higher powers, defect solitons become unstable in attractive defects, but can remain stable in repulsive defects. Furthermore, for high-power solitons in attractive defects, we found a type of Vakhitov-Kolokolov (VK) instability which is different from the usual VK instability based on the sign of the slope in the power curve. Lastly, we demonstrate that in each bandgap, in addition to defect solitons which bifurcate from linear defect modes, there is also an infinite family of other defect solitons which can be stable in certain parameter regimes. PMID:16605473

  13. On lattice chiral gauge theories

    NASA Technical Reports Server (NTRS)

    Maiani, L.; Rossi, G. C.; Testa, M.

    1991-01-01

    The Smit-Swift-Aoki formulation of a lattice chiral gauge theory is presented. In this formulation the Wilson and other non invariant terms in the action are made gauge invariant by the coupling with a nonlinear auxilary scalar field, omega. It is shown that omega decouples from the physical states only if appropriate parameters are tuned so as to satisfy a set of BRST identities. In addition, explicit ghost fields are necessary to ensure decoupling. These theories can give rise to the correct continuum limit. Similar considerations apply to schemes with mirror fermions. Simpler cases with a global chiral symmetry are discussed and it is shown that the theory becomes free at decoupling. Recent numerical simulations agree with those considerations.

  14. Entropy of unimodular lattice triangulations

    NASA Astrophysics Data System (ADS)

    Knauf, Johannes F.; Krüger, Benedikt; Mecke, Klaus

    2015-02-01

    Triangulations are important objects of study in combinatorics, finite element simulations and quantum gravity, where their entropy is crucial for many physical properties. Due to their inherent complex topological structure even the number of possible triangulations is unknown for large systems. We present a novel algorithm for an approximate enumeration which is based on calculations of the density of states using the Wang-Landau flat histogram sampling. For triangulations on two-dimensional integer lattices we achieve excellent agreement with known exact numbers of small triangulations as well as an improvement of analytical calculated asymptotics. The entropy density is C=2.196(3) consistent with rigorous upper and lower bounds. The presented numerical scheme can easily be applied to other counting and optimization problems.

  15. Multigroup Reactor Lattice Cell Calculation

    1990-03-01

    The Winfrith Improved Multigroup Scheme (WIMS), is a general code for reactor lattice cell calculations on a wide range of reactor systems. In particular, the code will accept rod or plate fuel geometries in either regular arrays or in clusters, and the energy group structure has been chosen primarily for thermal calculations. The basic library has been compiled with 14 fast groups, 13 resonance groups and 42 thermal groups, but the user is offered themore » choice of accurate solutions in many groups or rapid calculations in few groups. Temperature dependent thermal scattering matrices for a variety of scattering laws are available in the library for the principal moderators which include hydrogen, deuterium, graphite, beryllium and oxygen. WIMSD5 is a succesor version of WIMS-D/4.« less

  16. Gluonic transversity from lattice QCD

    NASA Astrophysics Data System (ADS)

    Detmold, W.; Shanahan, P. E.

    2016-07-01

    We present an exploratory study of the gluonic structure of the ϕ meson using lattice QCD (LQCD). This includes the first investigation of gluonic transversity via the leading moment of the twist-2 double-helicity-flip gluonic structure function Δ (x ,Q2). This structure function only exists for targets of spin J ≥1 and does not mix with quark distributions at leading twist, thereby providing a particularly clean probe of gluonic degrees of freedom. We also explore the gluonic analogue of the Soffer bound which relates the helicity flip and nonflip gluonic distributions, finding it to be saturated at the level of 80%. This work sets the stage for more complex LQCD studies of gluonic structure in the nucleon and in light nuclei where Δ (x ,Q2) is an "exotic glue" observable probing gluons in a nucleus not associated with individual nucleons.

  17. Simple lattice model of macroevolution

    NASA Astrophysics Data System (ADS)

    Borkowski, Wojciech

    2009-04-01

    In future astrobiology, like in modern astrophysics, the numerical simulations can be a very important tool for proving theories. In this paper, I propose a simple lattice model of a multi-species ecosystem suitable for the study of emergent properties of macroevolution. Unlike the majority of ecological models, the number of species is not fixed - they emerge by "mutation" of existing species, then survive or go extinct depending on the balance between local ecological interactions. The Monte-Carlo numerical simulations show that this model is able to qualitatively reproduce phenomena that have been empirically observed, like the dependence between size of the isolated area and the number of species inhabiting there, primary production and species-diversity. The model allows also studying the causes of mass extinctions and more generally, repeatability, and the role of pure chance in macroevolution.

  18. Dynamic Dislocation Mechanisms For the Anomalous Slip in a Single-Crystal BCC Metal Oriented for "Single Slip"

    SciTech Connect

    Hsiung, L; La Cruz, C

    2007-01-11

    Dislocation substructures of high-purity Mo single crystals deformed under uniaxial compression at room temperature to an axial strain of 0.6% were investigated in order to elucidate the underlying mechanisms for the {l_brace}0{bar 1}1{r_brace} anomalous slip in bcc metals [1], which is also known as the violation of Schmid law [2]. The test sample was oriented with the stress axis parallel to a nominal ''single-slip'' orientation of [{bar 2} 9 20], in which ({bar 1}01) [111] is the primary slip system that has a maximum Schmid factor (m = 0.5), which requires the lowest stress to operate among the twelve {l_brace}{bar 1}10{r_brace} <111> slip systems. Nevertheless, the recorded stress-strain curve reveals no easy-glide or single-slip stage; work hardening starts immediately after yielding. Moreover, the result of slip trace analysis indicates the occurrence of anomalous slip on both the (011) and (0{bar 1}1) planes, which according to the Schmid law requires relatively higher stresses to operate. TEM examinations of dislocation structures formed on the (101) primary slip plane reveal that in addition to the ({bar 1}01) [111] slip system, the coplanar ({bar 1}01) [1{bar 1}1] slip system which has a much smaller Schmid factor (m = 0.167) is also operative. Similarly, (0{bar 1}1) [111] (m = 0.25) is cooperative with the coplanar (0{bar 1}1) [{bar 1}11] slip system (m = 0.287) on the (0{bar 1}1) slip plane, and (011) [1{bar 1}1] (m = 0.222) is cooperative with the coplanar (011) [11{bar 1}] slip system (m = 0.32) on the (011) plane. The occurrence of {l_brace}0{bar 1}1{r_brace} anomalous slip is accordingly proposed to be originated from the cooperative dislocation motion of the {+-} 1/2 [111] and {+-} 1/2 [1{bar 1}1] dislocations on the ({bar 1}01) slip plane; the mutual interaction and blocking of {+-} 1/2 [111] and {+-} 1/2 [1{bar 1}1] dislocations not only cause an increase of glide resistance to the dislocation motion on the ({bar 1}01) plane but also render the

  19. The Chroma Software System for Lattice QCD

    SciTech Connect

    Robert Edwards; Balint Joo

    2004-06-01

    We describe aspects of the Chroma software system for lattice QCD calculations. Chroma is an open source C++ based software system developed using the software infrastructure of the US SciDAC initiative. Chroma interfaces with output from the BAGEL assembly generator for optimized lattice fermion kernels on some architectures. It can be run on workstations, clusters and the QCDOC supercomputer.

  20. Wave propagation on a random lattice

    SciTech Connect

    Sahlmann, Hanno

    2010-09-15

    Motivated by phenomenological questions in quantum gravity, we consider the propagation of a scalar field on a random lattice. We describe a procedure to calculate the dispersion relation for the field by taking a limit of a periodic lattice. We use this to calculate the lowest order coefficients of the dispersion relation for a specific one-dimensional model.

  1. Results and Frontiers in Lattice Baryon Spectroscopy

    SciTech Connect

    John Bulava; Robert Edwards; George Fleming; K.Jimmy Juge; Adam C. Lichtl; Nilmani Mathur; Colin Morningstar; David Richards; Stephen J. Wallace

    2007-06-16

    The Lattice Hadron Physics Collaboration (LHPC) baryon spectroscopy effort is reviewed. To date the LHPC has performed exploratory Lattice QCD calculations of the low-lying spectrum of Nucleon and Delta baryons. These calculations demonstrate the effectiveness of our method by obtaining the masses of an unprecedented number of excited states with definite quantum numbers. Future work of the project is outlined.

  2. Results and Frontiers in Lattice Baryon Spectroscopy

    SciTech Connect

    Bulava, John; Morningstar, Colin; Edwards, Robert; Richards, David; Fleming, George; Juge, K. Jimmy; Lichtl, Adam C.; Mathur, Nilmani; Wallace, Stephen J.

    2007-10-26

    The Lattice Hadron Physics Collaboration (LHPC) baryon spectroscopy effort is reviewed. To date the LHPC has performed exploratory Lattice QCD calculations of the low-lying spectrum of Nucleon and Delta baryons. These calculations demonstrate the effectiveness of our method by obtaining the masses of an unprecedented number of excited states with definite quantum numbers. Future work of the project is outlined.

  3. Moments of GPDs from lattice QCD

    SciTech Connect

    David Richards

    2006-09-18

    I review the lattice computation of the moments of Generalized Parton Distributions (GPDs), and their chiral extrapolation to the physical quark masses. I illustrate how lattice computations of generalized form factors can provide constraints on phenomenological parameterizations of GPDs, and provide insight into the three-dimensional picture of the nucleon.

  4. Different lattice geometries with a synthetic dimension

    NASA Astrophysics Data System (ADS)

    Suszalski, Dominik; Zakrzewski, Jakub

    2016-09-01

    The possibility of creating different geometries with the help of an extra synthetic dimension in optical lattices is studied. The additional linear potential together with Raman-assisted tunnelings are used to engineer well-controlled tunnelings between available states. The great flexibility of the system allows us to obtain different geometries of synthetic lattices with the possibility for adding synthetic gauge fields.

  5. Recent advances in lattice Boltzmann methods

    SciTech Connect

    Chen, S.; Doolen, G.D.; He, X.; Nie, X.; Zhang, R.

    1998-12-31

    In this paper, the authors briefly present the basic principles of lattice Boltzmann method and summarize recent advances of the method, including the application of the lattice Boltzmann method for fluid flows in MEMS and simulation of the multiphase mixing and turbulence.

  6. LHC Phenomenology and Lattice Strong Dynamics

    NASA Astrophysics Data System (ADS)

    Fleming, G. T.

    2013-03-01

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

  7. Dimers on the 33 .42 lattice

    NASA Astrophysics Data System (ADS)

    Li, Shuli; Yan, Weigen

    2016-06-01

    In this work, we obtain explicit expression of the number of close-packed dimers (perfect matchings) of the 33 .42 lattice with cylindrical boundary condition. Particularly, we show that the entropy of 33 .42 lattice is the same for cylindrical and toroidal boundary conditions.

  8. A lattice formulation of chiral gauge theories

    SciTech Connect

    Bodwin, G.T.

    1996-08-01

    We present a method for implementing gauge theories of chiral fermions on the lattice. Discussed topics include: the lattice as a UV regulator, a chiral QED model, modification of the fermion determinant, large gauge-field momenta, and a non-perturbative problem.

  9. Lattice studies of hadrons with heavy flavors

    SciTech Connect

    Christopher Aubin

    2009-07-01

    I will discuss recent developments in lattice studies of hadrons composed of heavy quarks. I will mostly cover topics which are at a state of direct comparison with experiment, but will also discuss new ideas and promising techniques to aid future studies of lattice heavy quark physics.

  10. Ising antiferromagnet on the Archimedean lattices

    NASA Astrophysics Data System (ADS)

    Yu, Unjong

    2015-06-01

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

  11. Quantum transport in d-dimensional lattices

    DOE PAGES

    Manzano, Daniel; Chuang, Chern; Cao, Jianshu

    2016-04-28

    We show that both fermionic and bosonic uniform d-dimensional lattices can be reduced to a set of independent one-dimensional chains. This reduction leads to the expression for ballistic energy fluxes in uniform fermionic and bosonic lattices. By the use of the Jordan–Wigner transformation we can extend our analysis to spin lattices, proving the coexistence of both ballistic and non-ballistic subspaces in any dimension and for any system size. Lastly, we then relate the nature of transport to the number of excitations in the homogeneous spin lattice, indicating that a single excitation always propagates ballistically and that the non-ballistic behaviour ofmore » uniform spin lattices is a consequence of the interaction between different excitations.« less

  12. Lattice Boltzmann modeling of phonon transport

    NASA Astrophysics Data System (ADS)

    Guo, Yangyu; Wang, Moran

    2016-06-01

    A novel lattice Boltzmann scheme is proposed for phonon transport based on the phonon Boltzmann equation. Through the Chapman-Enskog expansion, the phonon lattice Boltzmann equation under the gray relaxation time approximation recovers the classical Fourier's law in the diffusive limit. The numerical parameters in the lattice Boltzmann model are therefore rigorously correlated to the bulk material properties. The new scheme does not only eliminate the fictitious phonon speed in the diagonal direction of a square lattice system in the previous lattice Boltzmann models, but also displays very robust performances in predicting both temperature and heat flux distributions consistent with analytical solutions for diverse numerical cases, including steady-state and transient, macroscale and microscale, one-dimensional and multi-dimensional phonon heat transport. This method may provide a powerful numerical tool for deep studies of nonlinear and nonlocal heat transports in nanosystems.

  13. Quantum transport in d-dimensional lattices

    NASA Astrophysics Data System (ADS)

    Manzano, Daniel; Chuang, Chern; Cao, Jianshu

    2016-04-01

    We show that both fermionic and bosonic uniform d-dimensional lattices can be reduced to a set of independent one-dimensional chains. This reduction leads to the expression for ballistic energy fluxes in uniform fermionic and bosonic lattices. By the use of the Jordan–Wigner transformation we can extend our analysis to spin lattices, proving the coexistence of both ballistic and non-ballistic subspaces in any dimension and for any system size. We then relate the nature of transport to the number of excitations in the homogeneous spin lattice, indicating that a single excitation always propagates ballistically and that the non-ballistic behaviour of uniform spin lattices is a consequence of the interaction between different excitations.

  14. Trapping Rydberg Atoms in an Optical Lattice

    SciTech Connect

    Anderson, S. E.; Younge, K. C.; Raithel, G.

    2011-12-23

    Rubidium Rydberg atoms are laser excited and subsequently trapped in a one-dimensional optical lattice (wavelength 1064 nm). Efficient trapping is achieved by a lattice inversion immediately after laser excitation using an electro-optic technique. The trapping efficiency is probed via analysis of the trap-induced shift of the two-photon microwave transition 50S{yields}51S. The inversion technique allows us to reach a trapping efficiency of 90%. The dependence of the efficiency on the timing of the lattice inversion and on the trap laser power is studied. The dwell time of 50D{sub 5/2} Rydberg atoms in the lattice is analyzed using lattice-induced photoionization.

  15. Synthetic magnetic fluxes on the honeycomb lattice

    SciTech Connect

    Gorecka, Agnieszka; Gremaud, Benoit; Miniatura, Christian

    2011-08-15

    We devise experimental schemes that are able to mimic uniform and staggered magnetic fluxes acting on ultracold two-electron atoms, such as ytterbium atoms, propagating in a honeycomb lattice. The atoms are first trapped into two independent state-selective triangular lattices and then further exposed to a suitable configuration of resonant Raman laser beams. These beams induce hops between the two triangular lattices and make atoms move in a honeycomb lattice. Atoms traveling around each unit cell of this honeycomb lattice pick up a nonzero phase. In the uniform case, the artificial magnetic flux sustained by each cell can reach about two flux quanta, thereby realizing a cold-atom analog of the Harper model with its notorious Hofstadter's butterfly structure. Different condensed-matter phenomena such as the relativistic integer and fractional quantum Hall effects, as observed in graphene samples, could be targeted with this scheme.

  16. Status of the ATF2 Lattices

    SciTech Connect

    Marin, E.; Tomas, R.; Bambade, P.; Okugi, T.; Tauchi, T.; Terunuma, N.; Urakawa, J.; Seryi, A.; White, G.; Woodley, M.; /SLAC

    2011-12-09

    The current status for the ATF2 Nominal and Ultra-low {beta}* lattices are presented in this paper. New lattice designs have been obtained in order to minimise the impact of the last interpretation of multipole measurements that have been included into the model. However, the new ATF2 Ultra-low design is not able to recover the expected vertical beam size at the IP with the current magnet distribution. Therefore, different quadrupole sorting have been studied. A significant gain is evident for the ATF2 Ultra-low lattice when sorting the magnets according to the skew-sextupolar components. The ATF2 Nominal lattice is also expected to benefit from the new sorting. Tuning results of the new ATF2 Ultra-low lattice under realistic imperfections are also reported.

  17. A lattice approach to spinorial quantum gravity

    NASA Technical Reports Server (NTRS)

    Renteln, Paul; Smolin, Lee

    1989-01-01

    A new lattice regularization of quantum general relativity based on Ashtekar's reformulation of Hamiltonian general relativity is presented. In this form, quantum states of the gravitational field are represented within the physical Hilbert space of a Kogut-Susskind lattice gauge theory. The gauge field of the theory is a complexified SU(2) connection which is the gravitational connection for left-handed spinor fields. The physical states of the gravitational field are those which are annihilated by additional constraints which correspond to the four constraints of general relativity. Lattice versions of these constraints are constructed. Those corresponding to the three-dimensional diffeomorphism generators move states associated with Wilson loops around on the lattice. The lattice Hamiltonian constraint has a simple form, and a correspondingly simple interpretation: it is an operator which cuts and joins Wilson loops at points of intersection.

  18. Toward a realistic low-field SSC lattice

    SciTech Connect

    Heifets, S.

    1985-10-01

    Three six-fold lattices for 3 T superferric SSC have been generated at TAC. The program based on the first order canonical transformation was used to compare lattices. On this basis the realistic race-track lattices were generated.

  19. Some physical and chemical indices of the Union Jack lattice

    NASA Astrophysics Data System (ADS)

    Li, Shuli; Yan, Weigen; Tian, Tao

    2015-02-01

    The Union Jack lattice is the dual lattice of the 4.8.8 lattice. The quantum spin model with frustration and the Ising model on the Union Jack lattice have been studied extensively by physicists. In this paper, we derive the spectrum and Laplacian spectrum of the Union Jack lattice with toroidal boundary condition. As applications, we obtain the formulae of the number of spanning trees, the energy, and the Kirchhoff index of the Union Jack lattice with toroidal boundary condition.

  20. Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

    NASA Astrophysics Data System (ADS)

    Farnell, D. J. J.; Götze, O.; Richter, J.

    2016-06-01

    The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

  1. Dynamic Behavior of Engineered Lattice Materials

    PubMed Central

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

    2016-01-01

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

  2. Duality analysis on random planar lattices.

    PubMed

    Ohzeki, Masayuki; Fujii, Keisuke

    2012-11-01

    The conventional duality analysis is employed to identify a location of a critical point on a uniform lattice without any disorder in its structure. In the present study, we deal with the random planar lattice, which consists of the randomized structure based on the square lattice. We introduce the uniformly random modification by the bond dilution and contraction on a part of the unit square. The random planar lattice includes the triangular and hexagonal lattices in extreme cases of a parameter to control the structure. A modern duality analysis fashion with real-space renormalization is found to be available for estimating the location of the critical points with a wide range of the randomness parameter. As a simple test bed, we demonstrate that our method indeed gives several critical points for the cases of the Ising and Potts models and the bond-percolation thresholds on the random planar lattice. Our method leads to not only such an extension of the duality analyses on the classical statistical mechanics but also a fascinating result associated with optimal error thresholds for a class of quantum error correction code, the surface code on the random planar lattice, which is known as a skillful technique to protect the quantum state.

  3. Duality analysis on random planar lattices

    NASA Astrophysics Data System (ADS)

    Ohzeki, Masayuki; Fujii, Keisuke

    2012-11-01

    The conventional duality analysis is employed to identify a location of a critical point on a uniform lattice without any disorder in its structure. In the present study, we deal with the random planar lattice, which consists of the randomized structure based on the square lattice. We introduce the uniformly random modification by the bond dilution and contraction on a part of the unit square. The random planar lattice includes the triangular and hexagonal lattices in extreme cases of a parameter to control the structure. A modern duality analysis fashion with real-space renormalization is found to be available for estimating the location of the critical points with a wide range of the randomness parameter. As a simple test bed, we demonstrate that our method indeed gives several critical points for the cases of the Ising and Potts models and the bond-percolation thresholds on the random planar lattice. Our method leads to not only such an extension of the duality analyses on the classical statistical mechanics but also a fascinating result associated with optimal error thresholds for a class of quantum error correction code, the surface code on the random planar lattice, which is known as a skillful technique to protect the quantum state.

  4. Dynamic Behavior of Engineered Lattice Materials

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  5. Dynamic Behavior of Engineered Lattice Materials.

    PubMed

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

    2016-01-01

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

  6. The AGS-Booster lattice

    SciTech Connect

    Lee, Y.Y.; Barton, D.S.; Claus, J.; Cottingham, J.G.; Courant, E.D.; Danby, G.T.; Dell, G.F.; Forsyth, E.B.; Gupta, R.C.; Kats, J.

    1987-01-01

    The AGS Booster has three objectives. They are to increase the space charge limit of the AGS, to increase the intensity of the polarized proton beam by accumulating many linac pulses (since the intensity is limited by the polarized ion source), and to reaccelerate heavy ions from the BNL Tandem Van de Graaff before injection into the AGS. The machine is capable of accelerating protons at 7.5 Hertz from 200 MeV to 1.5 GeV or to lower final energies at faster repetition rates. The machine will also be able to accelerate heavy ions from as low as 1 MeV/nucleon to a magnetic rigidity as high as 17.6 Tesla-meters with a one second repetition rate. As an accumulator for polarized protons, the Booster should be able to store the protons at 200 MeV for several seconds. We expect that the Booster will increase the AGS proton intensity by a factor of four, polarized proton intensity by a factor of twenty to thirty, and will also enable the AGS to accelerate all species of heavy ions (at present the AGS heavy ion program is limited to the elements lighter than sulfur because it can only accelerate fully stripped ions). The construction project started in FY 1985 and is expected to be completed in 1989. The purpose of this paper is to provide a future reference for the AGS Booster lattice.

  7. Reactive Orthotropic Lattice Diffuser for Noise Reduction

    NASA Technical Reports Server (NTRS)

    Khorrami, Mehdi R. (Inventor)

    2016-01-01

    An orthotropic lattice structure interconnects porous surfaces of the flap with internal lattice-structured perforations to equalize the steady pressure field on the flap surfaces adjacent to the end and to reduce the amplitude of the fluctuations in the flow field near the flap end. The global communication that exists within all of the perforations provides the mechanism to lessen the pressure gradients experienced by the end portion of the flap. In addition to having diffusive effects (diffusing the incoming flow), the three-dimensional orthogonal lattice structure is also reactive (acoustic wave phase distortion) due to the interconnection of the perforations.

  8. Charmonium excited state spectrum in lattice QCD

    SciTech Connect

    Jozef Dudek; Robert Edwards; Nilmani Mathur; David Richards

    2008-02-01

    Working with a large basis of covariant derivative-based meson interpolating fields we demonstrate the feasibility of reliably extracting multiple excited states using a variational method. The study is performed on quenched anisotropic lattices with clover quarks at the charm mass. We demonstrate how a knowledge of the continuum limit of a lattice interpolating field can give additional spin-assignment information, even at a single lattice spacing, via the overlap factors of interpolating field and state. Excited state masses are systematically high with respect to quark potential model predictions and, where they exist, experimental states. We conclude that this is most likely a result of the quenched approximation.

  9. Heavy flavour phenomenology from lattice QCD

    SciTech Connect

    Gamiz, Elvira; /Fermilab

    2010-01-01

    Heavy quark quantities are useful for testing lattice techniques against well known experimental results, as well as for testing the StandardModel (SM), and searching for physics beyond the SM. I review the results of recent lattice calculations relevant for this program including those of B and D decay constants and semileptonic decay form factors, and neutral B mixing. The impact of future improvements of lattice results on the clarification of the origin of several disagreements between theory and experiment which are starting to show up are briefly discussed.

  10. Vibration of prestressed periodic lattice structures

    NASA Technical Reports Server (NTRS)

    Anderson, M. S.

    1981-01-01

    Equations are developed for vibration of general lattice structures that have repetitive geometry. The method of solution is an extension of a previous paper for buckling of similar structures. The theory is based on representing each member of the structure with the exact dynamic stiffness matrix and taking advantage of the repetitive geometry to obtain an eigenvalue problem involving the degrees-of-freedom at a single node in the lattice. Results are given for shell-and beam-like lattice structures and for rings stiffened with tension cables and a central mast. The variation of frequency with external loading and the effect of local member vibration on overall modes is shown.

  11. Entropic lattice Boltzmann model for compressible flows.

    PubMed

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

    2015-12-01

    We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets.

  12. A lattice model for data display

    NASA Technical Reports Server (NTRS)

    Hibbard, William L.; Dyer, Charles R.; Paul, Brian E.

    1994-01-01

    In order to develop a foundation for visualization, we develop lattice models for data objects and displays that focus on the fact that data objects are approximations to mathematical objects and real displays are approximations to ideal displays. These lattice models give us a way to quantize the information content of data and displays and to define conditions on the visualization mappings from data to displays. Mappings satisfy these conditions if and only if they are lattice isomorphisms. We show how to apply this result to scientific data and display models, and discuss how it might be applied to recursively defined data types appropriate for complex information processing.

  13. A lattice controller for telerobotic systems

    NASA Technical Reports Server (NTRS)

    Sliwa, Nancy Orlando; Soloway, Donald

    1987-01-01

    A model for a lattice control structure for telerobotic systems (Critter) has been developed and prototyped. The Critter hierarchical lattice structure, node potentiation, and weighted feedback are described, and the implementation of the Critter model on a VAX architecture is addressed with regard to node processes, lattice structure, node potentiation, and network activation. The implementation environment is considered and the Critter model attributes which are desirable in a telerobotic system are discussed. Future research directions on the use of this concept for telerobotic control are examined.

  14. Atomic Fermi gases in optical lattices

    SciTech Connect

    Modugno, G.; De Mirandes, E.; Ferlando, F.; Ott, H.; Roati, G.; Inguscio, M.

    2005-05-05

    We report on the first experiments with atomic Fermi gases in optical lattices. We have studied the properties of non interacting fermions and of an interacting boson-fermion mixture in a 1D lattice in presence of additional linear or harmonic potentials. These systems have allowed to study for the first time the fundamental quantum transport properties of a perfect crystal and to confirm the role of interactions in real crystals. We have found that the combination of Fermi gases and optical lattices can also have important applications, such as high-resolution force sensing.

  15. Continuum methods in lattice perturbation theory

    SciTech Connect

    Becher, Thomas G

    2002-11-15

    We show how methods of continuum perturbation theory can be used to simplify perturbative lattice calculations. We use the technique of asymptotic expansions to expand lattice loop integrals around the continuum limit. After the expansion, all nontrivial dependence on momenta and masses is encoded in continuum loop integrals and the only genuine lattice integrals left are tadpole integrals. Using integration-by-parts relations all of these can be expressed in terms of a small number of master integrals. Four master integrals are needed for bosonic one loop integrals, sixteen in QCD with Wilson or staggered fermions.

  16. Dynamical Regge calculus as lattice gravity

    NASA Astrophysics Data System (ADS)

    Hagura, Hiroyuki

    2001-03-01

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

  17. Tracking results using a standard cell lattice

    SciTech Connect

    Gelfand, N.M.

    1987-10-01

    This is a summary of results obtained by tracking a single particle through a lattice composed of a r.f. cavity and standard FODO cells. The lattice also includes two families of sextupoles for controlling the chromaticity. The parameters of the cells, i.e. their length and phase advance, closely resemble those of the Fermilab Main Ring or the Tevatron. We therefore have a model lattice which is similar to that of those accelerators but without the straight sections present in the actual machines. It is hoped that the simplified model used will exhibit the salient features of the actual accelerator but will be simpler to understand. 8 figs., 1 tab.

  18. Making the Cut: Lattice Kirigami Rules

    NASA Astrophysics Data System (ADS)

    Castle, Toen; Cho, Yigil; Gong, Xingting; Jung, Euiyeon; Sussman, Daniel M.; Yang, Shu; Kamien, Randall D.

    2014-12-01

    In this Letter we explore and develop a simple set of rules that apply to cutting, pasting, and folding honeycomb lattices. We consider origami-like structures that are extrinsically flat away from zero-dimensional sources of Gaussian curvature and one-dimensional sources of mean curvature, and our cutting and pasting rules maintain the intrinsic bond lengths on both the lattice and its dual lattice. We find that a small set of rules is allowed providing a framework for exploring and building kirigami—folding, cutting, and pasting the edges of paper.

  19. Influence of interface mixing on the magnetic properties of BCC Fe 0.82Ni 0.18/V (0 0 1) superlattices

    NASA Astrophysics Data System (ADS)

    Andersson, G.; Blixt, A. M.; Stanciu, V.; Skubic, B.; Holmström, E.; Nordblad, P.

    2003-12-01

    The magnetic properties of epitaxial BCC Fe 0.82Ni 0.18/V (0 0 1) superlattices grown at different substrate temperatures, with nominally 1.5 nm of each constituent, were investigated using longitudinal magneto-optic Kerr effect, SQUID magnetometry and magnetoresistance. The samples grown in the temperature range 100-175°C exhibited antiferromagnetic interlayer exchange coupling and up to 1.8% giant magnetoresistance, whereas the samples grown at higher temperatures, 200-400°C, were ferromagnetically coupled. The coupling, anisotropy, saturation magnetization and coercivity were found to depend strongly on the growth temperature. This observation was explained in terms of increasing interdiffusion between the magnetic and nonmagnetic layers with increasing temperature, with the support of self-consistent electronic structure calculations.

  20. Verification of ab-initio mixing enthalpy using thermodynamic simulation of phase equilibrium and the temperature dependences of the heat capacity of the bcc Fe- Cr alloys

    NASA Astrophysics Data System (ADS)

    Udovsky, A. L.; Vasilyev, D. A.

    2016-04-01

    The paper deals with application of physical-empirical models for the thermodynamic description of the bcc Fe-Cr alloys and phase equilibrium, as well as prediction of behavior of the temperature dependences of the specific heat of alloys. This approach allowed performing verification of ab-initio calculations results obtained by different authors for the mixing enthalpy at 0K which were used to assess the chemical part of the mixing enthalpy. Analysis of calculated phase diagram fragments and the temperature dependences of heat capacities for two alloy compositions and their comparison with experimental data, has allowed us to estimate the degree of reliability of various approximations used in ab-initio calculations, and thereby realize their verification for further practical use.

  1. Analysis of quantum spin models on hyperbolic lattices and Bethe lattice

    NASA Astrophysics Data System (ADS)

    Daniška, Michal; Gendiar, Andrej

    2016-04-01

    The quantum XY, Heisenberg, and transverse field Ising models on hyperbolic lattices are studied by means of the tensor product variational formulation algorithm. The lattices are constructed by tessellation of congruent polygons with coordination number equal to four. The calculated ground-state energies of the XY and Heisenberg models and the phase transition magnetic field of the Ising model on the series of lattices are used to estimate the corresponding quantities of the respective models on the Bethe lattice. The hyperbolic lattice geometry induces mean-field-like behavior of the models. The ambition to obtain results on the non-Euclidean lattice geometries has been motivated by theoretical studies of the anti-de Sitter/conformal field theory correspondence.

  2. Fractional Bloch oscillations in photonic lattices.

    PubMed

    Corrielli, Giacomo; Crespi, Andrea; Della Valle, Giuseppe; Longhi, Stefano; Osellame, Roberto

    2013-01-01

    Bloch oscillations, the oscillatory motion of a quantum particle in a periodic potential, are one of the most fascinating effects of coherent quantum transport. Originally studied in the context of electrons in crystals, Bloch oscillations manifest the wave nature of matter and are found in a wide variety of different physical systems. Here we report on the first experimental observation of fractional Bloch oscillations, using a photonic lattice as a model system of a two-particle extended Bose-Hubbard Hamiltonian. In our photonic simulator, the dynamics of two correlated particles hopping on a one-dimensional lattice is mapped into the motion of a single particle in a two-dimensional lattice with engineered defects and mimicked by light transport in a square waveguide lattice with a bent axis.

  3. Recent lattice QCD results on nucleon structure

    SciTech Connect

    Konstantinos Orginos

    2006-06-25

    I review recent developments in lattice calculations of nucleon structure. In particular, I cover the calculations of nucleon matrix elements related to generalized parton distribution functions, structure functions and form factors.

  4. Optical vortex array in spatially varying lattice

    NASA Astrophysics Data System (ADS)

    Kapoor, Amit; Kumar, Manish; Senthilkumaran, P.; Joseph, Joby

    2016-04-01

    We present an experimental method based on a modified multiple beam interference approach to generate an optical vortex array arranged in a spatially varying lattice. This method involves two steps which are: numerical synthesis of a consistent phase mask by using two-dimensional integrated phase gradient calculations and experimental implementation of produced phase mask by utilizing a phase only spatial light modulator in an optical 4f Fourier filtering setup. This method enables an independent variation of the orientation and period of the vortex lattice. As working examples, we provide the experimental demonstration of various spatially variant optical vortex lattices. We further confirm the existence of optical vortices by formation of fork fringes. Such lattices may find applications in size dependent trapping, sorting, manipulation and photonic crystals.

  5. Ballistic Transport in Graphene Antidot Lattices.

    PubMed

    Sandner, Andreas; Preis, Tobias; Schell, Christian; Giudici, Paula; Watanabe, Kenji; Taniguchi, Takashi; Weiss, Dieter; Eroms, Jonathan

    2015-12-01

    The bulk carrier mobility in graphene was shown to be enhanced in graphene-boron nitride heterostructures. However, nanopatterning graphene can add extra damage and drastically degrade the intrinsic properties by edge disorder. Here we show that graphene embedded into a heterostructure with hexagonal boron nitride (hBN) on both sides is protected during a nanopatterning step. In this way, we can prepare graphene-based antidot lattices where the high mobility is preserved. We report magnetotransport experiments in those antidot lattices with lattice periods down to 50 nm. We observe pronounced commensurability features stemming from ballistic orbits around one or several antidots. Due to the short lattice period in our samples, we can also explore the boundary between the classical and the quantum transport regime, as the Fermi wavelength of the electrons approaches the smallest length scale of the artificial potential. PMID:26598218

  6. Lattice engineering through nanoparticle-DNA frameworks.

    PubMed

    Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L; Li, Huilin; Gang, Oleg

    2016-06-01

    Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using the same particles can be assembled by introduction of the corresponding DNA polyhedral frames. This approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell. PMID:26901516

  7. Persistent superconductor currents in holographic lattices.

    PubMed

    Iizuka, Norihiro; Ishibashi, Akihiro; Maeda, Kengo

    2014-07-01

    We consider a persistent superconductor current along the direction with no translational symmetry in a holographic gravity model. Incorporating a lattice structure into the model, we numerically construct novel solutions of hairy charged stationary black branes with momentum or rotation along the latticed direction. The lattice structure prevents the horizon from rotating, and the total momentum is only carried by matter fields outside the black brane horizon. This is consistent with the black hole rigidity theorem, and it suggests that in dual field theory with lattices, superconductor currents are made up of "composite" fields, rather than "fractionalized" degrees of freedom. We also show that our solutions are consistent with the superfluid hydrodynamics. PMID:25032917

  8. Lattice engineering through nanoparticle-DNA frameworks.

    PubMed

    Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L; Li, Huilin; Gang, Oleg

    2016-06-01

    Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using the same particles can be assembled by introduction of the corresponding DNA polyhedral frames. This approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell.

  9. Lattice Waves, Spin Waves, and Neutron Scattering

    DOE R&D Accomplishments Database

    Brockhouse, Bertram N.

    1962-03-01

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

  10. Colloquium: Physics of optical lattice clocks

    SciTech Connect

    Derevianko, Andrei; Katori, Hidetoshi

    2011-04-01

    Recently invented and demonstrated optical lattice clocks hold great promise for improving the precision of modern time keeping. These clocks aim at the 10{sup -18} fractional accuracy, which translates into a clock that would neither lose nor gain a fraction of a second over an estimated age of the Universe. In these clocks, millions of atoms are trapped and interrogated simultaneously, dramatically improving clock stability. Here the principles of operation of these clocks are discussed and, in particular, a novel concept of magic trapping of atoms in optical lattices. Recently proposed microwave lattice clocks are also highlights and several applications that employ the optical lattice clocks as a platform for precision measurements and quantum information processing.

  11. Regge calculus models of closed lattice universes

    NASA Astrophysics Data System (ADS)

    Liu, Rex G.; Williams, Ruth M.

    2016-01-01

    This paper examines the behavior of closed "lattice universes" wherein masses are distributed in a regular lattice on the Cauchy surfaces of closed vacuum universes. Such universes are approximated using a form of Regge calculus originally developed by Collins and Williams to model closed Friedmann-Lemaître-Robertson-Walker universes. We consider two types of lattice universes, one where all masses are identical to each other and another where one mass gets perturbed in magnitude. In the unperturbed universe, we consider the possible arrangements of the masses in the Regge Cauchy surfaces and demonstrate that the model will only be stable if each mass lies within some spherical region of convergence. We also briefly discuss the existence of Regge models that are dual to the ones we have considered. We then model a perturbed lattice universe and demonstrate that the model's evolution is well behaved, with the expansion increasing in magnitude as the perturbation is increased.

  12. Lattice engineering through nanoparticle–DNA frameworks

    DOE PAGES

    Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L.; Li, Huilin; Gang, Oleg

    2016-02-22

    Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using themore » same particles can be assembled by introduction of the corresponding DNA polyhedral frames. As a result, this approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell.« less

  13. Camera placement in integer lattices (extended abstract)

    NASA Astrophysics Data System (ADS)

    Pocchiola, Michel; Kranakis, Evangelos

    1990-09-01

    Techniques for studying an art gallery problem (the camera placement problem) in the infinite lattice (L sup d) of d tuples of integers are considered. A lattice point A is visible from a camera C positioned at a vertex of (L sup d) if A does not equal C and if the line segment joining A and C crosses no other lattice vertex. By using a combination of probabilistic, combinatorial optimization and algorithmic techniques the position they must occupy in the lattice (L sup d) in the order to maximize their visibility can be determined in polynomial time, for any given number s less than or equal to (5 sup d) of cameras. This improves previous results for s less than or equal to (3 sup d).

  14. Recent lattice QCD results on nucleon structure

    SciTech Connect

    Konstantinos Orginos

    2006-07-01

    I review recent developments in lattice calculations of nucleon structure. In particular, I cover the calculations of nucleon matrix elements related to generalized parton distribution functions, structure functions and form factors.

  15. Lattice engineering through nanoparticle-DNA frameworks

    NASA Astrophysics Data System (ADS)

    Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L.; Li, Huilin; Gang, Oleg

    2016-06-01

    Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using the same particles can be assembled by introduction of the corresponding DNA polyhedral frames. This approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell.

  16. Minimizing nonadiabaticities in optical-lattice loading

    NASA Astrophysics Data System (ADS)

    Dolfi, Michele; Kantian, Adrian; Bauer, Bela; Troyer, Matthias

    2015-03-01

    In the quest to reach lower temperatures of ultracold gases in optical-lattice experiments, nonadiabaticities during lattice loading represent one of the limiting factors that prevent the same low temperatures being reached as in experiments without lattices. Simulating the loading of a bosonic quantum gas into a one-dimensional optical lattice with and without a trap, we find that the redistribution of atomic density inside a global confining potential is by far the dominant source of heating. Based on these results we propose adjusting the trapping potential during loading to minimize changes to the density distribution. Our simulations confirm that a very simple linear interpolation of the trapping potential during loading already significantly decreases the heating of a quantum gas, and we discuss how loading protocols minimizing density redistributions can be designed.

  17. A multivariate CAR model for mismatched lattices.

    PubMed

    Porter, Aaron T; Oleson, Jacob J

    2014-10-01

    In this paper, we develop a multivariate Gaussian conditional autoregressive model for use on mismatched lattices. Most current multivariate CAR models are designed for each multivariate outcome to utilize the same lattice structure. In many applications, a change of basis will allow different lattices to be utilized, but this is not always the case, because a change of basis is not always desirable or even possible. Our multivariate CAR model allows each outcome to have a different neighborhood structure which can utilize different lattices for each structure. The model is applied in two real data analysis. The first is a Bayesian learning example in mapping the 2006 Iowa Mumps epidemic, which demonstrates the importance of utilizing multiple channels of infection flow in mapping infectious diseases. The second is a multivariate analysis of poverty levels and educational attainment in the American Community Survey. PMID:25457598

  18. Random sequential adsorption on imprecise lattice.

    PubMed

    Privman, Vladimir; Yan, Han

    2016-06-28

    We report a surprising result, established by numerical simulations and analytical arguments for a one-dimensional lattice model of random sequential adsorption, that even an arbitrarily small imprecision in the lattice-site localization changes the convergence to jamming from fast, exponential, to slow, power-law, with, for some parameter values, a discontinuous jump in the jamming coverage value. This finding has implications for irreversible deposition on patterned substrates with pre-made landing sites for particle attachment. We also consider a general problem of the particle (depositing object) size not an exact multiple of the lattice spacing, and the lattice sites themselves imprecise, broadened into allowed-deposition intervals. Regions of exponential vs. power-law convergence to jamming are identified, and certain conclusions regarding the jamming coverage are argued for analytically and confirmed numerically. PMID:27369530

  19. Random sequential adsorption on imprecise lattice

    NASA Astrophysics Data System (ADS)

    Privman, Vladimir; Yan, Han

    2016-06-01

    We report a surprising result, established by numerical simulations and analytical arguments for a one-dimensional lattice model of random sequential adsorption, that even an arbitrarily small imprecision in the lattice-site localization changes the convergence to jamming from fast, exponential, to slow, power-law, with, for some parameter values, a discontinuous jump in the jamming coverage value. This finding has implications for irreversible deposition on patterned substrates with pre-made landing sites for particle attachment. We also consider a general problem of the particle (depositing object) size not an exact multiple of the lattice spacing, and the lattice sites themselves imprecise, broadened into allowed-deposition intervals. Regions of exponential vs. power-law convergence to jamming are identified, and certain conclusions regarding the jamming coverage are argued for analytically and confirmed numerically.

  20. Bloch oscillations in optical dissipative lattices.

    PubMed

    Efremidis, Nikolaos K; Christodoulides, Demetrios N

    2004-11-01

    We show that Bloch oscillations are possible in dissipative optical waveguide lattices with a linearly varying propagation constant. These oscillations occur in spite of the fact that the Bloch wave packet experiences coupling gain and (or) loss. Experimentally, this process can be observed in different settings, such as in laser arrays and lattices of semiconductor optical amplifiers. In addition, we demonstrate that these systems can suppress instabilities arising from preferential mode noise growth.

  1. Baryon operators and spectroscopy in lattice QCD

    SciTech Connect

    Subhasish Basak; Robert Edwards; Rudolf Fiebig; George Fleming; Urs Heller; Colin Morningstar; David Richards; Ikuro Sato; Stephen Wallace

    2001-10-01

    The construction of the operators and correlators required to determine the excited baryon spectrum is presented, with the aim of exploring the spatial and spin structure of the states while minimizing the number of propagator inversions. The method used to construct operators that transform irreducibly under the symmetries of the lattice is detailed, and the properties of example operators is studied using domain-wall fermion valence propagators computed on MILC asqtad dynamical lattices.

  2. Lattice QCD and the Jefferson Laboratory Program

    SciTech Connect

    Jozef Dudek, Robert Edwards, David Richards, Konstantinos Orginos

    2011-06-01

    Lattice gauge theory provides our only means of performing \\textit{ab initio} calculations in the non-perturbative regime. It has thus become an increasing important component of the Jefferson Laboratory physics program. In this paper, we describe the contributions of lattice QCD to our understanding of hadronic and nuclear physics, focusing on the structure of hadrons, the calculation of the spectrum and properties of resonances, and finally on deriving an understanding of the QCD origin of nuclear forces.

  3. Vague Congruences and Quotient Lattice Implication Algebras

    PubMed Central

    Qin, Xiaoyan; Xu, Yang

    2014-01-01

    The aim of this paper is to further develop the congruence theory on lattice implication algebras. Firstly, we introduce the notions of vague similarity relations based on vague relations and vague congruence relations. Secondly, the equivalent characterizations of vague congruence relations are investigated. Thirdly, the relation between the set of vague filters and the set of vague congruences is studied. Finally, we construct a new lattice implication algebra induced by a vague congruence, and the homomorphism theorem is given. PMID:25133207

  4. Current and lattice matched tandem solar cell

    DOEpatents

    Olson, Jerry M.

    1987-01-01

    A multijunction (cascade) tandem photovoltaic solar cell device is fabricated of a Ga.sub.x In.sub.1-x P (0.505.ltoreq.X.ltoreq.0.515) top cell semiconductor lattice matched to a GaAs bottom cell semiconductor at a low-resistance heterojunction, preferably a p+/n+ heterojunction between the cells. The top and bottom cells are both lattice matched and current matched for high efficiency solar radiation conversion to electrical energy.

  5. The optical potential on the lattice

    DOE PAGES

    Agadjanov, Dimitri; Doring, Michael; Mai, Maxim; MeiBner, Ulf -G.; Rusetsky, Akaki

    2016-06-08

    The extraction of hadron-hadron scattering parameters from lattice data by using the Luscher approach becomes increasingly complicated in the presence of inelastic channels. We propose a method for the direct extraction of the complex hadron-hadron optical potential on the lattice, which does not require the use of the multi-channel Luscher formalism. Furthermore, this method is applicable without modifications if some inelastic channels contain three or more particles.

  6. Solitons in PT-symmetric nonlinear lattices

    SciTech Connect

    Abdullaev, Fatkhulla Kh.; Konotop, Vladimir V.; Zezyulin, Dmitry A.; Kartashov, Yaroslav V.

    2011-04-15

    The existence of localized modes supported by the PT-symmetric nonlinear lattices is reported. The system considered reveals unusual properties: unlike other typical dissipative systems, it possesses families (branches) of solutions, which can be parametrized by the propagation constant; relatively narrow localized modes appear to be stable, even when the conservative nonlinear lattice potential is absent; and finally, the system supports stable multipole solutions.

  7. Lattice and Phase Diagram in QCD

    SciTech Connect

    Lombardo, Maria Paola

    2008-10-13

    Model calculations have produced a number of very interesting expectations for the QCD Phase Diagram, and the task of a lattice calculations is to put these studies on a quantitative grounds. I will give an overview of the current status of the lattice analysis of the QCD phase diagram, from the quantitative results of mature calculations at zero and small baryochemical potential, to the exploratory studies of the colder, denser phase.

  8. Building the RHIC tracking lattice model

    SciTech Connect

    Luo, Y.; Fischer, W.; Tepikian, S.

    2010-01-27

    In this note we outline the procedure to build a realistic lattice model for the RHIC beam-beam tracking simulation. We will install multipole field errors in the arc main dipoles, arc main quadrupols and interaction region magnets (DX, D0, and triplets) and introduce a residual closed orbit, tune ripples, and physical apertures in the tracking lattice model. Nonlinearities such as local IR multipoles, second order chromaticies and third order resonance driving terms are also corrected before tracking.

  9. Moebius inversion formula and inverting lattice sums

    NASA Astrophysics Data System (ADS)

    Millane, Rick P.

    2000-11-01

    The Mobius inversion formula is an interesting theorem from number theory that has application to a number inverse problems, particularly lattice problems. Specific inverse problems, however, often require related Mobius inversion formulae that can be derived from the fundamental formula. Derivation of such formulae is not easy for the non- specialist, however. Examples of the kinds of inversion formulae that can be derived and their application to inverse lattice problems are described.

  10. Some Poisson structures and Lax equations associated with the Toeplitz lattice and the Schur lattice

    NASA Astrophysics Data System (ADS)

    Lemarie, Caroline

    2016-01-01

    The Toeplitz lattice is a Hamiltonian system whose Poisson structure is known. In this paper, we unveil the origins of this Poisson structure and derive from it the associated Lax equations for this lattice. We first construct a Poisson subvariety H n of GL n (C), which we view as a real or complex Poisson-Lie group whose Poisson structure comes from a quadratic R-bracket on gl n (C) for a fixed R-matrix. The existence of Hamiltonians, associated to the Toeplitz lattice for the Poisson structure on H n , combined with the properties of the quadratic R-bracket allow us to give explicit formulas for the Lax equation. Then we derive from it the integrability in the sense of Liouville of the Toeplitz lattice. When we view the lattice as being defined over R, we can construct a Poisson subvariety H n τ of U n which is itself a Poisson-Dirac subvariety of GL n R (C). We then construct a Hamiltonian for the Poisson structure induced on H n τ , corresponding to another system which derives from the Toeplitz lattice the modified Schur lattice. Thanks to the properties of Poisson-Dirac subvarieties, we give an explicit Lax equation for the new system and derive from it a Lax equation for the Schur lattice. We also deduce the integrability in the sense of Liouville of the modified Schur lattice.

  11. Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice.

    PubMed

    Aoyama, Kazushi; Kawamura, Hikaru

    2016-06-24

    Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2,1/2,1/2) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed. PMID:27391746

  12. The Beauty of Lattice Perturbation Theory: the Role of Lattice Perturbation Theory in B Physics

    NASA Astrophysics Data System (ADS)

    Monahan, C. J.

    2012-12-01

    As new experimental data arrive from the LHC the prospect of indirectly detecting new physics through precision tests of the Standard Model grows more exciting. Precise experimental and theoretical inputs are required to test the unitarity of the CKM matrix and to search for new physics effects in rare decays. Lattice QCD calculations of non-perturbative inputs have reached a precision at the level of a few percent; in many cases aided by the use of lattice perturbation theory. This review examines the role of lattice perturbation theory in B physics calculations on the lattice in the context of two questions: how is lattice perturbation theory used in the different heavy quark formalisms implemented by the major lattice collaborations? And what role does lattice perturbation theory play in determinations of non-perturbative contributions to the physical processes at the heart of the search for new physics? Framing and addressing these questions reveals that lattice perturbation theory is a tool with a spectrum of applications in lattice B physics.

  13. Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice

    NASA Astrophysics Data System (ADS)

    Aoyama, Kazushi; Kawamura, Hikaru

    2016-06-01

    Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2 ,1/2 ,1/2 ) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed.

  14. Topological phases: An expedition off lattice

    SciTech Connect

    Freedman, Michael H.; Gamper, Lukas; Gils, Charlotte; Isakov, Sergei V.; Trebst, Simon; Troyer, Matthias

    2011-08-15

    Highlights: > Models of topological phases where the lattice topology is a dynamical variable. > We discuss off-lattice hazards that destroy topological protection. > The Cheeger constant yields upper bound to the energy of excited states. > Baby universes meet condensed matter physics. > We study the graph Laplacian of loop gases and string nets on fluctuating lattices. - Abstract: Motivated by the goal to give the simplest possible microscopic foundation for a broad class of topological phases, we study quantum mechanical lattice models where the topology of the lattice is one of the dynamical variables. However, a fluctuating geometry can remove the separation between the system size and the range of local interactions, which is important for topological protection and ultimately the stability of a topological phase. In particular, it can open the door to a pathology, which has been studied in the context of quantum gravity and goes by the name of 'baby universe', here we discuss three distinct approaches to suppressing these pathological fluctuations. We complement this discussion by applying Cheeger's theory relating the geometry of manifolds to their vibrational modes to study the spectra of Hamiltonians. In particular, we present a detailed study of the statistical properties of loop gas and string net models on fluctuating lattices, both analytically and numerically.

  15. Lattice calculation of nonleptonic charm decays

    SciTech Connect

    Simone, J.N.

    1991-11-01

    The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G{sub f} in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D {yields} K{pi}, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin {1/2} channel to which the weak annihilation process contributes exclusively. Findings from the lattice calculation are compared to results from the continuum vacuum saturation approximation and amplitudes are examined within the framework of the 1/N expansion. Factorization and the vacuum saturation approximation are tested for lattice amplitudes by comparing amplitudes extracted from lattice four-point functions with the same amplitude extracted from products of two-point and three-point lattice correlation functions arising out of factorization and vacuum saturation.

  16. Computational study of the generation of crystal defects in a bcc metal target irradiated by short laser pulses

    NASA Astrophysics Data System (ADS)

    Lin, Zhibin; Johnson, Robert A.; Zhigilei, Leonid V.

    2008-06-01

    The generation of crystal defects in a Cr target irradiated by a short, 200 fs, laser pulse is investigated in computer simulations performed with a computational model that combines the classical molecular dynamics method with a continuum description of the laser excitation of conduction band electrons, electron-phonon coupling, and electron heat conduction. Interatomic interactions are described by the embedded atom method (EAM) potential with a parametrization designed for Cr. The potential is tested by comparing the properties of the EAM Cr material with experimental data and predictions of density functional theory calculations. The simulations are performed at laser fluences close to the threshold for surface melting. Fast temperature variation and strong thermoelastic stresses produced by the laser pulse are causing surface melting and epitaxial resolidification, transient appearance of a high density of stacking faults along the {110} planes, and generation of a large number of point defects (vacancies and self-interstitials). The stacking faults appear as a result of internal shifts in the crystal undergoing a rapid uniaxial expansion in the direction normal to the irradiated surface. The stacking faults are unstable and disappear shortly after the laser-induced tensile stress wave leaves the surface region of the target. Thermally activated generation of vacancy-interstitial pairs during the initial temperature spike and quick escape of highly mobile self-interstitials to the melting front or the free surface of the target, along with the formation of vacancies at the solid-liquid interface during the fast resolidification process, result in a high density of vacancies, on the order of 10-3 per lattice site, created in the surface region of the target. The strong supersaturation of vacancies can be related to the incubation effect in multipulse laser ablation/damage and should play an important role in mixing/alloying of multicomponent or composite

  17. Symmetry of semi-reduced lattices.

    PubMed

    Stróż, Kazimierz

    2015-05-01

    The main result of this work is extension of the famous characterization of Bravais lattices according to their metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced, nearly Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions (s.r.d.'s). While the `geometric' operations in Bravais lattices map the basis vectors into themselves, the `arithmetic' operators in s.r.d. transform the basis vectors into cell vectors (basis vectors, face or space diagonals) and are represented by matrices from the set {\\bb V} of all 960 matrices with the determinant ±1 and elements {0, ±1} of the matrix powers. A lattice is in s.r.d. if the moduli of off-diagonal elements in both the metric tensors M and M(-1) are smaller than corresponding diagonal elements sharing the same column or row. Such lattices are split into 379 s.r.d. types relative to the arithmetic holohedries. Metrical criteria for each type do not need to be explicitly given but may be modelled as linear derivatives {\\bb M}(p,q,r), where {\\bb M} denotes the set of 39 highest-symmetry metric tensors, and p,q,r describe changes of appropriate interplanar distances. A sole filtering of {\\bb V} according to an experimental s.r.d. metric and subsequent geometric interpretation of the filtered matrices lead to mathematically stable and rich information on the Bravais-lattice symmetry and deviations from the exact symmetry. The emphasis on the crystallographic features of lattices was obtained by shifting the focus (i) from analysis of a lattice metric to analysis of symmetry matrices [Himes & Mighell (1987). Acta Cryst. A43, 375-384], (ii) from the isometric approach and invariant subspaces to the orthogonality concept {some ideas in Le Page [J. Appl. Cryst. (1982), 15, 255-259]} and splitting indices [Stróż (2011). Acta Cryst. A67, 421-429] and (iii) from fixed cell transformations to transformations

  18. The Spectrum and Laplacian Spectrum of the Dice Lattice

    NASA Astrophysics Data System (ADS)

    Li, Shuli; Yan, Weigen; Tian, Tao

    2016-07-01

    The dice lattice is the dual lattice of kagomé lattice. Many physical properties on the dice lattice have been studied by physicists, such as Ising model, Glassy dynamics of Josephson arrays, and Lattice Green's function. In this paper, we derive the spectrum and Laplacian spectrum of the dice lattice with toroidal boundary condition. In addition, we apply our results to obtain the formulae of the number of spanning trees, the Kirchhoff index, and the energy of the dice lattice with toroidal boundary condition.

  19. Quantum magnetism on kagome lattice

    NASA Astrophysics Data System (ADS)

    Hao, Zhihao

    The spin 1/2 Heisenberg antiferromagnet on kagome (a planar lattice of corner sharing triangles) is one of the most celebrated models of a strongly correlated system. Despite intensive studies, the physics of its ground state and excitations remains unsettled. Recently, researchers successfully synthesized and characterized several new materials described by this model. It is hoped that the longstanding problem can be finally resolved through combined efforts of experimentalists, material scientists and theorists. In this thesis, we present a physical picture of the low energy physics of kagome. We demonstrate that there are N/3 fermionic particles on a kagome of N sites. The motion of these particles is strongly constrained. They are bound into small bosonic states by strong pair-wise attractions. The "antiparticle" also exists and a particle-antiparticle pair can be created at energy cost 0.218J. Low energy spin 1 excitations correspond to breaking a bound state into two free particles at energy cost 0.06J. This is the physical mechanism of the kagome spin gap. Our physical picture finds several applications. The dynamical structure factor of pair-breaking processes on kagome is computed. We assume the bound states are independent thanks to their small sizes. The result agrees well with the recent inelastic neutron scattering measurement conducted on herbertsmithite, a kagome antiferromagnet. In the second application, we study the effect of Dzyaloshinskii-Moriya (DM) interaction. DM interaction is important for low energy physics on kagome since the ground state of the dominate exchange interaction is highly degenerated. Through analytical and numerical arguments, it is determined that the vacuum become unstable to creation of particle-antiparticle pairs at critical strength D of DM interaction on the sawtooth chain, a chain of corner sharing triangles. We speculate that the mechanism is behind the numerically observed quantum phase transition at finite D on

  20. 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…

  1. Ultracold Quantum Gases in Hexagonal Optical Lattices

    NASA Astrophysics Data System (ADS)

    Sengstock, Klaus

    2010-03-01

    Hexagonal structures occur in a vast variety of systems, ranging from honeycombs of bees in life sciences to carbon nanotubes in material sciences. The latter, in particular its unfolded two-dimensional layer -- Graphene -- has rapidly grown to one of the most discussed topics in condensed-matter physics. Not only does it show proximity to various carbon-based materials but also exceptional properties owing to its unusual energy spectrum. In quantum optics, ultracold quantum gases confined in periodic light fields have shown to be very general and versatile instruments to mimic solid state systems. However, so far nearly all experiments were performed in cubic lattice geometries only. Here we report on the first experimental realization of ultracold quantum gases in a state-dependent, two-dimensional, Graphene-like optical lattice with hexagonal symmetry. The lattice is realized via a spin-dependent optical lattice structure with alternating σ^+ and σ^- -sites and thus constitutes a so called `magnetic'-lattice with `antiferromagnetic'-structure. Atoms with different spin orientation can be loaded to specific lattice sites or -- depending on the parameters -- to the whole lattice. As a consequence e.g. superpositions of a superfluid spin component with a different spin component in the Mott-insulating phase can be realized as well as spin-dependent transport properties, disorder etc. After preparing an antiferromagnetically ordered state we e.g. measure sustainable changes of the transport properties of the atoms. This manifests in a significant reduction of the tunneling as compared to a single-component system. We attribute this observation to a partial tunneling blockade for one spin component induced by population in another spin component localized at alternating lattice sites. Within a Gutzwiller-Ansatz we calculate the phase diagrams for the mixed spin-states and find very good agreement with our experimental results. Moreover, by state-resolved recording

  2. Lattice-Induced Frequency Shifts in Sr Optical Lattice Clocks at the 10{sup -17} Level

    SciTech Connect

    Westergaard, P. G.; Lodewyck, J.; Lecallier, A.; Millo, J.; Lemonde, P.; Lorini, L.; Burt, E. A.; Zawada, M.

    2011-05-27

    We present a comprehensive study of the frequency shifts associated with the lattice potential in a Sr lattice clock by comparing two such clocks with a frequency stability reaching 5x10{sup -17} after a 1 h integration time. We put the first experimental upper bound on the multipolar M1 and E2 interactions, significantly smaller than the recently predicted theoretical upper limit, and give a 30-fold improved upper limit on the effect of hyperpolarizability. Finally, we report on the first observation of the vector and tensor shifts in a Sr lattice clock. Combining these measurements, we show that all known lattice related perturbations will not affect the clock accuracy down to the 10{sup -17} level, even for lattices as deep as 150 recoil energies.

  3. Vacancy-Assisted Diffusion in a Honeycomb Lattice and in a Diamond Lattice

    NASA Astrophysics Data System (ADS)

    Suzuki, Yohichi; Kitahara, Kazuo; Fujitani, Youhei; Kinouchi, Sumie

    2002-12-01

    Vacancy-assisted diffusion in a crystalline solid can be modeled by means of many particles jumping stochastically to their respective nearest-neighbor lattice-sites with double occupancy forbidden. The diffusion coefficient of a tagged particle, defined in terms of its mean square displacement, depends not only on the transition rate but also on the particle concentration. Nakazato and Kitahara [Prog. Theor. Phys. 64 (1980) 2261] devised a projection operator method to calculate its approximate expression interpolating between the low- and high-concentration limits for a square lattice in any dimension. In this paper, we apply their method to a honeycomb lattice and a diamond lattice, in each of which a set of the nearest-neighbor vectors depends on a site from which they originate. Compared with simulation results, our explicit expression is found to give a good interpolation in each lattice unless the host particles migrate more slowly than the tagged particle.

  4. Topological phases of shaken quantum Ising lattices

    NASA Astrophysics Data System (ADS)

    Fernández-Lorenzo, Samuel; José García-Ripoll, Juan; Porras, Diego

    2016-02-01

    The quantum compass model consists of a two-dimensional square spin lattice where the orientation of the spin-spin interactions depends on the spatial direction of the bonds. It has remarkable symmetry properties and the ground state shows topological degeneracy. The implementation of the quantum compass model in quantum simulation setups like ultracold atoms and trapped ions is far from trivial, since spin interactions in those systems typically are independent of the spatial direction. Ising spin interactions, on the contrary, can be induced and controlled in atomic setups with state-of-the art experimental techniques. In this work, we show how the quantum compass model on a rectangular lattice can be simulated by the use of the photon-assisted tunneling induced by periodic drivings on a quantum Ising spin model. We describe a procedure to adiabatically prepare one of the doubly degenerate ground states of this model by adiabatically ramping down a transverse magnetic field, with surprising differences depending on the parity of the lattice size. Exact diagonalizations confirm the validity of this approach for small lattices. Specific implementations of this scheme are presented with ultracold atoms in optical lattices in the Mott insulator regime, as well as with Rydberg atoms.

  5. Incommensurate lattice modulations in Potassium Vanadate

    NASA Astrophysics Data System (ADS)

    Chakoumakos, Bryan; Banerjee, Arnab; Mark, Lumsden; Cao, Huibo; Kim, Jong-Woo; Hoffman, Christina; Wang, Xiaoping

    Potassium Vanadate (K2V3O8) is an S = 1/2 2D square lattice antiferromagnet that shows spin reorientation indicating a strong coupling between the magnetism and its dielectric properties with a promise of rich physics that promises multiferroicity. These tangible physical properties are strongly tied through a spin-lattice coupling to the underlying lattice and superlattice behavior. It has a superlattice (SL) onsetting below Tc = 115 K with an approximate [3 x 3 x 2] modulation. Here we present our recent experiments at TOPAZ beamline at SNS which for the first time proves conclusively that the lattice modulations are incommensurate, with an in-plane Q of 0.315. We will also show our attempts to refine the data using JANA which requires a redefinition of the lattice, as well as the temperature and Q dependence of the superlattice modulation measured using neutrons at HFIR and synchrotron x-rays at APS. Our results are not only relevant for the ongoing search of multifunctional behavior in K2V3O8 but also generally for the superlattice modulations observed in a large family of fresnoites. Work performed at ORNL and ANL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.

  6. Full CKM matrix with lattice QCD

    SciTech Connect

    Okamoto, Masataka; /Fermilab

    2004-12-01

    The authors show that it is now possible to fully determine the CKM matrix, for the first time, using lattice QCD. |V{sub cd}|, |V{sub cs}|, |V{sub ub}|, |V{sub cb}| and |V{sub us}| are, respectively, directly determined with the lattice results for form factors of semileptonic D {yields} {pi}lv, D {yields} Klv, B {yields} {pi}lv, B {yields} Dlv and K {yields} {pi}lv decays. The error from the quenched approximation is removed by using the MILC unquenced lattice gauge configurations, where the effect of u, d and s quarks is included. The error from the ''chiral'' extrapolation (m{sub l} {yields} m{sub ud}) is greatly reduced by using improved staggered quarks. The accuracy is comparable to that of the Particle Data Group averages. In addition, |V{sub ud}|, |V{sub ts}|, |V{sub ts}| and |V{sub td}| are determined by using unitarity of the CKM matrix and the experimental result for sin (2{beta}). In this way, they obtain all 9 CKM matrix elements, where the only theoretical input is lattice QCD. They also obtain all the Wolfenstein parameters, for the first time, using lattice QCD.

  7. Vortex lattices in theory and practice

    SciTech Connect

    Capmbell, Laurence J.

    1988-01-01

    The formal simplicity of ideal point vortex systems in two dimensions has long attracted interest in both their exact solutions and in their capacity to simulate physical processes. Attention here is focused on infinite, two-fold periodic vortex arrays, including an expression for the energy density of an arbitrary vortex lattice (i.e., an arbitrary number of vortices with arbitrary strengths in a unit cell parallelogram of arbitrary shape). For the case of two vortices per unit cell, the morphology of stable lattices can be described completely. A non-trivial physical realization of such lattices is a rotating mixture of /sup 3/He and /sup 4/He at temperatures so low that both isotopic components are superfluid. The structure of the expected lattices is quite different from the usual triangular structure. Magnetic flux lines in high-temperature superconductors show a one-parameter family of degenerate ground state of the lattice due to the anisotropy of the vortex--vortex interaction. A final topic, closely related to Josephson-junction arrays, is the case of vortices confined to a grid. That is, the vortices interact pair-wise in the usual manner but are constrained to occupy only locations on an independent periodic grid. By using vortex relaxation methods in the continuum and then imposing the grid it is possible to find low-lying states extremely rapidly compared to previous Monte Carlo calculations. 11 refs., 8 figs.

  8. Lattice-induced transparency in planar metamaterials

    NASA Astrophysics Data System (ADS)

    Manjappa, Manukumara; Srivastava, Yogesh Kumar; Singh, Ranjan

    2016-10-01

    Lattice modes are intrinsic to periodic structures and they can be easily tuned and controlled by changing the lattice constant of the structural array. Previous studies have revealed the excitation of sharp absorption resonances due to lattice mode coupling with the plasmonic resonances. Here, we report an experimental observation of a lattice-induced transparency (LIT) by coupling the first-order lattice mode (FOLM) to the structural resonance of a terahertz asymmetric split ring resonator. The observed sharp transparency is a result of the destructive interference between the bright mode and the FOLM assisted dark mode. As the FOLM is swept across the metamaterial resonance, the transparency band undergoes a large change in its bandwidth and resonance position. We propose a three-oscillator model to explain the underlying coupling mechanism in LIT system that shows good agreement with the observed results. Besides controlling the transparency behavior, LIT also shows a huge enhancement in its Q factor and exhibits a high group delay of 28 ps with an enhanced group index of 4.5 ×104 , which could be pivotal in ultrasensitive sensing and slow-light device applications.

  9. Lattice Landau Gauge via Stereographic Projection

    NASA Astrophysics Data System (ADS)

    von Smekal, L.; Mehta, D.; Sternbeck, A.

    alexander.jorkowski@student.adelaide.edu.au, dhagash.mehta@adelaide.edu.au, andre.sternbeck@adelaide.edu.au The complete cancellation of Gribov copies and the Neuberger 0/0 problem of lattice BRST can be avoided in modified lattice Landau gauge. In compact U(1), where the problem is a lattice artifact, there remain to be Gribov copies but their number is exponentially reduced. Moreover, there is no cancellation of copies there as the sign of the Faddeev-Popov determinant is posi- tive. Applied to the maximal Abelian subgroup this avoids the perfect cancellation amongst the remaining Gribov copies for SU(N) also. In addition, based on a definition of gauge fields on the lattice as stereographically-projected link variables, it provides a framework for gauge fixed Monte-Carlo simulations. This will include all Gribov copies in the spirit of BRST. Their average is not zero, as demonstrated explicitly in simple models. This might resolve present discrepancies between gauge-fixed lattice and continuum studies of QCD Green’s functions.

  10. Excited state baryon spectroscopy from lattice QCD

    DOE PAGES

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

    2011-10-31

    Here, we present a calculation of the Nucleon and Delta excited state spectrum on dynamical anisotropic clover lattices. A method for operator construction is introduced that allows for the reliable identification of the continuum spins of baryon states, overcoming the reduced symmetry of the cubic lattice. Using this method, we are able to determine a spectrum of single-particle states for spins up to and including $J = 7/2$, of both parities, the first time this has been achieved in a lattice calculation. We find a spectrum of states identifiable as admixtures of $SU(6) Ⓧ O(3)$ representations and a counting ofmore » levels that is consistent with the non-relativistic $qqq$ constituent quark model. This dense spectrum is incompatible with quark-diquark model solutions to the "missing resonance problem" and shows no signs of parity doubling of states.« less

  11. Twisted complex superfluids in optical lattices.

    PubMed

    Jürgensen, Ole; Sengstock, Klaus; Lühmann, Dirk-Sören

    2015-09-08

    We show that correlated pair tunneling drives a phase transition to a twisted superfluid with a complex order parameter. This unconventional superfluid phase spontaneously breaks the time-reversal symmetry and is characterized by a twisting of the complex phase angle between adjacent lattice sites. We discuss the entire phase diagram of the extended Bose-Hubbard model for a honeycomb optical lattice showing a multitude of quantum phases including twisted superfluids, pair superfluids, supersolids and twisted supersolids. Furthermore, we show that the nearest-neighbor interactions lead to a spontaneous breaking of the inversion symmetry of the lattice and give rise to dimerized density-wave insulators, where particles are delocalized on dimers. For two components, we find twisted superfluid phases with strong correlations between the species already for surprisingly small pair-tunneling amplitudes. Interestingly, this ground state shows an infinite degeneracy ranging continuously from a supersolid to a twisted superfluid.

  12. Twisted complex superfluids in optical lattices

    PubMed Central

    Jürgensen, Ole; Sengstock, Klaus; Lühmann, Dirk-Sören

    2015-01-01

    We show that correlated pair tunneling drives a phase transition to a twisted superfluid with a complex order parameter. This unconventional superfluid phase spontaneously breaks the time-reversal symmetry and is characterized by a twisting of the complex phase angle between adjacent lattice sites. We discuss the entire phase diagram of the extended Bose—Hubbard model for a honeycomb optical lattice showing a multitude of quantum phases including twisted superfluids, pair superfluids, supersolids and twisted supersolids. Furthermore, we show that the nearest-neighbor interactions lead to a spontaneous breaking of the inversion symmetry of the lattice and give rise to dimerized density-wave insulators, where particles are delocalized on dimers. For two components, we find twisted superfluid phases with strong correlations between the species already for surprisingly small pair-tunneling amplitudes. Interestingly, this ground state shows an infinite degeneracy ranging continuously from a supersolid to a twisted superfluid. PMID:26345721

  13. Organic topological insulators in organometallic lattices.

    PubMed

    Wang, Z F; Liu, Zheng; Liu, Feng

    2013-01-01

    Topological insulators are a recently discovered class of materials having insulating bulk electronic states but conducting boundary states distinguished by nontrivial topology. So far, several generations of topological insulators have been theoretically predicted and experimentally confirmed, all based on inorganic materials. Here, based on first-principles calculations, we predict a family of two-dimensional organic topological insulators made of organometallic lattices. Designed by assembling molecular building blocks of triphenyl-metal compounds with strong spin-orbit coupling into a hexagonal lattice, this new classes of organic topological insulators are shown to exhibit nontrivial topological edge states that are robust against significant lattice strain. We envision that organic topological insulators will greatly broaden the scientific and technological impact of topological insulators.

  14. Arbitrary lattice symmetries via block copolymer nanomeshes

    PubMed Central

    Majewski, Pawel W.; Rahman, Atikur; Black, Charles T.; Yager, Kevin G.

    2015-01-01

    Self-assembly of block copolymers is a powerful motif for spontaneously forming well-defined nanostructures over macroscopic areas. Yet, the inherent energy minimization criteria of self-assembly give rise to a limited library of structures; diblock copolymers naturally form spheres on a cubic lattice, hexagonally packed cylinders and alternating lamellae. Here, we demonstrate multicomponent nanomeshes with any desired lattice symmetry. We exploit photothermal annealing to rapidly order and align block copolymer phases over macroscopic areas, combined with conversion of the self-assembled organic phase into inorganic replicas. Repeated photothermal processing independently aligns successive layers, providing full control of the size, symmetry and composition of the nanoscale unit cell. We construct a variety of symmetries, most of which are not natively formed by block copolymers, including squares, rhombuses, rectangles and triangles. In fact, we demonstrate all possible two-dimensional Bravais lattices. Finally, we elucidate the influence of nanostructure on the electrical and optical properties of nanomeshes. PMID:26100566

  15. Exploring Three Nucleon Forces in Lattice QCD

    SciTech Connect

    Doi, Takumi

    2011-10-21

    We study the three nucleon force in N{sub f} = 2 dynamical clover fermion lattice QCD, utilizing the Nambu-Bethe-Salpeter wave function of the three nucleon system. Since parity-odd two nucleon potentials are not available in lattice QCD at this moment, we develop a new formulation to extract the genuine three nucleon force which requires only the information of parity-even two nucleon potentials. In order to handle the extremely expensive calculation cost, we consider a specific three-dimensional coordinate configuration for the three nucleons. We find that the linear setup is advantageous, where nucleons are aligned linearly with equal spacings. The lattice calculation is performed with 16{sup 3}x32 configurations at {beta} = 1.95, m{sub {pi}} = 1.13 GeV generated by CP-PACS Collaboration, and the result of the three nucleon force in triton channel is presented.

  16. Honeycomb optical lattices with harmonic confinement

    SciTech Connect

    Block, J. Kusk; Nygaard, N.

    2010-05-15

    We consider the fate of the Dirac points in the spectrum of a honeycomb optical lattice in the presence of a harmonic confining potential. By numerically solving the tight binding model, we calculate the density of states and find that the energy dependence can be understood from analytical arguments. In addition, we show that the density of states of the harmonically trapped lattice system can be understood by application of a local density approximation based on the density of states in the homogeneous lattice. The Dirac points are found to survive locally in the trap as evidenced by the local density of states. Furthermore, they give rise to a distinct spatial profile of a noninteracting Fermi gas.

  17. Excited state baryon spectroscopy from lattice QCD

    SciTech Connect

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

    2011-10-01

    We present a calculation of the Nucleon and Delta excited state spectra 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) x O(3) representations and a counting of levels that is consistent with the nonrelativistic 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.

  18. 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.

  19. CHARMONIUM EXCITED STATES FROM LATTICE QCD

    SciTech Connect

    Jozef Dudek; Robert Edwards; Nilmani Mathur; David Richards

    2007-11-20

    We apply the variational method with a large basis of interpolating operators to demonstrate the feasibility of extracting multiple excited states in charmonium from lattice QCD. The calculation is performed in the quenched approximation to QCD, using the clover fermion action on an anisotropic lattice. A crucial element of our approach is a knowledge of the continuum limit of the interpolating operators, providing important additional information on the spin assignment of the states, even at a single value of the lattice spacing. Though we find excited-state masses that are systematically high with respect to the quark potential model, and the experimental masses where known, we attribute this as most likely an artifact of the quenched approximation.

  20. Maximum independent set on diluted triangular lattices

    NASA Astrophysics Data System (ADS)

    Fay, C. W., IV; Liu, J. W.; Duxbury, P. M.

    2006-05-01

    Core percolation and maximum independent set on random graphs have recently been characterized using the methods of statistical physics. Here we present a statistical physics study of these problems on bond diluted triangular lattices. Core percolation critical behavior is found to be consistent with the standard percolation values, though there are strong finite size effects. A transfer matrix method is developed and applied to find accurate values of the density and degeneracy of the maximum independent set on lattices of limited width but large length. An extrapolation of these results to the infinite lattice limit yields high precision results, which are tabulated. These results are compared to results found using both vertex based and edge based local probability recursion algorithms, which have proven useful in the analysis of hard computational problems, such as the satisfiability problem.

  1. Modeling quasi-lattice with octagonal symmetry

    SciTech Connect

    Girzhon, V. V.; Smolyakov, O. V.; Zakharenko, M. I.

    2014-11-15

    We prove the possibility to use the method of modeling of a quasi-lattice with octagonal symmetry similar to that proposed earlier for the decagonal quasicrystal. The method is based on the multiplication of the groups of basis sites according to specified rules. This model is shown to be equivalent to the method of the periodic lattice projection, but is simpler because it considers merely two-dimensional site groups. The application of the proposed modeling procedure to the reciprocal lattice of octagonal quasicrystals shows a fairly good matching with the electron diffraction pattern. Similarly to the decagonal quasicrystals, the possibility of three-index labeling of the diffraction reflections is exhibited in this case. Moreover, the ascertained ratio of indices provides information on the intensity of diffraction reflections.

  2. Lattice Boltzmann model for numerical relativity.

    PubMed

    Ilseven, E; Mendoza, M

    2016-02-01

    In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems. PMID:26986435

  3. Lattice dynamics in Bosonic 7 Li

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  4. Mechanical Weyl Modes in Topological Maxwell Lattices.

    PubMed

    Rocklin, D Zeb; Chen, Bryan Gin-Ge; Falk, Martin; Vitelli, Vincenzo; Lubensky, T C

    2016-04-01

    We show that two-dimensional mechanical lattices can generically display topologically protected bulk zero-energy phonon modes at isolated points in the Brillouin zone, analogs of massless fermion modes of Weyl semimetals. We focus on deformed square lattices as the simplest Maxwell lattices, characterized by equal numbers of constraints and degrees of freedom, with this property. The Weyl points appear at the origin of the Brillouin zone along directions with vanishing sound speed and move away to the zone edge (or return to the origin) where they annihilate. Our results suggest a design strategy for topological metamaterials with bulk low-frequency acoustic modes and elastic instabilities at a particular, tunable finite wave vector. PMID:27081989

  5. 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.

  6. 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.

  7. Spectroscopy of charmed baryons from lattice QCD

    SciTech Connect

    Padmanath, M.; Edwards, Robert G.; Mathur, Nilmani; Peardon, Michael

    2015-01-01

    We present the ground and excited state spectra of singly, doubly and triply charmed baryons by using dynamical lattice QCD. A large set of baryonic operators that respect the symmetries of the lattice and are obtained after subduction from their continuum analogues are utilized. Using novel computational techniques correlation functions of these operators are generated and the variational method is exploited to extract excited states. The lattice spectra that we obtain have baryonic states with well-defined total spins up to 7/2 and the low lying states remarkably resemble the expectations of quantum numbers from SU(6) x O(3) symmetry. Various energy splittings between the extracted states, including splittings due to hyperfine as well as spin-orbit coupling, are considered and those are also compared against similar energy splittings at other quark masses.

  8. Lattice Boltzmann model for numerical relativity.

    PubMed

    Ilseven, E; Mendoza, M

    2016-02-01

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

  9. Pattern Recognition of Adsorbing HP Lattice Proteins

    NASA Astrophysics Data System (ADS)

    Wilson, Matthew S.; Shi, Guangjie; Wüst, Thomas; Landau, David P.; Schmid, Friederike

    2015-03-01

    Protein adsorption is relevant in fields ranging from medicine to industry, and the qualitative behavior exhibited by course-grained models could shed insight for further research in such fields. Our study on the selective adsorption of lattice proteins utilizes the Wang-Landau algorithm to simulate the Hydrophobic-Polar (H-P) model with an efficient set of Monte Carlo moves. Each substrate is modeled as a square pattern of 9 lattice sites which attract either H or P monomers, and are located on an otherwise neutral surface. The fully enumerated set of 102 unique surfaces is simulated with each protein sequence. A collection of 27-monomer sequences is used- each of which is non-degenerate and protein-like. Thermodynamic quantities such as the specific heat and free energy are calculated from the density of states, and are used to investigate the adsorption of lattice proteins on patterned substrates. Research supported by NSF.

  10. 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.

  11. Josephson vortex lattice in layered superconductors

    SciTech Connect

    Koshelev, A. E.; Dodgson, M. J. W.

    2013-09-15

    Many superconducting materials are composed of weakly coupled conducting layers. Such a layered structure has a very strong influence on the properties of vortex matter in a magnetic field. This review focuses on the properties of the Josephson vortex lattice generated by the magnetic field applied in the direction of the layers. The theoretical description is based on the Lawrence-Doniach model in the London limit, which takes only the phase degree of freedom of the superconducting order parameter into account. In spite of its simplicity, this model leads to an amazingly rich set of phenomena. We review in detail the structure of an isolated vortex line and various properties of the vortex lattice, in both dilute and dense limits. In particular, we extensively discuss the influence of the layered structure and thermal fluctuations on the selection of lattice configurations at different magnetic fields.

  12. Twisted complex superfluids in optical lattices.

    PubMed

    Jürgensen, Ole; Sengstock, Klaus; Lühmann, Dirk-Sören

    2015-01-01

    We show that correlated pair tunneling drives a phase transition to a twisted superfluid with a complex order parameter. This unconventional superfluid phase spontaneously breaks the time-reversal symmetry and is characterized by a twisting of the complex phase angle between adjacent lattice sites. We discuss the entire phase diagram of the extended Bose-Hubbard model for a honeycomb optical lattice showing a multitude of quantum phases including twisted superfluids, pair superfluids, supersolids and twisted supersolids. Furthermore, we show that the nearest-neighbor interactions lead to a spontaneous breaking of the inversion symmetry of the lattice and give rise to dimerized density-wave insulators, where particles are delocalized on dimers. For two components, we find twisted superfluid phases with strong correlations between the species already for surprisingly small pair-tunneling amplitudes. Interestingly, this ground state shows an infinite degeneracy ranging continuously from a supersolid to a twisted superfluid. PMID:26345721

  13. Ising antiferromagnet on the 2-uniform lattices.

    PubMed

    Yu, Unjong

    2016-08-01

    The antiferromagnetic Ising model is investigated on the twenty 2-uniform lattices using the Monte Carlo method based on the Wang-Landau algorithm and the Metropolis algorithm to study the geometric frustration effect systematically. Based on the specific heat, the residual entropy, and the Edwards-Anderson freezing order parameter, the ground states of them were determined. In addition to the long-range-ordered phase and the spin ice phase found in the Archimedean lattices, two more phases were found. The partial long-range order is long-range order with exceptional disordered sites, which give extensive residual entropy. In the partial spin ice phase, the partial freezing phenomenon appears: A majority of sites are frozen without long-range order, but the other sites are fluctuating even at zero temperature. The spin liquid ground state was not found in the 2-uniform lattices. PMID:27627251

  14. The Abelian Higgs model on Optical Lattice?

    NASA Astrophysics Data System (ADS)

    Meurice, Yannick; Tsai, Shan-Wen; Bazavov, Alexei; Zhang, Jin

    2015-03-01

    We study the Lattice Gauge Theory of the U(1)-Higgs model in 1+1 dimensions in the strongly coupled regime. We discuss the plaquette corrections to the effective theory where link variables are integrated out. We discuss matching with the second-order perturbation theory effective Hamiltonian for various Bose-Hubbard models. This correspondence can be exploited for building a lattice gauge theory simulator on optical lattices. We propose to implement the quantum rotors which appear in the Hamiltonian formulation using Bose mixtures or p-orbitals. Recent progress on magnetic effects in 2+1 dimensions will be discussed. Supported by the Army Research Office of the Department of Defense under Award Number W911NF-13-1-0119.

  15. Lattice Strain Defects in a Ceria Nanolayer

    PubMed Central

    2016-01-01

    An ultrathin two-dimensional CeO2 (ceria) phase on a Cu(110) surface has been fabricated and fully characterized by high-resolution scanning tunneling microscopy, photoelectron spectroscopy, and density functional theory. The atomic lattice structure of the ceria/Cu(110) system is revealed as a hexagonal CeO2(111)-type monolayer separated from the Cu(110) surface by a partly disordered Cu–O intercalated buffer layer. The epitaxial coupling of the two-dimensional ceria overlayer to the Cu(110)-O surface leads to a nanoscopic stripe pattern, which creates defect regions of quasi-periodic lattice distortions. The symmetry and lattice mismatch at the interface is clarified to be responsible for the topographic stripe geometry and the related anisotropic strain defect regions at the ceria surface. This ceria monolayer is in a fully oxidized and thermodynamically stable state. PMID:26988695

  16. Lattice Boltzmann model for numerical relativity

    NASA Astrophysics Data System (ADS)

    Ilseven, E.; Mendoza, M.

    2016-02-01

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

  17. Ising antiferromagnet on the 2-uniform lattices

    NASA Astrophysics Data System (ADS)

    Yu, Unjong

    2016-08-01

    The antiferromagnetic Ising model is investigated on the twenty 2-uniform lattices using the Monte Carlo method based on the Wang-Landau algorithm and the Metropolis algorithm to study the geometric frustration effect systematically. Based on the specific heat, the residual entropy, and the Edwards-Anderson freezing order parameter, the ground states of them were determined. In addition to the long-range-ordered phase and the spin ice phase found in the Archimedean lattices, two more phases were found. The partial long-range order is long-range order with exceptional disordered sites, which give extensive residual entropy. In the partial spin ice phase, the partial freezing phenomenon appears: A majority of sites are frozen without long-range order, but the other sites are fluctuating even at zero temperature. The spin liquid ground state was not found in the 2-uniform lattices.

  18. Multisite Interactions in Lattice-Gas Models

    NASA Astrophysics Data System (ADS)

    Einstein, T. L.; Sathiyanarayanan, R.

    For detailed applications of lattice-gas models to surface systems, multisite interactions often play at least as significant a role as interactions between pairs of adatoms that are separated by a few lattice spacings. We recall that trio (3-adatom, non-pairwise) interactions do not inevitably create phase boundary asymmetries about half coverage. We discuss a sophisticated application to an experimental system and describe refinements in extracting lattice-gas energies from calculations of total energies of several different ordered overlayers. We describe how lateral relaxations complicate matters when there is direct interaction between the adatoms, an issue that is important when examining the angular dependence of step line tensions. We discuss the connector model as an alternative viewpoint and close with a brief account of recent work on organic molecule overlayers.

  19. Experimental Realization of a Quantum Pentagonal Lattice

    PubMed Central

    Yamaguchi, Hironori; Okubo, Tsuyoshi; Kittaka, Shunichiro; Sakakibara, Toshiro; Araki, Koji; Iwase, Kenji; Amaya, Naoki; Ono, Toshio; Hosokoshi, Yuko

    2015-01-01

    Geometric frustration, in which competing interactions give rise to degenerate ground states, potentially induces various exotic quantum phenomena in magnetic materials. Minimal models comprising triangular units, such as triangular and Kagome lattices, have been investigated for decades to realize novel quantum phases, such as quantum spin liquid. A pentagon is the second-minimal elementary unit for geometric frustration. The realization of such systems is expected to provide a distinct platform for studying frustrated magnetism. Here, we present a spin-1/2 quantum pentagonal lattice in the new organic radical crystal α-2,6-Cl2-V [=α-3-(2,6-dichlorophenyl)-1,5-diphenylverdazyl]. Its unique molecular arrangement allows the formation of a partially corner-shared pentagonal lattice (PCPL). We find a clear 1/3 magnetization plateau and an anomalous change in magnetization in the vicinity of the saturation field, which originate from frustrated interactions in the PCPL. PMID:26468930

  20. Discrete breathers in hexagonal dusty plasma lattices.

    PubMed

    Koukouloyannis, V; Kourakis, I

    2009-08-01

    The occurrence of single-site or multisite localized vibrational modes, also called discrete breathers, in two-dimensional hexagonal dusty plasma lattices is investigated. The system is described by a Klein-Gordon hexagonal lattice characterized by a negative coupling parameter epsilon in account of its inverse dispersive behavior. A theoretical analysis is performed in order to establish the possibility of existence of single as well as three-site discrete breathers in such systems. The study is complemented by a numerical investigation based on experimentally provided potential forms. This investigation shows that a dusty plasma lattice can support single-site discrete breathers, while three-site in phase breathers could exist if specific conditions, about the intergrain interaction strength, would hold. On the other hand, out of phase and vortex three-site breathers cannot be supported since they are highly unstable.

  1. Featureless quantum insulator on the honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Kim, Panjin; Lee, Hyunyong; Jiang, Shenghan; Ware, Brayden; Jian, Chao-Ming; Zaletel, Michael; Han, Jung Hoon; Ran, Ying

    2016-08-01

    We show how to construct fully symmetric states without topological order on a honeycomb lattice for S =1/2 spins using the language of projected entangled pair states. An explicit example is given for the virtual bond dimension D =4 . Four distinct classes differing by lattice quantum numbers are found by applying the systematic classification scheme introduced by two of the authors [S. Jiang and Y. Ran, Phys. Rev. B 92, 104414 (2015), 10.1103/PhysRevB.92.104414]. Lack of topological degeneracy or other conventional forms of symmetry breaking in the proposed wave functions are checked by numerical calculations of the entanglement entropy and various correlation functions. Exponential decay of all correlation functions measured are strongly indicative of the energy gap for the putative parent Hamiltonian of the state. Our work provides the first explicit realization of a featureless quantum state for spin-1/2 particles on a honeycomb lattice.

  2. Mechanical Weyl Modes in Topological Maxwell Lattices

    NASA Astrophysics Data System (ADS)

    Rocklin, D. Zeb; Chen, Bryan Gin-ge; Falk, Martin; Vitelli, Vincenzo; Lubensky, T. C.

    2016-04-01

    We show that two-dimensional mechanical lattices can generically display topologically protected bulk zero-energy phonon modes at isolated points in the Brillouin zone, analogs of massless fermion modes of Weyl semimetals. We focus on deformed square lattices as the simplest Maxwell lattices, characterized by equal numbers of constraints and degrees of freedom, with this property. The Weyl points appear at the origin of the Brillouin zone along directions with vanishing sound speed and move away to the zone edge (or return to the origin) where they annihilate. Our results suggest a design strategy for topological metamaterials with bulk low-frequency acoustic modes and elastic instabilities at a particular, tunable finite wave vector.

  3. Parafermionic conformal field theory on the lattice

    NASA Astrophysics Data System (ADS)

    Mong, Roger S. K.; Clarke, David J.; Alicea, Jason; Lindner, Netanel H.; Fendley, Paul

    2014-11-01

    Finding the precise correspondence between lattice operators and the continuum fields that describe their long-distance properties is a largely open problem for strongly interacting critical points. Here, we solve this problem essentially completely in the case of the three-state Potts model, which exhibits a phase transition described by a strongly interacting ‘parafermion’ conformal field theory. Using symmetry arguments, insights from integrability, and extensive simulations, we construct lattice analogues of nearly all the relevant and marginal physical fields governing this transition. This construction includes chiral fields such as the parafermion. Along the way we also clarify the structure of operator product expansions between order and disorder fields, which we confirm numerically. Our results both suggest a systematic methodology for attacking non-free field theories on the lattice and find broader applications in the pursuit of exotic topologically ordered phases of matter.

  4. Lattice gas methods for computational aeroacoustics

    NASA Technical Reports Server (NTRS)

    Sparrow, Victor W.

    1995-01-01

    This paper presents the lattice gas solution to the category 1 problems of the ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics. The first and second problems were solved for Delta t = Delta x = 1, and additionally the second problem was solved for Delta t = 1/4 and Delta x = 1/2. The results are striking: even for these large time and space grids the lattice gas numerical solutions are almost indistinguishable from the analytical solutions. A simple bug in the Mathematica code was found in the solutions submitted for comparison, and the comparison plots shown at the end of this volume show the bug. An Appendix to the present paper shows an example lattice gas solution with and without the bug.

  5. Experimental Realization of a Quantum Pentagonal Lattice.

    PubMed

    Yamaguchi, Hironori; Okubo, Tsuyoshi; Kittaka, Shunichiro; Sakakibara, Toshiro; Araki, Koji; Iwase, Kenji; Amaya, Naoki; Ono, Toshio; Hosokoshi, Yuko

    2015-01-01

    Geometric frustration, in which competing interactions give rise to degenerate ground states, potentially induces various exotic quantum phenomena in magnetic materials. Minimal models comprising triangular units, such as triangular and Kagome lattices, have been investigated for decades to realize novel quantum phases, such as quantum spin liquid. A pentagon is the second-minimal elementary unit for geometric frustration. The realization of such systems is expected to provide a distinct platform for studying frustrated magnetism. Here, we present a spin-1/2 quantum pentagonal lattice in the new organic radical crystal α-2,6-Cl2-V [=α-3-(2,6-dichlorophenyl)-1,5-diphenylverdazyl]. Its unique molecular arrangement allows the formation of a partially corner-shared pentagonal lattice (PCPL). We find a clear 1/3 magnetization plateau and an anomalous change in magnetization in the vicinity of the saturation field, which originate from frustrated interactions in the PCPL. PMID:26468930

  6. Experimental Realization of a Quantum Pentagonal Lattice

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Hironori; Okubo, Tsuyoshi; Kittaka, Shunichiro; Sakakibara, Toshiro; Araki, Koji; Iwase, Kenji; Amaya, Naoki; Ono, Toshio; Hosokoshi, Yuko

    2015-10-01

    Geometric frustration, in which competing interactions give rise to degenerate ground states, potentially induces various exotic quantum phenomena in magnetic materials. Minimal models comprising triangular units, such as triangular and Kagome lattices, have been investigated for decades to realize novel quantum phases, such as quantum spin liquid. A pentagon is the second-minimal elementary unit for geometric frustration. The realization of such systems is expected to provide a distinct platform for studying frustrated magnetism. Here, we present a spin-1/2 quantum pentagonal lattice in the new organic radical crystal α-2,6-Cl2-V [=α-3-(2,6-dichlorophenyl)-1,5-diphenylverdazyl]. Its unique molecular arrangement allows the formation of a partially corner-shared pentagonal lattice (PCPL). We find a clear 1/3 magnetization plateau and an anomalous change in magnetization in the vicinity of the saturation field, which originate from frustrated interactions in the PCPL.

  7. Exploring hyperons and hypernuclei with lattice QCD

    SciTech Connect

    Beane, S.R.; Bedaque, P.F.; Parreno, A.; Savage, M.J.

    2003-01-01

    In this work we outline a program for lattice QCD that wouldprovide a first step toward understanding the strong and weakinteractions of strange baryons. The study of hypernuclear physics hasprovided a significant amount of information regarding the structure andweak decays of light nuclei containing one or two Lambda's, and Sigma's.From a theoretical standpoint, little is known about the hyperon-nucleoninteraction, which is required input for systematic calculations ofhypernuclear structure. Furthermore, the long-standing discrepancies inthe P-wave amplitudes for nonleptonic hyperon decays remain to beunderstood, and their resolution is central to a better understanding ofthe weak decays of hypernuclei. We present a framework that utilizesLuscher's finite-volume techniques in lattice QCD to extract thescattering length and effective range for Lambda-N scattering in both QCDand partially-quenched QCD. The effective theory describing thenonleptonic decays of hyperons using isospin symmetry alone, appropriatefor lattice calculations, is constructed.

  8. Excited light meson spectroscopy from lattice QCD

    SciTech Connect

    Christopher Thomas, Hadron Spectrum Collaboration

    2012-04-01

    I report on recent progress in calculating excited meson spectra using lattice QCD, emphasizing results and phenomenology. With novel techniques we can now extract extensive spectra of excited mesons with high statistical precision, including spin-four states and those with exotic quantum numbers. As well as isovector meson spectra, I will present new calculations of the spectrum of excited light isoscalar mesons, something that has up to now been a challenge for lattice QCD. I show determinations of the flavor content of these mesons, including the eta-eta' mixing angle, providing a window on annihilation dynamics in QCD. I will also discuss recent work on using lattice QCD to map out the energy-dependent phase shift in pi-pi scattering and future applications of the methodology to the study of resonances and decays.

  9. QED vacuum polarization on a momentum lattice

    SciTech Connect

    Kroeger, H.; Lafrance, R.; Marleau, L. )

    1992-12-15

    We study the effect of a momentum ([ital k]) lattice as a regulator of quantum field theory. An an example, we compute the vacuum polarization in noncompact (linearized) QED from [ital k]-lattice perturbation theory to one-loop order and study the continuum limit. The amplitude has a finite part plus logarithmically, linearly, and quadratically divergent terms. The amplitude violates gauge invariance (Ward identity) and Lorentz (Euclidean) invariance and is nonlocal. For example, the linear term [similar to][Lambda][vert bar][ital k][vert bar] is nonlocal. Renormalization requires nonlocal counterterms, which is not inconsistent because the original action on the [ital k] lattice already has a nonlocality. We explicitly give the counterterms, which render the amplitude Lorentz and gauge invariant to recover the standard result.

  10. Discrete breathers in hexagonal dusty plasma lattices

    SciTech Connect

    Koukouloyannis, V.; Kourakis, I.

    2009-08-15

    The occurrence of single-site or multisite localized vibrational modes, also called discrete breathers, in two-dimensional hexagonal dusty plasma lattices is investigated. The system is described by a Klein-Gordon hexagonal lattice characterized by a negative coupling parameter epsilon in account of its inverse dispersive behavior. A theoretical analysis is performed in order to establish the possibility of existence of single as well as three-site discrete breathers in such systems. The study is complemented by a numerical investigation based on experimentally provided potential forms. This investigation shows that a dusty plasma lattice can support single-site discrete breathers, while three-site in phase breathers could exist if specific conditions, about the intergrain interaction strength, would hold. On the other hand, out of phase and vortex three-site breathers cannot be supported since they are highly unstable.

  11. Lattice Strain Due to an Atomic Vacancy

    PubMed Central

    Li, Shidong; Sellers, Michael S.; Basaran, Cemal; Schultz, Andrew J.; Kofke, David A.

    2009-01-01

    Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations. PMID:19582230

  12. Lattices of quantized vortices in polariton superfluids

    NASA Astrophysics Data System (ADS)

    Boulier, Thomas; Cancellieri, Emiliano; Sangouard, Nicolas D.; Hivet, Romain; Glorieux, Quentin; Giacobino, Élisabeth; Bramati, Alberto

    2016-10-01

    In this review, we will focus on the description of the recent studies conducted in the quest for the observation of lattices of quantized vortices in resonantly injected polariton superfluids. In particular, we will show how the implementation of optical traps for polaritons allows for the realization of vortex-antivortex lattices in confined geometries and how the development of a flexible method to inject a controlled orbital angular momentum (OAM) in such systems results in the observation of patterns of same-sign vortices.

  13. String breaking in four dimensional lattice QCD

    SciTech Connect

    Duncan, A.; Eichten, E.; Thacker, H.

    2001-06-01

    Virtual quark pair screening leads to breaking of the string between fundamental representation quarks in QCD. For unquenched four dimensional lattice QCD, this (so far elusive) phenomenon is studied using the recently developed truncated determinant algorithm (TDA). The dynamical configurations were generated on a 650 MHz PC. Quark eigenmodes up to 420 MeV are included exactly in these TDA studies performed at low quark mass on large coarse [but O(a{sup 2}) improved] lattices. A study of Wilson line correlators in Coulomb gauge extracted from an ensemble of 1000 two-flavor dynamical configurations reveals evidence for flattening of the string tension at distances R{approx}>1 fm.

  14. Fast lattice Boltzmann solver for relativistic hydrodynamics.

    PubMed

    Mendoza, M; Boghosian, B M; Herrmann, H J; Succi, S

    2010-07-01

    A lattice Boltzmann formulation for relativistic fluids is presented and numerically validated through quantitative comparison with recent hydrodynamic simulations of relativistic fluids. In order to illustrate its capability to handle complex geometries, the scheme is also applied to the case of a three-dimensional relativistic shock wave, generated by a supernova explosion, impacting on a massive interstellar cloud. This formulation opens up the possibility of exporting the proven advantages of lattice Boltzmann methods, namely, computational efficiency and easy handling of complex geometries, to the context of (mildly) relativistic fluid dynamics at large, from quark-gluon plasmas up to supernovae with relativistic outflows.

  15. Bottomonium above Deconfinement in Lattice Nonrelativistic QCD

    SciTech Connect

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

    2011-02-11

    We study the temperature dependence of bottomonium for temperatures in the range 0.4T{sub c}lattice QCD simulations for N{sub f}=2 light flavors on a highly anisotropic lattice. We find that the {Upsilon} is insensitive to the temperature in this range, while the {chi}{sub b} propagators show a crossover from the exponential decay characterizing the hadronic phase to a power-law behavior consistent with nearly free dynamics at T{approx_equal}2T{sub c}.

  16. Nonlinear wave dynamics in honeycomb lattices

    SciTech Connect

    Bahat-Treidel, Omri; Segev, Mordechai

    2011-08-15

    We study the nonlinear dynamics of wave packets in honeycomb lattices and show that, in quasi-one-dimensional configurations, the waves propagating in the lattice can be separated into left-moving and right-moving waves, and any wave packet composed of only left (or only right) movers does not change its intensity structure in spite of the nonlinear evolution of its phase. We show that the propagation of a general wave packet can be described, within a good approximation, as a superposition of left- and right-moving self-similar (nonlinear) wave packets. Finally, we find that Klein tunneling is not suppressed by nonlinearity.

  17. Quantum memory in an optical lattice

    SciTech Connect

    Nunn, J.; Michelberger, P.; Reim, K. F.; Lee, K. C.; Langford, N. K.; Walmsley, I. A.; Dorner, U.; Jaksch, D.

    2010-08-15

    Arrays of atoms trapped in optical lattices are appealing as storage media for photons, since motional dephasing of the atoms is eliminated. The regular lattice is also associated with band structure in the dispersion experienced by incident photons. Here we study the influence of this band structure on the efficiency of quantum memories based on electromagnetically induced transparency (EIT) and on Raman absorption. We observe a number of interesting effects, such as both reduced and superluminal group velocities, enhanced atom-photon coupling, and anomalous transmission. These effects are ultimately deleterious to the memory efficiency, but they are easily avoided by tuning the optical fields away from the band edges.

  18. Fast lattice Boltzmann solver for relativistic hydrodynamics.

    PubMed

    Mendoza, M; Boghosian, B M; Herrmann, H J; Succi, S

    2010-07-01

    A lattice Boltzmann formulation for relativistic fluids is presented and numerically validated through quantitative comparison with recent hydrodynamic simulations of relativistic fluids. In order to illustrate its capability to handle complex geometries, the scheme is also applied to the case of a three-dimensional relativistic shock wave, generated by a supernova explosion, impacting on a massive interstellar cloud. This formulation opens up the possibility of exporting the proven advantages of lattice Boltzmann methods, namely, computational efficiency and easy handling of complex geometries, to the context of (mildly) relativistic fluid dynamics at large, from quark-gluon plasmas up to supernovae with relativistic outflows. PMID:20867451

  19. Lattice Dynamics of a Protein Crystal

    SciTech Connect

    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{sub V}) and thermal diffuse scattering are all consistent with available experimental data. C{sub V}{proportional_to}T{sup 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.

  20. Commensurability effects in holographic homogeneous lattices

    NASA Astrophysics Data System (ADS)

    Andrade, Tomas; Krikun, Alexander

    2016-05-01

    An interesting application of the gauge/gravity duality to condensed matter physics is the description of a lattice via breaking translational invariance on the gravity side. By making use of global symmetries, it is possible to do so without scarifying homogeneity of the pertinent bulk solutions, which we thus term as "homogeneous holographic lattices." Due to their technical simplicity, these configurations have received a great deal of attention in the last few years and have been shown to correctly describe momentum relaxation and hence (finite) DC conductivities.

  1. Lattice Calculations of Nucleon Form Factors

    SciTech Connect

    Syritsyn, S. N.

    2011-10-24

    We present recent results of calculation of the isovector electromagnetic and axial form factors of the nucleon using lattice QCD with three different lattice actions and pion masses down to m{sub {pi}} > or approx. 300 MeV. Because of the precision of our high-statistics calculations, we can test predictions of baryon chiral perturbation theory for the charge and axial radii of the nucleon. We find that currently available baryon ChPT calculations disagree with our data, indicating that the corresponding effective theory approximations are not valid above m{sub {pi}{approx_equal}3}00 MeV.

  2. Fibonacci optical lattices for tunable quantum quasicrystals

    NASA Astrophysics Data System (ADS)

    Singh, K.; Saha, K.; Parameswaran, S. A.; Weld, D. M.

    2015-12-01

    We describe a quasiperiodic optical lattice, created by a physical realization of the abstract cut-and-project construction underlying all quasicrystals. The resulting potential is a generalization of the Fibonacci tiling. Calculation of the energies and wave functions of ultracold atoms loaded into such a lattice demonstrate a multifractal energy spectrum, a singular continuous momentum-space structure, and the existence of controllable edge states. These results open the door to cold atom quantum simulation experiments in tunable or dynamic quasicrystalline potentials, including topological pumping of edge states and phasonic spectroscopy.

  3. Towards an interoperable International Lattice Datagrid

    SciTech Connect

    G. Beckett; P. Coddington; N. Ishii; B. Joo; D. Melkumyan; R. Ostrowski; D. Pleiter; M. Sato; J. Simone; C. Watson; S. Zhang

    2007-11-01

    The International Lattice Datagrid (ILDG) is a federation of several regional grids. Since most of these grids have reached production level, an increasing number of lattice scientists start to benefit from this new research infrastructure. The ILDG Middleware Working Group has the task of specifying the ILDG middleware such that interoperability among the different grids is achieved. In this paper we will present the architecture of the ILDG middleware and describe what has actually been achieved in recent years. Particular focus is given to interoperability and security issues. We will conclude with a short overview on issues which we plan to address in the near future.

  4. New lattice action for heavy quarks

    SciTech Connect

    Oktay, Mehmet B.; Kronfeld, Andreas S.

    2008-03-01

    We extend the Fermilab method for heavy quarks to include interactions of dimension six and seven in the action. There are, in general, many new interactions, but we carry out the calculations needed to match the lattice action to continuum QCD at the tree level, finding six non-zero couplings. Using the heavy-quark theory of cutoff effects, we estimate how large the remaining discretization errors are. We find that our tree-level matching, augmented with one-loop matching of the dimension-five interactions, can bring these errors below 1%, at currently available lattice spacings.

  5. Stern-Gerlach splitters for lattice quasispin

    NASA Astrophysics Data System (ADS)

    Rosado, A. S.; Franco-Villafañe, J. A.; Pineda, C.; Sadurní, E.

    2016-07-01

    We design a Stern-Gerlach apparatus that separates quasispin components on the lattice, without the use of external fields. The effect is engineered using intrinsic parameters, such as hopping amplitudes and on-site potentials. A theoretical description of the apparatus relying on a generalized Foldy-Wouthuysen transformation beyond Dirac points is given. Our results are verified numerically by means of wave-packet evolution, including an analysis of Zitterbewegung on the lattice. The necessary tools for microwave realizations, such as complex hopping amplitudes and chiral effects, are simulated.

  6. DESIGN OF THE RCMS LATTICE OPTICS.

    SciTech Connect

    CARDONA,J.; KEWISCH,J.; PEGGS,S.

    2002-06-02

    THE RAPID CYCLING MEDICAL SYNCHROTRON (RCMS) IS DESIGNED TO BE A VERY LIGHT AND INEXPENSIVE ACCELERATOR. THIS IS POSSIBLE DUE TO THE SMALL BEAM SIZE THAT HAS BEEN CHOSEN EARLY DURING THE DESIGN STAGE. THIS CHOICE HAS IMPLICATIONS IN THE DESIGN OF THE LATTICE OPTICS. IN THIS PAPER, WE PRESENT AN OVERVIEW OF THE RCMS OPTICS LATTICE, THE KIND OF MAGNETS TO BE USED AND ALSO A DESCRIPTION OF A SPECIAL OPTIC MODULE THAT MATCHES THE ROTATING GANTRY WITH THE REST OF THE FIXED ACCELERATOR. TECHNIQUESDEVELOPED TO WIN ADDITIONAL SPACE BETWEEN QUADRUPOLES WITHOUT DISTRUBING BETA FUNCTIONS ARE ALSO PRESENTED.

  7. Excited light isoscalar mesons from lattice QCD

    SciTech Connect

    Christopher Thomas

    2011-07-01

    I report a recent lattice QCD calculation of an excited spectrum of light isoscalar mesons, something that has up to now proved challenging for lattice QCD. With novel techniques we extract an extensive spectrum with high statistical precision, including spin-four states and, for the first time, light isoscalars with exotic quantum numbers. In addition, the hidden flavour content of these mesons is determined, providing a window on annihilation dynamics in QCD. I comment on future prospects including applications to the study of resonances.

  8. YANG-MILLS FIELDS AND THE LATTICE.

    SciTech Connect

    CREUTZ,M.

    2004-05-18

    The Yang-Mills theory lies at the heart of our understanding of elementary particle interactions. For the strong nuclear forces, we must understand this theory in the strong coupling regime. The primary technique for this is the lattice. While basically an ultraviolet regulator, the lattice avoids the use of a perturbative expansion. I discuss some of the historical circumstances that drove us to this approach, which has had immense success, convincingly demonstrating quark confinement and obtaining crucial properties of the strong interactions from first principles.

  9. Lattice Green functions: the seven-dimensional face-centred cubic lattice

    NASA Astrophysics Data System (ADS)

    Zenine, N.; Hassani, S.; Maillard, J. M.

    2015-01-01

    We present a recursive method to generate the expansion of the lattice Green function of the d-dimensional face-centred cubic (fcc) lattice. We produce a long series for d = 7. Then we show (and recall) that, in order to obtain the linear differential equation annihilating such a long power series, the most economic way amounts to producing the non-minimal order differential equations. We use the method to obtain the minimal order linear differential equation of the lattice Green function of the seven-dimensional fcc lattice. We give some properties of this irreducible order-eleven differential equation. We show that the differential Galois group of the corresponding operator is included in SO(11, {C}). This order-eleven operator is non-trivially homomorphic to its adjoint, and we give a ‘decomposition’ of this order-eleven operator in terms of four order-one self-adjoint operators and one order-seven self-adjoint operator. Furthermore, using the Landau conditions on the integral, we forward the regular singularities of the differential equation of the d-dimensional lattice and show that they are all rational numbers. We evaluate the return probability in random walks in the seven-dimensional fcc lattice. We show that the return probability in the d-dimensional fcc lattice decreases as d-2 as the dimension d goes to infinity.

  10. Propagation of optical coherence lattices in the turbulent atmosphere.

    PubMed

    Liu, Xianlong; Yu, Jiayi; Cai, Yangjian; Ponomarenko, Sergey A

    2016-09-15

    We explore the propagation of recently introduced optical coherence lattices (OCLs) in the turbulent atmosphere. We show that the lattice intensity profile and the spatial degree of coherence will display periodicity reciprocity over long propagation distances even though the lattices are affected by the turbulence. The lattice periodicity reciprocity has been previously conjectured to be advantageous for free-space information transfer and optical communications. We then show how one can increase the distance over which the lattice periodicity reciprocity is preserved in the turbulent atmosphere by engineering input lattice beam parameters. We also show that the OCLs have scintillation indices lower than those of Gaussian beams. PMID:27628352

  11. Diffusion of lattice gases without double occupancy on three-dimensional percolation lattices

    NASA Astrophysics Data System (ADS)

    Paetzold, O.

    1990-10-01

    We examined the diffusion of lattice gases, where double occupancy of sites is excluded, on three-dimensional percolation lattices at the percolation threshold p c . The critical exponent for the root-mean-square displacement was determined to be k=0.183±0.010, which is similiar to the result of Roman for the problem of the "ant in the labyrinth." Furthermore, we found a plateau value for k at intermediate times for systems with higher concentrations of lattice gas particles.

  12. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe.

    PubMed

    Nakashima, Kenichi; Stoller, Roger E; Xu, Haixuan

    2015-08-26

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster. PMID:26241190

  13. The anionic superconductor Bi[sub 3]BaO[sub 5. 5]: A bcc structure closely related to the perovskite. Relationships with anti [alpha]-AgI

    SciTech Connect

    Michel, C.; Pelloquin, D.; Hervieu, M.; Raveau, B. ); Abbattista, F.; Vallino, M. )

    1994-03-01

    The average bcc structure of Bi[sub 3]BaO[sub 5.5] (a = 4.3822(2) [angstrom]) has been determined by powder neutron diffraction. The calculations performed in the space group Im3m have shown that the Bi and Ba atoms are statistically distributed over the 2(a) sites (0,0,0), whereas oxygen and anionic vacancies are statistically distributed over the 6(b) sites (1/2,0,0). The cationic positions and the large anisotropic thermal factors of the oxygen atoms resemble the anti [alpha]-AgI structure. However, the anionic positions correspond to those observed in the perovskite. Thus, contrary to Cd[sub 0.79]Cd[sub 0.21]O[sub 1.39], this phase cannot be considered as an anti [alpha]-AgI structure. It can better be described as the coexistence of the two configurations of the perovskite inside the crystals. Ionic conductivity measurements show that this phase is an anionic conductor with an activation energy of 0.90 eV and T[sub 673 K] [approximately] 10[sup [minus]3] [Omega][sup [minus]1] cm[sup [minus]1].

  14. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    NASA Astrophysics Data System (ADS)

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    2015-08-01

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

  15. Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study

    SciTech Connect

    Yang, Li; Gao, Fei; Kurtz, Richard J.; Zu, Xiaotao; Peng, S. M.; Long, X. G.; Zhou, X. S.

    2015-07-15

    The nucleation and growth of helium (He) bubbles in the bulk and at Σ3 <110> {112} and Σ73b <110> {661} grain boundaries (GBs) in bcc iron have been investigated using molecular dynamics simulations. The results show that a 1/2 <111> {111} dislocation loop is formed with the sequential collection of <111> interstitial crowdions at the periphery of the He cluster and is eventually emitted from the He cluster. Insertion of 45 He atoms into a He cluster leads to the formation of a 1/2 <111> dislocation loop in Σ3 GB. It is of interest to notice that the transition of a dislocation segment through the GB leads to the formation of a step at the GB plane following the loop formation, accounting for the formation of a residual GB defect. A 1/2 <111> loop, with a {110} habit plane, is emitted with further increase of the He bubble size in the Σ3 GB. In contrast, the sequential insertion of He atoms in Σ73b GB continuously emits self-interstitial atoms (SIAs), but these SIAs rearrange at the core of the inherent GB dislocation, instead of forming a dislocation loop, which leads the GB dislocation to propagate along the [1¯1¯ 1 2] direction. In the bulk and Σ3 GB, the He bubble exhibits three-dimensionally spherical shape, but it forms longitudinal shape along the dislocation line in the Σ73 GB, a shape commonly observed at GBs in experiments.

  16. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    DOE PAGES

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    2015-01-01

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in neutron irradiated nuclear materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1:0a₀ to 3:3a₀ have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomicmore » level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a₀ by taking the average of the recombination distances from 80 simulation cases. This value agrees well with the experimental estimate. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.« less

  17. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    SciTech Connect

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    2015-01-01

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in neutron irradiated nuclear materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1:0a₀ to 3:3a₀ have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a₀ by taking the average of the recombination distances from 80 simulation cases. This value agrees well with the experimental estimate. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

  18. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe.

    PubMed

    Nakashima, Kenichi; Stoller, Roger E; Xu, Haixuan

    2015-08-26

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

  19. Phylogeny of type I polyketide synthases (PKSs) in fungal entomopathogens and expression analysis of PKS genes in Beauveria bassiana BCC 2660.

    PubMed

    Punya, Juntira; Swangmaneecharern, Pratchya; Pinsupa, Suparat; Nitistaporn, Pornpen; Phonghanpot, Suranat; Kunathigan, Viyada; Cheevadhanarak, Supapon; Tanticharoen, Morakot; Amnuaykanjanasin, Alongkorn

    2015-06-01

    Entomopathogenic fungi are able to invade and kill insects. Various secondary metabolites can mediate the interaction of a fungal pathogen with an insect host and also help the fungus compete with other microbes. Here we screened 23 isolates of entomopathogenic fungi for polyketide synthase (PKS) genes and amplified 72 PKS gene fragments using degenerate PCR. We performed a phylogenetic analysis of conserved ketosynthase and acyltransferase regions in these 72 sequences and 72 PKSs identified from four insect fungal genome sequences. The resulting genealogy indicated 47 orthologous groups with 99-100 % bootstrap support, suggesting shared biosynthesis of identical or closely related compounds from different fungi. Three insect-specific groups were identified among the PKSs in reducing clades IIa, IIb, and III, which comprised PKSs from 12, 9, and 30 fungal isolates, respectively. A IIa-IIb pair could be found in seven fungi. Expression analyses revealed that eleven out of twelve PKS genes identified in Beauveria bassiana BCC 2660 were expressed in culture. PKS genes from insect-specific clades IIa and IIb were expressed only in insect-containing medium, while others were expressed only in PDB or in CYB, PDB and SDY. The data suggest the potential production of several polyketides in culture. PMID:25986551

  20. Ion-irradiation-assisted phase selection in single crystalline Fe7Pd3 ferromagnetic shape memory alloy thin films: from fcc to bcc along the Nishiyama-Wassermann path.

    PubMed

    Arabi-Hashemi, A; Mayr, S G

    2012-11-01

    When processing Fe-Pd ferromagnetic shape memory thin films, selection of the desired phases and their transformation temperatures constitutes one of the largest challenges from an application point of view. In the present contribution we demonstrate that irradiation with 1.8 MeV Kr(+) ions is the method of choice to achieve this goal: Single crystalline Fe(7)Pd(3) thin films that are grown with molecular beam epitaxy on MgO (001) substrates and subsequently irradiated with ions reveal a phase transformation along the whole phase transformation path ranging from fcc austenite to bcc martensite. While for 10(14) ions/cm(2) a fcc-fct phase transformation is observed, increasing the fluence to 5 × 10(14) ions/cm(2) and 5 × 10(15) ions/cm(2) leads to a phase transformation to the bcc phase. Pole figure measurements reveal an orientation relationship for the fcc-bcc phase transformation according to Nishiyama and Wassermann.