Magnetic short range order in Gd

International Nuclear Information System (INIS)

Child, H.R.

1976-01-01

Quasielastic neutron scattering has been used to investigate magnetic short range order in Gd for 80 0 K 0 K. Short range order exists throughout this range from well below T/sub C/ = 291 0 K to well above it and can be reasonably well described by an anisotropic Orstein-Zernike form for chi

Long-range dipolar order and dispersion forces in polar liquids

Science.gov (United States)

Besford, Quinn Alexander; Christofferson, Andrew Joseph; Liu, Maoyuan; Yarovsky, Irene

2017-11-01

Complex solvation phenomena, such as specific ion effects, occur in polar liquids. Interpretation of these effects in terms of structure and dispersion forces will lead to a greater understanding of solvation. Herein, using molecular dynamics, we probe the structure of polar liquids through specific dipolar pair correlation functions that contribute to the potential of mean force that is "felt" between thermally rotating dipole moments. It is shown that unique dipolar order exists at separations at least up to 20 Å for all liquids studied. When the structural order is compared with a dipolar dispersion force that arises from local co-operative enhancement of dipole moments, a strong agreement is found. Lifshitz theory of dispersion forces was compared with the structural order, where the theory is validated for all liquids that do not have significant local dipole correlations. For liquids that do have significant local dipole correlations, specifically liquid water, Lifshitz theory underestimates the dispersion force by a factor of 5-10, demonstrating that the force that leads to the increased structure in liquid water is missed by Lifshitz theory of van der Waals forces. We apply similar correlation functions to an ionic aqueous system, where long-range order between water's dipole moment and a single chloride ion is found to exist at 20 Å of separation, revealing a long-range perturbation of water's structure by an ion. Furthermore, we found that waters within the 1st, 2nd, and 3rd solvation shells of a chloride ion exhibit significantly enhanced dipolar interactions, particularly with waters at larger distances of separation. Our results provide a link between structures, dispersion forces, and specific ion effects, which may lead to a more robust understanding of solvation.

Quantifying the information in the long-range order of words: semantic structures and universal linguistic constraints.

Science.gov (United States)

Montemurro, Marcelo A

2014-06-01

We review some recent progress on the characterisation of long-range patterns of word use in language using methods from information theory. In particular, two levels of structure in language are considered. The first level corresponds to the patterns of words usage over different contextual domains. A direct application of information theory to quantify the specificity of words across different sections of a linguistic sequence leads to a measure of semantic information. Moreover, a natural scale emerges that characterises the typical size of semantic structures. Since the information measure is made up of additive contributions from individual words, it is possible to rank the words according to their overall weight in the total information. This allows the extraction of keywords most relevant to the semantic content of the sequence without any prior knowledge of the language. The second level considered is the complex structure of correlations among words in linguistic sequences. The degree of order in language can be quantified by means of the entropy. Reliable estimates of the entropy were obtained from corpora of texts from several linguistic families by means of lossless compression algorithms. The value of the entropy fluctuates across different languages since it depends on linguistic organisation at various levels. However, when a measure of relative entropy that specifically quantifies the degree of word ordering in language is estimated, it presents an almost constant value over all the linguistic families studied. This suggests that the entropy of word ordering is a novel quantitative linguistic universal. Copyright © 2013 Elsevier Ltd. All rights reserved.

Magnetic short-range order in Gd

International Nuclear Information System (INIS)

Child, H.R.

1978-01-01

The magnetic short-range order in a ferromagnetic, isotopically enriched 160 Gd metal single crystal has been investigated by quasielastic scattering of 81-meV neutrons. Since Gd behaves as an S-state ion in the metal, little anisotropy is expected in its magnetic behavior. However, the data show that there is anisotropic short-range order present over a large temperature interval both above and below T/sub C/. The data have been analyzed in terms of an Ornstein-Zernike Lorentzian form with anisotropic correlation ranges. These correlation ranges as deduced from the observed data behave normally above T/sub C/ but seem to remain constant over a fairly large interval below T/sub C/ before becoming unobservable at lower temperatures. These observations suggest that the magnetic ordering in Gd may be a more complicated phenomenon than first believed

Neutron diffraction study of the magnetic long-range order in Tb

DEFF Research Database (Denmark)

Dietrich, O.W.; Als-Nielsen, Jens Aage

1967-01-01

Like other heavy rare-earth metals, Tb exhibits a magnetic phase with a spiral structure. This appears within the temperature region from 216 to 226deg K between the ferromagnetic phase and the paramagnetic phase. The transition between ferromagnetic and spiral structure is of first order and imp...... at 216deg K to 20.7deg at 226deg K. The temperature variation of the transverse magnetostriction has also been measured and was found to vary approximately in proportion to the square of the magnetic long-range order....

Directional and short-range ordering kinetics in metallic alloys, crystalline and amorphous

International Nuclear Information System (INIS)

Hillairet, J.

1985-01-01

This presentation describes the methods (resistometric and anelastic) based on analysis of stress-induced directional ordering and short-range ordering and their application to the study of metallic alloys, crystalline and amorphous. It focuses on the determination of the atomic mobility and point defect properties. It discusses also the structural information which can be gained by Zener relaxation studies about the order-disorder transition and self-induced directional ordering phenomena

Short- and medium-range order in a Zr73Pt27 glass: Experimental and simulation studies

International Nuclear Information System (INIS)

Wang, S.Y.; Wang, C.Z.; Li, M.Z.; Huang, L.; Ott, R.T.; Kramer, M.J.; Sordelet, D.J.; Ho, K.M.

2008-01-01

The structure of a Zr 73 Pt 27 metallic glass, which forms a Zr 5 Pt 3 (Mn 5 Si 3 -type) phase having local atomic clusters with distorted icosahedral coordination during the primary crystallization, has been investigated by means of x-ray diffraction and combining ab initio molecular-dynamics (MD) and reverse Monte Carlo (RMC) simulations. The ab initio MD simulation provides an accurate description of short-range structural and chemical ordering in the glass. A three-dimensional atomistic model of 18?000 atoms for the glass structure has been generated by the RMC method utilizing both the structure factor S(k) from x-ray diffraction experiment and the partial pair-correlation functions from ab initio MD simulation. Honeycutt and Andersen index and Voronoi cell analyses, respectively, were used to characterize the short- and medium-range order in the atomistic structure models generated by ab initio MD and RMC simulations. The ab initio results show that an icosahedral type of short-range order is predominant in the glass state. Furthermore, analysis of the atomic model from the constrained RMC simulations reveals that the icosahedral-like clusters are packed in arrangements having higher-order correlations, thus establishing medium-range topological order up to two or three cluster shells.

Unitarity corrections to short-range order long-range rapidity correlations

CERN Document Server

Capella, A

1978-01-01

Although the effective hadronic forces have short range in rapidity space, one nevertheless expects long-range dynamical correlations induced by unitarity constraints. This paper contains a thorough discussion of long-range rapidity correlations in high-multiplicity events. In particular, the authors analyze in detail the forward- backward multiplicity correlations, measured recently in the whole CERN ISR energy range. They find from these data that the normalized variance of the number n of exchanged cut Pomerons, ((n/(n)-1)/sup 2/) , is most probably in the range 0.32 to 0.36. They show that such a number is obtained from Reggeon theory in the eikonal approximation. The authors also predict a very specific violation of local compensation of charge in multiparticle events: The violation should appear in the fourth-order zone correlation function and is absent in the second-order correlation function, the only one measured until now. (48 refs).

Self-organized molecular films with long-range quasiperiodic order.

Science.gov (United States)

Fournée, Vincent; Gaudry, Émilie; Ledieu, Julian; de Weerd, Marie-Cécile; Wu, Dongmei; Lograsso, Thomas

2014-04-22

Self-organized molecular films with long-range quasiperiodic order have been grown by using the complex potential energy landscape of quasicrystalline surfaces as templates. The long-range order arises from a specific subset of quasilattice sites acting as preferred adsorption sites for the molecules, thus enforcing a quasiperiodic structure in the film. These adsorption sites exhibit a local 5-fold symmetry resulting from the cut by the surface plane through the cluster units identified in the bulk solid. Symmetry matching between the C60 fullerene and the substrate leads to a preferred adsorption configuration of the molecules with a pentagonal face down, a feature unique to quasicrystalline surfaces, enabling efficient chemical bonding at the molecule-substrate interface. This finding offers opportunities to investigate the physical properties of model 2D quasiperiodic systems, as the molecules can be functionalized to yield architectures with tailor-made properties.

Z-Contrast STEM Imaging of Long-Range Ordered Structures in Epitaxially Grown CoPt Nanoparticles

Directory of Open Access Journals (Sweden)

Kazuhisa Sato

2013-01-01

Full Text Available We report on atomic structure imaging of epitaxial L10 CoPt nanoparticles using chemically sensitive high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM. Highly ordered nanoparticles formed by annealing at 973 K show single-variant structure with perpendicular c-axis orientation, while multivariant ordered domains are frequently observed for specimens annealed at 873 K. It was found that the (001 facets of the multivariant particles are terminated by Co atoms rather than by Pt, presumably due to the intermediate stage of atomic ordering. Coexistence of single-variant particles and multivariant particles in the same specimen film suggests that the interfacial energy between variant domains be small enough to form such structural domains in a nanoparticle as small as 4 nm in diameter.

Bioinspired Nanocomposite Hydrogels with Highly Ordered Structures.

Science.gov (United States)

Zhao, Ziguang; Fang, Ruochen; Rong, Qinfeng; Liu, Mingjie

2017-12-01

In the human body, many soft tissues with hierarchically ordered composite structures, such as cartilage, skeletal muscle, the corneas, and blood vessels, exhibit highly anisotropic mechanical strength and functionality to adapt to complex environments. In artificial soft materials, hydrogels are analogous to these biological soft tissues due to their "soft and wet" properties, their biocompatibility, and their elastic performance. However, conventional hydrogel materials with unordered homogeneous structures inevitably lack high mechanical properties and anisotropic functional performances; thus, their further application is limited. Inspired by biological soft tissues with well-ordered structures, researchers have increasingly investigated highly ordered nanocomposite hydrogels as functional biological engineering soft materials with unique mechanical, optical, and biological properties. These hydrogels incorporate long-range ordered nanocomposite structures within hydrogel network matrixes. Here, the critical design criteria and the state-of-the-art fabrication strategies of nanocomposite hydrogels with highly ordered structures are systemically reviewed. Then, recent progress in applications in the fields of soft actuators, tissue engineering, and sensors is highlighted. The future development and prospective application of highly ordered nanocomposite hydrogels are also discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Medium-range dielectric order in systems with collectivized electrons

International Nuclear Information System (INIS)

Ismagilov, A.M.; Kopaev, Yu.V.

1993-01-01

The problem of formation of a medium-range dielectric order (on a scale much larger than the interatomic one) due to electron-electron correlations and to scattering by an impurity in a system near a phase transition into a long-range order state is solved by a microscopic approach. It is shown that for a weak impurity potential the effect of medium-range order formation is stronger than the effect of long-range order suppression related to scattering by an impurity. The influence of medium-range order on the one-particle excitation spectrum and on the density of states is considered. It is found that since the medium-range order in a system is due to correlations of electron and hole states open-quotes coupledclose quotes by a continuous set of inhomogeneity vectors (in contrast to the long-range order formed on a discrete set of such vectors), the density of states varies on an energy scale determined by the mean absolute value of these vectors. Therefore in a system undergoing phase transition into an inhomogeneous state with the modulus q 0 of inhomogeneity vectors the medium-range order forms in the density of states a pseudogap of scale length v F q 0 (v F is the Fermi velocity). This distinguishes such a system substantially from one, which tends to a phase transition into a homogeneous state (q 0 ≡0), where the medium-range order forms a pseudogap of scale length v F /ξ much-lt v F q 0 (ξ is the correlation length). The possible role of medium dielectric order effects in high-T c superconductors is discussed. 30 refs., 6 figs

Study of the effect of short ranged ordering on the magnetism in FeCr alloys

Energy Technology Data Exchange (ETDEWEB)

Jena, Ambika Prasad, E-mail: apjena@bose.res.in [Department of Condensed Matter and Materials Science, S N Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake City, Kolkata 700098 (India); Sanyal, Biplab, E-mail: biplab.sanyal@physics.uu.se [Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala (Sweden); Mookerjee, Abhijit, E-mail: abhijit.mookerjee61@gmail.com [Department of Condensed Matter and Materials Science, S N Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake City, Kolkata 700098 (India)

2014-01-15

For the study of magnetism in systems where the local environment plays an important role, we propose a marriage between the Monte Carlo simulation and Zunger's special quasi-random structures. We apply this technique on disordered FeCr alloys and show that our estimates of the transition temperature is in good agreement with earlier experiments. - Highlights: • The magnetism in FeCr is sensitively depended on the ordering of the atoms : disordered or with short ranged ordering. • This work uses the SQS technique suggested by Zunger has been used to generate various degrees of short range ordering in FeCr. • The electronic structure and pair energies have been obatined from first principles ASR and Lichtenstein methods. • The effect of chemical ordering on magnetic ordering is studied in detail. • Only those situations where the chemical ordering is complete have been studied.

Study of the effect of short ranged ordering on the magnetism in FeCr alloys

International Nuclear Information System (INIS)

Jena, Ambika Prasad; Sanyal, Biplab; Mookerjee, Abhijit

2014-01-01

For the study of magnetism in systems where the local environment plays an important role, we propose a marriage between the Monte Carlo simulation and Zunger's special quasi-random structures. We apply this technique on disordered FeCr alloys and show that our estimates of the transition temperature is in good agreement with earlier experiments. - Highlights: • The magnetism in FeCr is sensitively depended on the ordering of the atoms : disordered or with short ranged ordering. • This work uses the SQS technique suggested by Zunger has been used to generate various degrees of short range ordering in FeCr. • The electronic structure and pair energies have been obatined from first principles ASR and Lichtenstein methods. • The effect of chemical ordering on magnetic ordering is studied in detail. • Only those situations where the chemical ordering is complete have been studied

Short range order of Mg-Cd-alloys during the transition from the solid to the molten state

International Nuclear Information System (INIS)

Boos, A.; Steeb, S.

1977-01-01

Recently a method was published for the determination of short range order parameters in binary melts and also a method for the determination of the concentration of different structures which form such a melt. These methods are used in the present work to evaluate the atomic structure of Mg-Cd-melts and to reval the changes in short range order during the melting process. (orig.) [de

Grain Refinement by Authigenic Inoculation Inherited from the Medium-Range Order Structure of Ni-Cr-W Superalloy

Science.gov (United States)

Gao, Zhongtang; Hu, Rui; Guo, Wei; Zhang, Chuanwei

2018-05-01

The combination of liquidus casting and thermal control solidification furnace was applied to obtain a fine-grained ingot. A rapid quenching method and x-ray diffraction measurement were used to investigate the effect of authigenic inoculation on grain refinement. The structure factor S( Q) of liquid Ni -Cr-W superalloy at 1400 °C (Liquidus temperature) and bright-field image of the microstructures quenched from 1400 °C have been measured by the high-temperature x-ray diffractometer and the transmission electron microscopy (TEM), respectively. The results show that a pre-peak exists on a S( Q) curve at the liquidus temperature. The clusters of atom in rapidly quenched microstructures obtained by isothermal heat treatment at 1400 °C were studied using TEM. Meanwhile, the effect of isothermal different temperatures on rapidly quenched microstructures was studied. The results also show that there are only the globular, equiaxed grains distributed in the solidification structure. These particles are inherited from the medium-range order structure, which is beneficial for grain refinement. The normalized work-hardening rate-strain curve indicates the work-hardening rate of fine grain is higher than that of conventional grain at the same temperature and the same deformation.

Ductile long range ordered alloys with high critical ordering temperature and wrought articles fabricated therefrom

Science.gov (United States)

Liu, Chain T.; Inouye, Henry

1979-01-01

Malleable long range ordered alloys having high critical ordering temperatures exist in the V(Fe, Co).sub.3 and V(Fe, Co, Ni).sub.3 systems. These alloys have the following compositions comprising by weight: 22-23% V, 14-30% Fe, and the remainder Co or Co and Ni with an electron density no more than 7.85. The maximum combination of high temperature strength, ductility and creep resistance are manifested in the alloy comprising by weight 22-23% V, 14-20% Fe and the remainder Co and having an atomic composition of V(Fe .sub.0.20-0.26 C Co.sub.0.74-0.80).sub.3. The alloy comprising by weight 22-23% V, 16-17% Fe and 60-62% Co has excellent high temperature properties. The alloys are fabricable into wrought articles by casting, deforming, and annealing for sufficient time to provide ordered structure.

Distinct Short-Range Order Is Inherent to Small Amorphous Calcium Carbonate Clusters (<2 nm)

Energy Technology Data Exchange (ETDEWEB)

Sun, Shengtong [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany; School of Chemical Engineering, State Key Laboratory of Chemical Engineering, Shanghai Key Laboratory of Multiphase Materials Chemical Engineering, East China University of Science and Technology, 130 Meilong Road Shanghai 200237 P.R. China; Chevrier, Daniel M. [Department of Chemistry and Institute for Research in Materials, Dalhousie University, Halifax Nova Scotia B3H 4R2 Canada; Zhang, Peng [Department of Chemistry and Institute for Research in Materials, Dalhousie University, Halifax Nova Scotia B3H 4R2 Canada; Gebauer, Denis [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany; Cölfen, Helmut [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany

2016-09-09

Amorphous intermediate phases are vital precursors in the crystallization of many biogenic minerals. While inherent short-range orders have been found in amorphous calcium carbonates (ACCs) relating to different crystalline forms, it has never been clarified experimentally whether such orders already exist in very small clusters less than 2 nm in size. Here, we studied the stability and structure of 10,12-pentacosadiynoic acid (PCDA) protected ACC clusters with a core size of ca. 1.4 nm consisting of only seven CaCO₃ units. Ligand concentration and structure are shown to be key factors in stabilizing the ACC clusters. More importantly, even in such small CaCO₃ entities, a proto-calcite short-range order can be identified but with a relatively high degree of disorder that arises from the very small size of the CaCO₃ core. Our findings support the notion of a structural link between prenucleation clusters, amorphous intermediates, and final crystalline polymorphs, which appears central to the understanding of polymorph selection.

Magnetic short range order and the exchange coupling in magnets

International Nuclear Information System (INIS)

Antropov, V.P.

2006-01-01

We discuss our recent results of time-dependent density functional simulations of magnetic properties of Fe and Ni at finite temperatures. These results indicated that a strong magnetic short range order is responsible for the magnetic properties of elementary Ni and any itinerant magnet in general. We demonstrated that one can use the value of the magnetic short range order parameter to produce new quantitative classification of magnets. We also discuss the nature of the exchange coupling and its connection with the short range order. The spin-wave like propagating and diffusive excitations in paramagnetic localized systems with small short range order have been predicted while in the itinerant systems the short range order is more complicated. The possible smallness of the quantum factor in the itinerant magnets with short range order is discussed

Polyamorphism and substructure of short-range order in amorphous boron films

International Nuclear Information System (INIS)

Palatnik, L.S.; Nechitajlo, A.A.; Koz'ma, A.A.

1981-01-01

The structure and substructure of boron amorphous films are studied in detail. Amorphous condensate of Bsup(a) boron is built of the same (but only disorientedly located) 12 B icosahedrons as boron crystalline modifications: B 105 -equilibrium β-rhombic, metastable: B 50 -tetragonal, B 12 -α-rhombohedral Coordination number for Bsup(a) (Z 1 =6.4) is lower than in B 105 (Z 1 =6.6) but higher than in B 50 modification (Z 1 =6.1). In crystalline modifications B 105 , B 50 , B 12 coordination numbers ω in first coordination spheres of icosahedrons are equal to ν 105 =6+4.6=10.6; ν 50 =10+3=14; ν 12 =6 respectively. Both amorphous modifications of boron Bsub(1)sup(a) and Bsub(15)sup(a) are analogs to B 50 in respect of the short-range order of icosahedron location. The difference between them is in ''substructure'' of short-range order: part of boron atoms (approximately 12%) do not occupy the vertices (so that vacancies appear) and enter the emptinesses between icosahedrons. In other words, the structure B 50 is the model basis of both amorphous phases [ru

Direct separation of short range order in intermixed nanocrystalline and amorphous phases

International Nuclear Information System (INIS)

Frenkel, Anatoly I.; Kolobov, Alexander V.; Robinson, Ian K.; Cross, Julie O.; Maeda, Yoshihito; Bouldin, Charles E.

2002-01-01

Diffraction anomalous fine-structure (DAFS) and extended x-ray absorption fine-structure (EXAFS) measurements were combined to determine short range order (SRO) about a single atomic type in a sample of mixed amorphous and nanocrystalline phases of germanium. EXAFS yields information about the SRO of all Ge atoms in the sample, while DAFS determines the SRO of only the ordered fraction. We determine that the first-shell distance distribution is bimodal; the nanocrystalline distance is the same as the bulk crystal, to within 0.01(2) A ring , but the mean amorphous Ge-Ge bond length is expanded by 0.076(19) Angstrom. This approach can be applied to many systems of mixed amorphous and nanocrystalline phases

Study of short range order in alloy of glassy metals and effect of neutron irradiation on them

International Nuclear Information System (INIS)

Habibi, S.; Banaee, N.; Salman, M.; Gupta, A.; Principi, G.

2000-04-01

In this paper, we have studied a series of glassy metals with composition Fe 78-x Ni x Si 8 B 14 with x=0, 15, 25,38,53, 58. We have used Moessbauer spectroscopy to get information about short range order and local structure in these alloys. The specimens are exposed to neutron irradiation to perturb local structure and their short range order. The hyperfine parameters obtained from spectra before and after n-irradiation and are compared

Local coordination and medium range order in molten trivalent metal chlorides: The role of screening by the chlorine component

International Nuclear Information System (INIS)

Pastore, G.; Tosi, M.P.

1995-11-01

Earlier work has identified the metal ion size R M as a relevant parameter in determining the evolution of the liquid structure of trivalent metal chlorides across the series from LaCl 3 (R M approx. 1.4 A) to AlCl 3 (R M approx. 0.8 A). Here we highlight the structural role of the chlorines by contrasting the structure of fully equilibrated melts with that of disordered systems obtained by quenching the chlorine component. Main attention is given to how the suppression of screening of the polyvalent ions by the chlorines changes trends in the local liquid structure (first neighbour coordination and partial radial distribution functions) and in the intermediate range order (first sharp diffraction peak in the partial structure factors). The main microscopic consequences of structural quenching of the chlorine component are a reduction in short range order and an enhancement of intermediate range order in the metal ion component, as well as the suppression of a tendency to molecular-type states at the lower end of the range of R M . (author). 23 refs, 6 figs

Medium range order and structural relaxation in As–Se network glasses through FSDP analysis

International Nuclear Information System (INIS)

Golovchak, R.; Lucas, P.; Oelgoetz, J.; Kovalskiy, A.; York-Winegar, J.; Saiyasombat, Ch; Shpotyuk, O.; Feygenson, M.; Neuefeind, J.; Jain, H.

2015-01-01

Synchrotron X-ray diffraction and neutron scattering studies are performed on As–Se glasses in two states: as-prepared (rejuvenated) and aged for ∼27 years. The first sharp diffraction peak (FSDP) obtained from the structure factor data as a function of composition and temperature indicates that the cooperative processes that are responsible for structural relaxation do not affect FSDP. The results are correlated with the composition dependence of the complex heat capacity of the glasses and concentration of different structural fragments in the glass network. The comparison of structural information shows that density fluctuations, which were thought previously to have a significant contribution to FSDP, have much smaller effect than the cation–cation correlations, presence of ordered structural fragments or cage molecules. - Highlights: • Aged and non-aged As–Se glasses are studied with XRD and neutron scattering. • Compositional and temperature dependences of FSDP are analyzed. • FSDP parameters are correlated with (non)isothermal structural relaxation data

Medium range order and structural relaxation in As–Se network glasses through FSDP analysis

Energy Technology Data Exchange (ETDEWEB)

Golovchak, R., E-mail: holovchakr@apsu.edu [Department of Physics and Astronomy, Austin Peay State University, Clarksville, TN 37044 (United States); Lucas, P. [Department of Materials Science and Engineering, University of Arizona, Tucson, AZ 85712 (United States); Oelgoetz, J.; Kovalskiy, A.; York-Winegar, J. [Department of Physics and Astronomy, Austin Peay State University, Clarksville, TN 37044 (United States); Saiyasombat, Ch [Department of Materials Science and Engineering, Lehigh University, 5 East Packer Avenue, Bethlehem, PA 18015-3195 (United States); Shpotyuk, O. [Institute of Physics, Jan Dlugosz University of Czestochowa, al. Armii Krajowej 13/15, Czestochowa 42200 (Poland); Feygenson, M.; Neuefeind, J. [Chemical and Engineering Materials Division, Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Jain, H. [Department of Materials Science and Engineering, Lehigh University, 5 East Packer Avenue, Bethlehem, PA 18015-3195 (United States)

2015-03-01

Synchrotron X-ray diffraction and neutron scattering studies are performed on As–Se glasses in two states: as-prepared (rejuvenated) and aged for ∼27 years. The first sharp diffraction peak (FSDP) obtained from the structure factor data as a function of composition and temperature indicates that the cooperative processes that are responsible for structural relaxation do not affect FSDP. The results are correlated with the composition dependence of the complex heat capacity of the glasses and concentration of different structural fragments in the glass network. The comparison of structural information shows that density fluctuations, which were thought previously to have a significant contribution to FSDP, have much smaller effect than the cation–cation correlations, presence of ordered structural fragments or cage molecules. - Highlights: • Aged and non-aged As–Se glasses are studied with XRD and neutron scattering. • Compositional and temperature dependences of FSDP are analyzed. • FSDP parameters are correlated with (non)isothermal structural relaxation data.

Long-Range Order and Fractality in the Structure and Organization of Eukaryotic Genomes

Science.gov (United States)

Polychronopoulos, Dimitris; Tsiagkas, Giannis; Athanasopoulou, Labrini; Sellis, Diamantis; Almirantis, Yannis

2014-12-01

The late Professor J.S. Nicolis always emphasized, both in his writings and in presentations and discussions with students and friends, the relevance of a dynamical systems approach to biology. In particular, viewing the genome as a "biological text" captures the dynamical character of both the evolution and function of the organisms in the form of correlations indicating the presence of a long-range order. This genomic structure can be expressed in forms reminiscent of natural languages and several temporal and spatial traces l by the functioning of dynamical systems: Zipf laws, self-similarity and fractality. Here we review several works of our group and recent unpublished results, focusing on the chromosomal distribution of biologically active genomic components: Genes and protein-coding segments, CpG islands, transposable elements belonging to all major classes and several types of conserved non-coding genomic elements. We report the systematic appearance of power-laws in the size distribution of the distances between elements belonging to each of these types of functional genomic elements. Moreover, fractality is also found in several cases, using box-counting and entropic scaling.We present here, for the first time in a unified way, an aggregative model of the genomic dynamics which can explain the observed patterns on the grounds of known phenomena accompanying genome evolution. Our results comply with recent findings about a "fractal globule" geometry of chromatin in the eukaryotic nucleus.

Self-ordered, controlled structure nanoporous membranes using constant current anodization.

Science.gov (United States)

Lee, Kwan; Tang, Yun; Ouyang, Min

2008-12-01

We report a constant current (CC) based anodization technique to fabricate and control structure of mechanically stable anodic aluminum oxide (AAO) membranes with a long-range ordered hexagonal nanopore pattern. For the first time we show that interpore distance (Dint) of a self-ordered nanopore feature can be continuously tuned over a broad range with CC anodization and is uniquely defined by the conductivity of sulfuric acid as electrolyte. We further demonstrate that this technique can offer new degrees of freedom for engineering planar nanopore structures by fine tailoring the CC based anodization process. Our results not only facilitate further understanding of self-ordering mechanism of alumina membranes but also provide a fast, simple (without requirement of prepatterning or preoxide layer), and flexible methodology for controlling complex nanoporous structures, thus offering promising practical applications in nanotechnology.

Elastic properties and short-range structural order in mixed network former glasses.

Science.gov (United States)

Wang, Weimin; Christensen, Randilynn; Curtis, Brittany; Hynek, David; Keizer, Sydney; Wang, James; Feller, Steve; Martin, Steve W; Kieffer, John

2017-06-21

Elastic properties of alkali containing glasses are of great interest not only because they provide information about overall structural integrity but also they are related to other properties such as thermal conductivity and ion mobility. In this study, we investigate two mixed-network former glass systems, sodium borosilicate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)SiO 2 ] and sodium borogermanate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)GeO 2 ] glasses. By mixing network formers, the network topology can be changed while keeping the network modifier concentration constant, which allows for the effect of network structure on elastic properties to be analyzed over a wide parametric range. In addition to non-linear, non-additive mixed-glass former effects, maxima are observed in longitudinal, shear and Young's moduli with increasing atomic number density. By combining results from NMR spectroscopy and Brillouin light scattering with a newly developed statistical thermodynamic reaction equilibrium model, it is possible to determine the relative proportions of all network structural units. This new analysis reveals that the structural characteristic predominantly responsible for effective mechanical load transmission in these glasses is a high density of network cations coordinated by four or more bridging oxygens, as it provides for establishing a network of covalent bonds among these cations with connectivity in three dimensions.

Magnetic susceptibility as a method of investigation of short-range order in strongly nonstoichiometric carbides

International Nuclear Information System (INIS)

Nazarova, S.Z.; Gusev, A.I.

2001-01-01

Magnetic susceptibility in disordered and ordered carbides of transition metals (M = Ti, Zr, Hf, Nb, Ta) was studied, the results are generalized. It was ascertained that the change in carbide susceptibility induced by deviation from stoichiometry stems from specific features of electronic spectra of the compounds. The use of magnetic susceptibility for determining structural disorder-order transitions is discussed. It is shown that change in the contribution made by orbital paramagnetism, resulting from short-range order formation, is the reason of decrease in susceptibility of nonstoichiometric carbides during the ordering. Experimentally obtained data on susceptibility permitted evaluating short- and far-range order parameters in NbC y , TaC y , TiC y and HfC y carbides [ru

Intermediate-range chemical ordering of cations in molten RbCl-AgCl

Energy Technology Data Exchange (ETDEWEB)

Tahara, S. [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan); Research and Utilization Division, Japan Synchrotron Radiation Research Institute (JASRI, SPring-8), Hyogo 679-5198 (Japan); Kawakita, Y. [J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195 (Japan); Shimakura, H. [Faculty of Pharmacy, Niigata University of Pharmacy and Applied Life Sciences, Niigata 956-8603 (Japan); Ohara, K. [Research and Utilization Division, Japan Synchrotron Radiation Research Institute (JASRI, SPring-8), Hyogo 679-5198 (Japan); Fukami, T. [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan); Takeda, S. [Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 812-8581 (Japan)

2015-07-28

A first sharp diffraction peak (FSDP) is observed in the X-ray total structure factor of a molten mixture of RbCl-AgCl, while both pure melts of RbCl and AgCl do not exhibit FSDP individually. Molecular dynamics simulations were performed to investigate the origin of the FSDP with the polarizable ion model (PIM). Coexistence of covalent Ag–Cl and ionic Rb–Cl bonds leads the system to evolve intermediate range ordering, which is simulated by introducing the induced polarization in different ways between Ag–Cl with fully polarizable treatment based on Vashishta-Raman potential and Rb–Cl with suppression over-polarization in the nearest neighbor contribution based on Born-Meyer potential. The partial structure factors for both the Ag–Ag and Rb–Rb correlations, S{sub AgAg}(Q) and S{sub RbRb}(Q), show a positive contribution to the FSDP, while S{sub AgRb}(Q) for the Ag–Rb correlation exhibits a negative contribution, indicating that Ag and Rb ions are distributed in an alternating manner within the intermediate-range length scale. The origin of the intermediate-range chemical ordering of cations can be ascribed to the preferred direction of the dipole moments of anions in the PIM.

Intermediate-range chemical ordering of cations in molten RbCl-AgCl

International Nuclear Information System (INIS)

Tahara, S.; Kawakita, Y.; Shimakura, H.; Ohara, K.; Fukami, T.; Takeda, S.

2015-01-01

A first sharp diffraction peak (FSDP) is observed in the X-ray total structure factor of a molten mixture of RbCl-AgCl, while both pure melts of RbCl and AgCl do not exhibit FSDP individually. Molecular dynamics simulations were performed to investigate the origin of the FSDP with the polarizable ion model (PIM). Coexistence of covalent Ag–Cl and ionic Rb–Cl bonds leads the system to evolve intermediate range ordering, which is simulated by introducing the induced polarization in different ways between Ag–Cl with fully polarizable treatment based on Vashishta-Raman potential and Rb–Cl with suppression over-polarization in the nearest neighbor contribution based on Born-Meyer potential. The partial structure factors for both the Ag–Ag and Rb–Rb correlations, S AgAg (Q) and S RbRb (Q), show a positive contribution to the FSDP, while S AgRb (Q) for the Ag–Rb correlation exhibits a negative contribution, indicating that Ag and Rb ions are distributed in an alternating manner within the intermediate-range length scale. The origin of the intermediate-range chemical ordering of cations can be ascribed to the preferred direction of the dipole moments of anions in the PIM

Influence of short range ordering and clustering on transport properties

International Nuclear Information System (INIS)

Vigier, G.; Pelletier, J.M.

1982-01-01

The influence of short range ordering and clustering phenomena on the electrical resistivity p and the thermopower S is investigated both theoretically and experimentally. According to the considered alloys either increases or decreases of transport properties may be observed when deviations from a random distribution of solute atoms occur. These observations are explained with a model based on free electrons and Born approximations the importance of the potential choice is underlined; two kinds of description of the structure factor are investigated. A good semiquantitative agreement is obtained between computed results and experimental observations

Atomic size effects on local coordination and medium range order in molten trivalent metal chlorides

International Nuclear Information System (INIS)

Tatlipinar, H.; Akdeniz, Z.; Pastore, G.

1992-08-01

Structural correlations in molten trivalent metal chlorides are evaluated as functions of the metal ion size R M across the range from LaCl 3 (R M approx. 1.4 A) to AlCl 3 (R M approx. 0.8 A), using a charged soft-sphere model and the hypernetted chain approximation. Main attention is given to trends in the local liquid structure (partial radial distribution functions, coordination numbers and bond lengths) and in the intermediate range order (first sharp diffraction peak in the number-number and partial structure factors). The trend towards fourfold local coordination of the metal ions, the stabilization of their first-neighbour chlorine cage and the growth of medium range order are found to proceed in parallel as the size of the metal ion is allowed to decrease at constant number density and temperature. A tendency to molecular-type local structure and liquid-vapour phase separation is found within the hypernetted chain scheme at small metal ion sizes corresponding to AlCl 3 and is emphasized by decreasing the number density of the fluid. The predicted molecular units are rather strongly distorted Al 2 Cl 6 dimers, in agreement with observation. The calculated structural trends for other trichlorides are compared with diffraction and transport data. (author). 17 refs, 8 figs, 1 tab

Impact of medium-range order on the glass transition in liquid Ni-Si alloys

Science.gov (United States)

Lü, Y. J.; Entel, P.

2011-09-01

We study the thermophysical properties and structure of liquid Ni-Si alloys using molecular dynamics simulations. The liquid Ni-5% and 10%Si alloys crystallize to form the face-centered cubic (Ni) at 900 and 850 K, respectively, and the glass transitions take place in Ni-20% and 25%Si alloys at about 700 K. The temperature-dependent self-diffusion coefficients and viscosities exhibit more pronounced non-Arrhenius behavior with the increase of Si content before phase transitions, indicating the enhanced glass-forming ability. These appearances of thermodynamic properties and phase transitions are found to closely relate to the medium-range order clusters with the defective face-centered cubic structure characterized by both local translational and orientational order. This locally ordered structure tends to be destroyed by the addition of more Si atoms, resulting in a delay of nucleation and even glass transition instead.

A statistical-thermodynamic model for ordering phenomena in thin film intermetallic structures

International Nuclear Information System (INIS)

Semenova, Olga; Krachler, Regina

2008-01-01

Ordering phenomena in bcc (110) binary thin film intermetallics are studied by a statistical-thermodynamic model. The system is modeled by an Ising approach that includes only nearest-neighbor chemical interactions and is solved in a mean-field approximation. Vacancies and anti-structure atoms are considered on both sublattices. The model describes long-range ordering and simultaneously short-range ordering in the thin film. It is applied to NiAl thin films with B2 structure. Vacancy concentrations, thermodynamic activity profiles and the virtual critical temperature of order-disorder as a function of film composition and thickness are presented. The results point to an important role of vacancies in near-stoichiometric and Ni-rich NiAl thin films

A NEUTRON DIFFRACTION DETERMINATION OF SHORT RANGE ORDER IN A Ni63.7Zr36.3 GLASS

OpenAIRE

Bellissent , R.; Bigot , J.; Calvayrac , Y.; Lefebvre , S.; Quivy , A.

1985-01-01

A precise determination of the three partial structure factors for the eutectic composition Ni63.7Zr36.3 has been carried out using neutron diffraction on three isotopically substituted glasses. The use of a "zero alloy" yields a direct determination of the Bhatia-Thornton structure factor SCC. Evidence for the existence of strong chemical short-range order and a clear size effect is obtained. Due to this chemical order, the partial structure factors cannot be consistent with the ones calcula...

Positional short-range order in the nematic phase of n BABAs

Science.gov (United States)

Usha Deniz, K.; Pepy, G.; Parette, G.; Keller, P.

1991-10-01

The positional short-range order, SRO ⊥, perpendicular to the nematic director n̂ has been studied in the fibre-type nematics, nBABAs, by neutron diffraction. SRO ⊥ is found to be dependent on other types of nematic short-range order but not on the orientational long-range order.

Structure of ordered and disordered α-brass

International Nuclear Information System (INIS)

Mu''ller, S.; Zunger, Alex

2001-01-01

Alloys of copper and zinc (brass) have been widely used since Neolithic times due to the discovery that unlike regular copper this alloy can be worked ''cold'' around a 3:1 copper-to-zinc ratio. While it is now known that the as-grown system is a disordered fcc solid solution, no 3:1 ordered phase has yet been directly observed even though the negative mixing enthalpy of the disordered alloy suggests ordering tendencies. Moreover, neutron scattering experiments have been deduced that this disordered alloy contains peculiar chains of Zn atoms. We have expressed the first-principles calculated total energy of general Cu-Zn fcc-lattice configurations using a mixed-space cluster expansion. Application of Monte Carlo--simulated annealing to this generalized Ising-like Hamiltonian produces the predicted low-temperature ground state as well as finite-temperature phase diagram and short-range order. We find (i) that at low temperature the disordered fcc alloy will order into the DO 23 structure, (ii) the high-temperature short-range order in close agreement with experiment, and (iii) chains of Zn atoms in the [001] direction, as seen experimentally. Furthermore, our model allows a detailed study of the influence and importance of strain on the phase stability

Magnetism and atomic short-range order in Ni-Rh alloys

Science.gov (United States)

Carnegie, D. W., Jr.; Claus, H.

1984-07-01

Low-field ac susceptibility measurements of Ni-Rh samples of various concentrations are presented. Giant effects of the metallurgical state on the magnetic ordering temperature are associated with changes in the degree of atomic short-range order. By careful control of this degree of short-range order, it is possible to demonstrate the existence of a spin-glass state in Ni-Rh alloys.

Anomalous X-ray scattering studies of short-, intermediate- and extended-range order in glasses

International Nuclear Information System (INIS)

Price, D.L.; Saboungi, M.L.; Armand, P.; Cox, D.E.

1998-01-01

The authors present the formalism of anomalous x-ray scattering as applied to partial structure analysis of disordered materials, and give an example of how the technique has been applied, together with that of neutron diffraction, to investigate short-, intermediate- and extended-range order in vitreous germania and rubidium germanate

A medium range order structural connection to the configurational heat capacity of borate-silicate mixed glasses.

Science.gov (United States)

Liu, Hao; Smedskjaer, Morten M; Tao, Haizheng; Jensen, Lars R; Zhao, Xiujian; Yue, Yuanzheng

2016-04-28

It has been reported that the configurational heat capacity (C(p,conf)) first increases and then becomes saturated with increasing B2O3/SiO2 ratio in borate-silicate mixed glasses. Through Raman spectroscopy measurements, we have, in this work, found an implication for the intermediate range order (IRO) structural connection to the composition dependence of the C(p,conf) of borate-silicate mixed glasses. In the silica-rich compositions, the C(p,conf) rapidly increases with increasing B2O3 content. This is attributed to the increase of the content of the B-O-Si network units ([B2Si2O8](2-)) and 6-membered borate rings with 1 or 2 B(4). In the boron-rich compositions, the C(p,conf) is almost constant, independent of the increase in the B2O3/SiO2 ratio. This is likely attributed to the counteraction between the decrease of the fraction of two types of metaborate groups and the increase of the fraction of other borate superstructural units (particularly 6-membered borate rings). The overall results suggest that the glasses containing more types of superstructural units have a larger C(p,conf).

Order and disorder in the local and long-range structure of the spin-glass pyrochlore, Tb{sub 2}Mo{sub 2}O{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Jiang, Yu; Huq, Ashfia; Booth, Corwin H.; Ehlers, Georg; Greedan, John E.; Gardner, Jason S.

2011-02-11

To understand the origin of the spin-glass state in molybdate pyrochlores, the structure of Tb{sub 2}Mo{sub 2}O{sub 7} is investigated using two techniques: the long-range lattice structure was measured using neutron powder diffraction (NPD), and local structure information was obtained from the extended x-ray absorption fine structure (EXAFS) technique. While the long-range structure appears generally well ordered, enhanced mean-squared site displacements on the O(1) site and the lack of temperature dependence of the strongly anisotropic displacement parameters for both the Mo and O(1) sites indicate some disorder exists. Likewise, the local structure measurements indicate some Mo-Mo and Tb-O(1) nearest-neighbor disorder exists, similar to that found in the related spin-glass pyrochlore, Y{sub 2}Mo{sub 2}O{sub 7}. Although the freezing temperature in Tb{sub 2}Mo{sub 2}O{sub 7}, 25 K, is slightly higher than in Y{sub 2}Mo{sub 2}O{sub 7}, 22 K, the degree of local pair distance disorder is actually less in Tb{sub 2}Mo{sub 2}O{sub 7}. This apparent contradiction is considered in light of the interactions involved in the freezing process.

Methods for studying short-range order in solid binary solutions

International Nuclear Information System (INIS)

Beranger, Gerard

1969-12-01

The short range order definition and its characteristic parameters are first recalled. The different methods to study the short range order are then examined: X ray diffusion, electrical resistivity, specific heat and thermoelectric power, neutron diffraction, electron spin resonance, study of thermodynamic and mechanical properties. The theory of the X ray diffraction effects due to short range order and the subsequent experimental method are emphasized. The principal results obtained from binary Systems, by the different experimental techniques, are reported and briefly discussed. The Au-Cu, Li-Mg, Au-Ni and Cu-Zn Systems are moreover described. (author) [fr

Formation and transformation of a short range ordered iron carbonate precursor

DEFF Research Database (Denmark)

Dideriksen, Knud; Frandsen, Cathrine; Bovet, Nicolas

2015-01-01

(II) with varying pH produced broad peaks in X-ray diffraction and contained dominantly Fe and CO3 when probed with X-ray photoelectron spectroscopy. Reduced pair distribution function (PDF) analysis shows only peaks corresponding to interatomic distances below 15Å, reflecting a material with no long range...... structural order. Moreover, PDF peak positions differ from those for known iron carbonates and hydroxides. Mössbauer spectra also deviate from those expected for known iron carbonates and suggest a less crystalline structure. These data show that a previously unidentified iron carbonate precursor phase...... formed. Its coherent scattering domains determined from PDF analysis are slightly larger than for amorphous calcium carbonate, suggesting that the precursor could be nanocrystalline. Replica exchange molecular dynamics simulations of Fe-carbonate polynuclear complexes yield PDF peak positions that agree...

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

Science.gov (United States)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

Fluctuation microscopy: a probe of medium range order

International Nuclear Information System (INIS)

Treacy, M M J; Gibson, J M; Fan, L; Paterson, D J; McNulty, I

2005-01-01

Fluctuation microscopy is a hybrid diffraction-imaging technique that detects medium range order in amorphous materials by examining spatial fluctuations in coherent scattering. These fluctuations appear as speckle in images and diffraction patterns. The volume of material contributing to the speckle is determined by the point-spread function (the resolution) of the imaging optics and the sample thickness. The spatial periodicities being probed are related to the diffraction vector. Statistical analysis of the speckle allows the random and non-random (ordered) contributions to be discriminated. The image resolution that gives the maximum speckle contrast, as determined by the normalized variance of the image intensity, is determined by the characteristic length scale of the ordering. Because medium range ordering length scales can extend out to about the tenth coordination shell, fluctuation microscopy tends to be a low image resolution technique. This review presents the kinematical scattering theory underpinning fluctuation microscopy and a description of fluctuation electron microscopy as it has been employed in the transmission electron microscope for studying amorphous materials. Recent results using soft x-rays for studying nanoscale materials are also presented. We summarize outstanding issues and point to possible future directions for fluctuation microscopy as a technique

A first-principles study of short range order in Cu-Zn

International Nuclear Information System (INIS)

Slutter, M.; Turchi, P.E.A.; Johnson, D.D.; Nicholson, D.M.; Stocks, G.M.; Pinski, F.J.

1990-01-01

Recently, measurements of short-range order (SRO) diffuse neutron scattering intensity have been performed on quenched Cu-Zn alloys with 22.4 to 31.1 atomic percent (a/o) Zn, and pair interactions were obtained by inverse Monte Carlo simulation. These results are compared to SRO intensities and effective pair interactions obtained from first-principles electronic structure calculations. The theoretical SRO intensities were calculated with the cluster variation method (CVM) in the tetrahedron-octahedron approximation with first-principles pain interactions as input. More generally, phase stability in the Cu-Zn alloy system is discussed, using ab-initio energetic properties

Long-range order in canary song.

Science.gov (United States)

Markowitz, Jeffrey E; Ivie, Elizabeth; Kligler, Laura; Gardner, Timothy J

2013-01-01

Bird songs range in form from the simple notes of a Chipping Sparrow to the rich performance of the nightingale. Non-adjacent correlations can be found in the syntax of some birdsongs, indicating that the choice of what to sing next is determined not only by the current syllable, but also by previous syllables sung. Here we examine the song of the domesticated canary, a complex singer whose song consists of syllables, grouped into phrases that are arranged in flexible sequences. Phrases are defined by a fundamental time-scale that is independent of the underlying syllable duration. We show that the ordering of phrases is governed by long-range rules: the choice of what phrase to sing next in a given context depends on the history of the song, and for some syllables, highly specific rules produce correlations in song over timescales of up to ten seconds. The neural basis of these long-range correlations may provide insight into how complex behaviors are assembled from more elementary, stereotyped modules.

Long-range order in InAsSb

Science.gov (United States)

Jen, H. R.; Ma, K. Y.; Stringfellow, G. B.

1989-03-01

Results are presented of transmission electron diffraction (TED) observations, demonstrating, for the first time, a CuPt-type ordering in InAs(1-x)Sb(x) alloys, over a wide range of x values (from x = 0.22 to 0.88). The InAsSb alloys were prepared by OMVPE on (001) oriented undoped InSb or InAs substrates. The ordering-induced spots on the TED patterns show the highest intensity for x of about 0.5 and the lowest intensity toward each binary end compound. Only two of the four variants are formed during growth. In some areas, the degree of order for these two variants, 1/2(-1 1 1) and 1/2(1 -1 1), is equal, and in other areas, one variant dominates.

Rescue dose orders as an alternative to range orders: an evidence-based practice project.

Science.gov (United States)

Yi, Cassia

2015-06-01

Relief of pain is a fundamental aspect of optimal patient care. However, pain management in the inpatient setting is often constrained by concerns related to regulatory oversight, particularly with regard to the use of opioid dose range orders. These concerns can inadvertently result in the development of policies and practices that can negatively impact the health care team's ability to deliver optimal and individualized pain management. An evidence-based practice project was undertaken to address concerns about regulatory oversight of pain management processes by changing the way pain was managed in a large academic hospital setting. A novel pain management approach using rescue dose medications was established as an alternative to opioid dose range orders. The use of the rescue dose protocol was successfully implemented. Outcomes included an overall reduction in the administration of inappropriate intravenous opioids and opioid-acetaminophen combination medications, with a subsequent increase in single-entity first-line opioid analgesics. Rescue dose protocols may offer an alternative to opioid dose range orders as a means of effectively managing pain. Copyright © 2015 American Society of PeriAnesthesia Nurses. Published by Elsevier Inc. All rights reserved.

Reduced-order computational model in nonlinear structural dynamics for structures having numerous local elastic modes in the low-frequency range. Application to fuel assemblies

International Nuclear Information System (INIS)

Batou, A.; Soize, C.; Brie, N.

2013-01-01

Highlights: • A ROM of a nonlinear dynamical structure is built with a global displacements basis. • The reduced order model of fuel assemblies is accurate and of very small size. • The shocks between grids of a row of seven fuel assemblies are computed. -- Abstract: We are interested in the construction of a reduced-order computational model for nonlinear complex dynamical structures which are characterized by the presence of numerous local elastic modes in the low-frequency band. This high modal density makes the use of the classical modal analysis method not suitable. Therefore the reduced-order computational model is constructed using a basis of a space of global displacements, which is constructed a priori and which allows the nonlinear dynamical response of the structure observed on the stiff part to be predicted with a good accuracy. The methodology is applied to a complex industrial structure which is made up of a row of seven fuel assemblies with possibility of collisions between grids and which is submitted to a seismic loading

Reduced-order computational model in nonlinear structural dynamics for structures having numerous local elastic modes in the low-frequency range. Application to fuel assemblies

Energy Technology Data Exchange (ETDEWEB)

Batou, A., E-mail: anas.batou@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Soize, C., E-mail: christian.soize@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Brie, N., E-mail: nicolas.brie@edf.fr [EDF R and D, Département AMA, 1 avenue du général De Gaulle, 92140 Clamart (France)

2013-09-15

Highlights: • A ROM of a nonlinear dynamical structure is built with a global displacements basis. • The reduced order model of fuel assemblies is accurate and of very small size. • The shocks between grids of a row of seven fuel assemblies are computed. -- Abstract: We are interested in the construction of a reduced-order computational model for nonlinear complex dynamical structures which are characterized by the presence of numerous local elastic modes in the low-frequency band. This high modal density makes the use of the classical modal analysis method not suitable. Therefore the reduced-order computational model is constructed using a basis of a space of global displacements, which is constructed a priori and which allows the nonlinear dynamical response of the structure observed on the stiff part to be predicted with a good accuracy. The methodology is applied to a complex industrial structure which is made up of a row of seven fuel assemblies with possibility of collisions between grids and which is submitted to a seismic loading.

Stability of medium range order in Al-based metallic glass compacted by severe plastic deformation

Energy Technology Data Exchange (ETDEWEB)

Kovács, Zs.; Henits, P. [Department of Materials Physics, Eötvös University, P.O.B. 32, H-1518 Budapest (Hungary); Varga, L.K. [Research Institute for Solid state Physics and Optics, Hungarian Academy of Sciences, P.O.B. 49, H-1525 Budapest (Hungary); Schafler, E. [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, A-1090 Vienna (Austria); Révész, Á., E-mail: reveszadam@ludens.elte.hu [Department of Materials Physics, Eötvös University, P.O.B. 32, H-1518 Budapest (Hungary)

2013-06-05

Highlights: ► High pressure torsion has been applied to produce low-porosity bulk Al-based amorphous specimens. ► The compacted disks possess higher hardness than the original glass. ► Mechanical and thermal impacts have only minor effects on the glassy structure. ► Medium range order is an inherent feature of the amorphous state. -- Abstract: High pressure torsion has successfully been applied to produce low-porosity, bulk specimens from Al-based metallic glass ribbons (Al{sub 85}Y{sub 8}Ni{sub 5}Co{sub 2}, Al{sub 85}Ce{sub 8}Ni{sub 5}Co{sub 2} and Al{sub 85}Gd{sub 8}Ni{sub 5}Co{sub 2}). The compacted disks possess higher hardness than the original glass and have substantial glass fraction with nanocrystalline precipitations. Mechanical and thermal impacts have only minor effects on the glassy structure as demonstrated by the stability of the X-ray diffraction halo positions. Unchanged halos reveal that medium range order is a key characteristic of the amorphous state.

Target recognition of ladar range images using even-order Zernike moments.

Science.gov (United States)

Liu, Zheng-Jun; Li, Qi; Xia, Zhi-Wei; Wang, Qi

2012-11-01

Ladar range images have attracted considerable attention in automatic target recognition fields. In this paper, Zernike moments (ZMs) are applied to classify the target of the range image from an arbitrary azimuth angle. However, ZMs suffer from high computational costs. To improve the performance of target recognition based on small samples, even-order ZMs with serial-parallel backpropagation neural networks (BPNNs) are applied to recognize the target of the range image. It is found that the rotation invariance and classified performance of the even-order ZMs are both better than for odd-order moments and for moments compressed by principal component analysis. The experimental results demonstrate that combining the even-order ZMs with serial-parallel BPNNs can significantly improve the recognition rate for small samples.

How Noniridescent Colors Are Generated by Quasi-ordered Structures of Bird Feathers

Energy Technology Data Exchange (ETDEWEB)

Noh, Heeso; Liew, Seng Fatt; Saranathan, Vinodkumar; Mochrie, Simon G.J.; Prum, Richard O.; Dufresne, Eric R.; Cao, Hui (Yale)

2012-03-26

We investigate the mechanism of structural coloration by quasi-ordered nanostructures in bird feather barbs. Small-angle X-ray scattering (SAXS) data reveal the structures are isotropic and have short-range order on length scales comparable to optical wavelengths. We perform angle-resolved reflection and scattering spectrometry to fully characterize the colors under directional and omni-directional illumination of white light. Under directional lighting, the colors change with the angle between the directions of illumination and observation. The angular dispersion of the primary peaks in the scattering/reflection spectra can be well explained by constructive interference of light that is scattered only once in the quasi-ordered structures. Using the Fourier power spectra of structure from the SAXS data we calculate optical scattering spectra and explain why the light scattering peak is the highest in the backscattering direction. Under omni-directional lighting, colors from the quasi-ordered structures are invariant with the viewing angle. The non-iridescent coloration results from the isotropic nature of structures instead of strong backscattering.

Long range order in the ground state of two-dimensional antiferromagnets

International Nuclear Information System (INIS)

Neves, E.J.; Perez, J.F.

1985-01-01

The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

Inertial-range structure of Gross–Pitaevskii turbulence within a spectral closure approximation

International Nuclear Information System (INIS)

Yoshida, Kyo; Arimitsu, Toshihico

2013-01-01

The inertial-range structure of turbulence obeying the Gross–Pitaevskii equation, the equation of motion for quantum fluids, is analyzed by means of a spectral closure approximation. It is revealed that, for the energy-transfer range, the spectrum of the order parameter field ψ obeys k −2 law for k ≪ k * and k −1 law for k ≫ k * , where k * is the wavenumber where the characteristic timescales associated with linear and nonlinear terms are of the same order. It is also shown that, for the particle-number-transfer range, the spectrum obeys k −1 law for k ≪ k *, n and k −1/3 law for k ≫ k *,n , where k *,n is the wavenumber corresponding to k * in the particle-number-transfer range. (paper)

Structure of short-range-ordered iron(III)-precipitates formed by iron(II) oxidation in water containing phosphate, silicate, and calcium

Science.gov (United States)

Voegelin, A.; Frommer, J.; Vantelon, D.; Kaegi, R.; Hug, S. J.

2009-04-01

The oxidation of Fe(II) in water leads to the formation of Fe(III)-precipitates that strongly affect the fate of nutrients and contaminants in natural and engineered systems. Examples include the cycling of As in rice fields irrigated with As-rich groundwater or the treatment of drinking water for As removal. Knowledge of the types of Fe(III)-precipitates forming in such systems is essential for the quantitative modeling of nutrient and contaminant dynamics and for the optimization of water purification techniques on the basis of a mechanistic understanding of the relevant biogeochemical processes. In this study, we investigated the local coordination of Fe, P, and Ca in Fe(III)-precipitates formed by aeration of synthetic Fe(II)-containing groundwater with variable composition (pH 7, 2-30 mg/L Fe(II), 2-20 mg/L phosphate-P, 2-20 mg/L silicate-Si, 8 mM Na-bicarbonate or 2.5 mM Ca-&1.5 mM Mg-bicarbonate). After 4 hours of oxidation, Fe(III)-precipitates were collected on 0.2 µm nylon filters and dried. The precipitates were analyzed by Fe K-edge EXAFS (XAS beamline, ANKA, Germany) and by P and Ca K-edge XANES spectroscopy (LUCIA beamline, SLS, Switzerland). The Fe K-edge EXAFS spectra indicated that local Fe coordination in the precipitates systematically shifted with water composition. As long as water contained P, mainly short-range-ordered Fe(III)-phosphate formed (with molar P/Fe ~0.5). In the absence of P, Fe(III) precipitated as hydrous ferric oxide at high Si/Fe>0.5, as ferrihydrite at intermediate Si/Fe, and mainly as lepidocrocite at Si/Fe<0.2. Analysis of the EXAFS by shell-fitting indicated that Fe(III)-phosphates mainly contained mono- or oligomeric (edge- or corner-sharing) Fe and that the linkage between neighboring Fe(III)-octahedra changed from predominantly edge-sharing in Si-rich hydrous ferric oxide to edge- and corner-sharing in ferrihydrite. Electron microscopic data showed that changes in local precipitate structure were systematically

Communication: Anomalous temperature dependence of the intermediate range order in phosphonium ionic liquids

International Nuclear Information System (INIS)

Hettige, Jeevapani J.; Kashyap, Hemant K.; Margulis, Claudio J.

2014-01-01

In a recent article by the Castner and Margulis groups [Faraday Discuss. 154, 133 (2012)], we described in detail the structure of the tetradecyltrihexylphosphonium bis(trifluoromethylsulfonyl)-amide ionic liquid as a function of temperature using X-ray scattering, and theoretical partitions of the computationally derived structure function. Interestingly, and as opposed to the case in most other ionic-liquids, the first sharp diffraction peak or prepeak appears to increase in intensity as temperature is increased. This phenomenon is counter intuitive as one would expect that intermediate range order fades as temperature increases. This Communication shows that a loss of hydrophobic tail organization at higher temperatures is counterbalanced by better organization of polar components giving rise to the increase in intensity of the prepeak

Computer generated structures of grain boundaries in Li2-type ordered alloys

International Nuclear Information System (INIS)

DeHosson, J.Th.M.; Pestman, B.J.; Schapink, F.W.; Tichelaar, F.D.

1988-01-01

In recent years, the influence of the establishment of long-range order in cubic alloys on the structure of grain boundaries in Li 2 alloys has been considered. Thus, for example, for the Σ = 5 (310) tilt boundary the various possible structures have been investigated that are generated upon ordering, starting from plausible structures in the disordered state. However, apart from some rough energy estimates based upon nearest neighbor interactions, no reliable energy calculations have been performed of these different possible structures. In this paper, computer calculations based upon interatomic pair potentials constructed in such a way that the Li 2 structure is stable with respect to disordering, are reported for the Σ = 5 (310) boundary. The relative stability of various possible structures, with associated different boundary compositions, has been investigated

Intermediate-range structure of amorphous GeSe{sub 2} alloy

Energy Technology Data Exchange (ETDEWEB)

Murakami, Y. [Department of Material and Biological Chemistry, Faculty of Science, Yamagata University, Yamagata 990-8560 (Japan)], E-Mail: su105@kdeve.kj.yamagata-u.ac.jp; Usuki, T. [Department of Material and Biological Chemistry, Faculty of Science, Yamagata University, Yamagata 990-8560 (Japan); Sakurai, M. [Institute for Material Research, Tohoku University, Sendai 980-8577 (Japan); Kohara, S. [Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 769-5198 (Japan)

2007-03-25

Neutron and high-energy X-ray diffraction measurements have been carried out at KENS-KEK and SPring-8, in order to investigate detailed structures of amorphous GeSe{sub 2} prepared by the rapid quenching method. Considerable intermediate-range ordering is evident from the presence of a first sharp diffraction peak at low magnetides of the scattering vector. Well-defined first and second peaks are found at around 2.36 and 3.90 A in the pair distribution function g(r). A small shoulder related to the existence of edge-sharing tetrahedral units is observed at a shorter r side of the second peak in g(r). Partial distribution functions, partial structure factors and bond-angle distributions can be obtained by Reverse Monte Carlo simulation. Results suggest that there are homo-polar bonds in tetrahedral structural units, and then the glass network is constructed by not only corner-sharing but also edge-sharing tetrahedra.

Short-to-Medium-Range Order and Atomic Packing in Zr48Cu36Ag8Al8 Bulk Metallic Glass

Directory of Open Access Journals (Sweden)

Yong Xu

2016-10-01

Full Text Available Due to its excellent glass-forming ability (GFA, the Zr48Cu36Al8Ag8 bulk metallic glass (BMG is of great importance in glass transition investigations and new materials development. However, due to the lack of detailed structural information, the local structure and atomic packing of this alloy is still unknown. In this work, synchrotron measurement and reverse Monte Carlo simulation are performed on the atomic configuration of a Zr-based bulk metallic glass. The local structure is characterized in terms of bond pairs and Voronoi tessellation. It is found that there are mainly two types of bond pairs in the configuration, as the body-centered cubic (bcc-type and icosahedral (ico-type bond pairs. On the other hand, the main polyhedra in the configuration are icosahedra and the bcc structure. That is, the bcc-type bond pairs, together with the ico-type bond pairs, form the bcc polyhedra, introducing the distortion in bcc clusters in short range. However, in the medium range, the atoms formed linear or planar structures, other than the tridimensional clusters. That is, the medium-range order in glass is of 1D or 2D structure, suggesting the imperfect ordered packing feature.

Short range order and phase separation in Ti-rich Ti-Al alloys

International Nuclear Information System (INIS)

Liew, H.J.

1999-01-01

of the reaction over a range of scales, from the atomic level on which order occurs through to large scale precipitates. Ti-15at%Al displays a phase separation mechanism involving both ordering and chemical phase decomposition which occurs in a time and temperature range that is readily accessible experimentally. Hence this alloy is an appropriate model system on which to conduct fundamental investigations into a complex decomposition mechanism and its kinetics. Both experimental and modelling results show that short range order develops rapidly in the alloy, and is followed by the formation and growth of congruent long range ordered regions of DO 19 structure. At a later stage composition variations form and increase in amplitude through a spinodal mechanism. From these findings, it cannot be ruled out that the observed decomposition sequence is due solely to the kinetics of ordering being more rapid than those of chemical phase separation. However, there are some indications which suggest that a thermodynamic criterion is operating, such that the onset of chemical phase separation occurs only after ordering has been achieved to some extent. The observed mechanism is fully consistent in appearance with the class of reactions known as conditional spinodals. (author)

Correlation of optical energy gap with the nearest neighbour short range order in amorphous V2O5 films

International Nuclear Information System (INIS)

Dhawan, Sahil; Vedeshwar, Agnikumar G; Tandon, R P

2011-01-01

The optical and structural properties of well characterized vacuum-evaporated amorphous V 2 O 5 films were studied in the thickness range 5-500 nm. The structural analyses show that V-O, O-O and V-V nearest neighbour distances defining the short range order vary nonlinearly with film thickness. The optical absorption shows thickness-dependent energy gap (E g ) and the nonlinear behaviour of thickness-dependent E g is similar to that of nearest neighbour distance with film thickness. The E g correlates linearly very well with all the three nearest neighbour distances. The variation of E g with film thickness is attributed to the residual stress in the film which causes the changes in short range order. The change in E g corresponding to the change in V-O distance was found to be 35 eV nm -1 . This change is almost three times of that with V-V distance.

Natural gels: crystal-chemistry of short range ordered components in Al, Fe, and Si systems

International Nuclear Information System (INIS)

Ildefonse, Ph.; Calas, G.

1997-01-01

In this review, the most important inorganic natural gels are presented: opal, aluminosilicate (allophanes) and hydrous iron oxides and silicates. It is demonstrated that natural gels are ordered at the atomic scale. In allophanes, Al is distributed between octahedral and tetrahedral sites. The amount of Al increases as Al/Si ratio decreases. Si-rich allophane have a local structure around Al and Si very different of that is known in kaolinite or halloysite. Transformation of Si-rich allophanes to crystallized minerals implies dissolution-recrystallization processes. On the contrary, in iron silicate with Fe/Si = 0.72, Si and Fe environments are close to those found in nontronite. The gel transformation to Fe-smectite may occur by long range ordering during ageing. In ferric silicate gels, the similarity of local structure around Fe in poorly ordered precursors and what is known in crystallized minerals suggests a solid transformation during ageing. This difference between iron and aluminium is mainly due to the ability of Al to enter both tetrahedral and octahedral sites, while the affinity of iron for octahedral sites is higher at low temperature

Well-ordered structure of methylene blue monolayers on Au(111) surface: electrochemical scanning tunneling microscopy studies.

Science.gov (United States)

Song, Yonghai; Wang, Li

2009-02-01

Well-ordered structure of methylene blue (MB) monolayers on Au(111) surface has been successfully obtained by controlling the substrate potential. Electrochemical scanning tunneling microscopy (ECSTM) examined the monolayers of MB on Au(111) in 0.1 M HClO(4) and showed long-range ordered, interweaved arrays of MB with quadratic symmetry on the substrate in the potential range of double-layer charging. High-resolution ECSTM image further revealed the details of the MB monolayers structure of c(5 x 5 radical 3)rect and the flat-lying orientation of ad-molecules. The dependence of molecular organization on the substrate potential and the formation mechanism of well-ordered structure on Au(111) surface were investigated in detail. The obtained well-ordered structure at the interface between a metal and an aqueous electrolyte might possibly be used as high-density device for signal memory and templates for the advanced nanopatterning of surfaces. (c) 2008 Wiley-Liss, Inc.

Stochastic reduced-order model for an automotive vehicle in presence of numerous local elastic modes in the low-frequency range

OpenAIRE

Arnoux , A.; Batou , Anas; Soize , Christian; Gagliardini , L.

2012-01-01

International audience; This paper is devoted to the construction of a stochastic reduced-order model for dynamical structures having a high modal density in the low-frequency range, such as an automotive vehicle. This type of structure is characterized by the fact that it exhibits, in the low-frequency range, not only the classical global elastic modes but also numerous local elastic modes which cannot easily be separated from the global elastic modes. An approach has recently been proposed ...

Observation of field-induced long-range order in disordered Sr14Cu24O41

International Nuclear Information System (INIS)

Ohsugi, S.; Matsumoto, S.; Kitaoka, Y.; Matsuda, M.; Uehara, M.; Nagata, T.; Akimitsu, J.

2004-01-01

Field-induced magnetic order in a structural disordered single-crystal Sr 14 Cu 24 O 41 (Sr 14 -B) has been observed in the Cu-nuclear magnetic resonance (NMR) measurements for the ladder sites below 20 K under the magnetic field H∼11 T. For the Zhang Rice (ZR) sites in the chains, the spectrum splits below 20 K due to an appearance of the internal field, whereas that of less disordered Sr 14 -A does not. This gives an evidence of three-dimensional (3D) long-range (LR) ordering in Sr 14 -B below T N ∼20 K under H∼11 T

Long range order and giant components of quantum random graphs

CERN Document Server

Ioffe, D

2006-01-01

Mean field quantum random graphs give a natural generalization of classical Erd\\H{o}s-R\\'{e}nyi percolation model on complete graph $G_N$ with $p =\\beta /N$. Quantum case incorporates an additional parameter $\\lambda\\geq 0$, and the short-long range order transition should be studied in the $(\\beta ,\\lambda)$-quarter plane. In this work we explicitly compute the corresponding critical curve $\\gamma_c$, and derive results on two-point functions and sizes of connected components in both short and long range order regions. In this way the classical case corresponds to the limiting point $(\\beta_c ,0) = (1,0)$ on $\\gamma_c$.

Electronic structure of disordered alloys - I: self-consistent cluster CPA incorporating off-diagonal disorder and short-range order

International Nuclear Information System (INIS)

Kumar, V.; Mookerjee, A.; Srivastava, V.K.

1980-09-01

We have developed here a self-consistent coherent potential approximation generalized to take into account effect of clusters. Off-diagonal disorder and short-range order are taken into account. A graphical method married to the recursion technique, enables us to work on realistic three-dimensional lattices. Calculations are shown for a binary alloy on a diamond lattice. (author)

Higher Order Analysis of Turbulent Changes Found in the ELF Range Electric Field Plasma Before Major Earthquakes

Science.gov (United States)

Kosciesza, M.; Blecki, J. S.; Parrot, M.

2014-12-01

We report the structure function analysis of changes found in electric field in the ELF range plasma turbulence registered in the ionosphere over epicenter region of major earthquakes with depth less than 40 km that took place during 6.5 years of the scientific mission of the DEMETER satellite. We compare the data for the earthquakes for which we found turbulence with events without any turbulent changes. The structure functions were calculated also for the Polar CUSP region and equatorial spread F region. Basic studies of the turbulent processes were conducted with use of higher order spectra and higher order statistics. The structure function analysis was performed to locate and check if there are intermittent behaviors in the ionospheres plasma over epicenter region of the earthquakes. These registrations are correlated with the plasma parameters measured onboard DEMETER satellite and with geomagnetic indices.

Short-range order studies in nonstoichiometric transition metal carbides and nitrides by neutron diffuse scattering

International Nuclear Information System (INIS)

Priem, Thierry

1988-01-01

Short-range order in non-stoichiometric transition metal carbides and nitrides (TiN 0.82 , TiC 0.64 , TiC 0.76 , NbC 0.73 and NbC 0.83 ) was investigated by thermal neutron diffuse scattering on G4-4 (L.L.B - Saclay) and D10 (I.L.L. Grenoble) spectrometers. From experimental measurements, we have found that metalloid vacancies (carbon or nitrogen) prefer the f.c.c. third neighbour positions. Ordering interaction energies were calculated within the Ising model framework by three approximations: mean field (Clapp and Moss formula), Monte-Carlo simulation, Cluster variation Method. The energies obtained by the two latter methods are very close, and in qualitative agreement with theoretical values calculated from the band structure. Theoretical phase diagrams were calculated from these ordering energies for TiN x and TiC x ; three ordered structures were predicted, corresponding to compositions Ti 6 N 5 Ti 2 C and Ti 3 C 2 . On the other hand, atomic displacements are induced by vacancies. The metal first neighbours were found to move away from a vacancy, whereas the second neighbours move close to it. Near neighbour atomic displacements were theoretically determined by the lattice statics formalism with results in good agreement with experiment. (author) [fr

Structural study of liquids with strong short-range correlation in the atomic distribution

International Nuclear Information System (INIS)

Uzuki, Kenji

1976-01-01

Structure factors of liquids and amorphous solids having a relatively high degree of ordering in their short-range structures have been measured over a wide range of scattering vectors by means of the T-O-F neutron diffraction using epithermal pulsed neutrons generated by an electron linear accelerator. It has been shown in the case of liquid CS 2 that the size and shape of a molecule existing in the liquid phase are determined from the behaviour of the structure factor in the range of high scattering vectors, and that the structure factor in the region of low scattering vectors informs on inter-molecular orientational and center-center correlations in the liquid state. Moreover, based on highly resoluted radial distribution functions, a free rotating chain model has been discussed for chain molecules contained in liquid Se, and a splitting of the nearest neighbour Pd-Pd and Pd-Si correlation has been clearly found in the amorphous Pdsub(0.8) - Sisub(0.2) alloy. (orig./HK) [de

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

Energy Technology Data Exchange (ETDEWEB)

Li, T. T., E-mail: li48@llnl.gov; Bayu Aji, L. B.; Heo, T. W.; Kucheyev, S. O.; Campbell, G. H. [Materials Science Division, Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, California 94551 (United States); Santala, M. K. [Mechanical, Industrial, and Manufacturing Engineering, Oregon State University, 204 Rogers Hall, Corvallis, Oregon 97331 (United States)

2016-05-30

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar{sup +} ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. The propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

International Nuclear Information System (INIS)

Li, T. T.; Bayu Aji, L. B.; Heo, T. W.; Kucheyev, S. O.; Campbell, G. H.; Santala, M. K.

2016-01-01

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar"+ ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. The propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

Monte Carlo simulation of atomic short range order and cluster formation in two dimensional model alloys

International Nuclear Information System (INIS)

Rojas T, J.; Instituto Peruano de Energia Nuclear, Lima; Manrique C, E.; Torres T, E.

2002-01-01

Using monte Carlo simulation have been carried out an atomistic description of the structure and ordering processes in the system Cu-Au in a two-dimensional model. The ABV model of the alloy is a system of N atoms A and B, located in rigid lattice with some vacant sites. In the model we assume pair wise interactions between nearest neighbors with constant ordering energy J = 0,03 eV. The dynamics was introduced by means of a vacancy that exchanges of place with any atom of its neighbors. The simulations were carried out in a square lattice with 1024 and 4096 particles, using periodic boundary conditions to avoid border effects. We calculate the first two parameters of short range order of Warren-Cowley as function of the concentration and temperature. It was also studied the probabilities of formation of different atomic clusters that consist of 9 atoms as function of the concentration of the alloy and temperatures in a wide range of values. In some regions of temperature and concentration it was observed compositional and thermal polymorphism

Variable ordering structures in vector optimization

CERN Document Server

Eichfelder, Gabriele

2014-01-01

This book provides an introduction to vector optimization with variable ordering structures, i.e., to optimization problems with a vector-valued objective function where the elements in the objective space are compared based on a variable ordering structure: instead of a partial ordering defined by a convex cone, we see a whole family of convex cones, one attached to each element of the objective space. The book starts by presenting several applications that have recently sparked new interest in these optimization problems, and goes on to discuss fundamentals and important results on a wide ra

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States

Science.gov (United States)

De Nardis, Jacopo; Panfil, Miłosz

2018-05-01

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Fungal biomineralization of montmorillonite and goethite to short-range-ordered minerals

Science.gov (United States)

Li, Huan; Hu, Shuijin; Polizzotto, Matthew L.; Chang, Xiaoli; Shen, Qirong; Ran, Wei; Yu, Guanghui

2016-10-01

Highly reactive nano-scale minerals, e.g., short-range-ordered minerals (SROs) and other nanoparticles, play an important role in soil carbon (C) retention. Yet, the mechanisms that govern biomineralization from bulk minerals to highly reactive nano-scale minerals remain largely unexplored, which critically hinders our efforts toward managing nano-scale minerals for soil C retention. Here we report the results from a study that explores structural changes during Aspergillus fumigatus Z5 transformation of montmorillonite and goethite to SROs. We examined the morphology and structure of nano-scale minerals, using high-resolution transmission electron microscopy, time-resolved solid-state 27Al and 29Si NMR, and Fe K-edge X-ray absorption fine structure spectroscopy combined with two dimensional correlation spectroscopy (2D COS) analysis. Our results showed that after a 48-h cultivation of montmorillonite and goethite with Z5, new biogenic intracellular and extracellular reactive nano-scale minerals with a size of 3-5 nm became abundant. Analysis of 2D COS further suggested that montmorillonite and goethite were the precursors of the dominant biogenic nano-scale minerals. Carbon 1s near edge X-ray absorption fine structure (NEXAFS) spectra and their deconvolution results demonstrated that during fungus Z5 growth, carboxylic C (288.4-289.1 eV) was the dominant organic group, accounting for approximately 34% and 59% in the medium and aggregates, respectively. This result suggested that high percentage of the production of organic acids during the growth of Z5 was the driving factor for structural changes during biomineralization. This is, to the best of our knowledge, the first report of the structural characterization of nano-scale minerals by 2D COS, highlighting its potential to elucidate biomineralization pathways and thus identify the precursors of nano-scale minerals.

Short-Range-Order for fcc-based Binary Alloys Revisited from Microscopic Geometry

Science.gov (United States)

Yuge, Koretaka

2018-04-01

Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective atomic radius. Although we have a number of theoretical approaches to quantitatively estimate SRO at given temperatures, it is still unclear to systematically understand trends in SRO for binary alloys in terms of geometric character, e.g., effective atomic radius for constituents. Since chemical effect plays significant role on SRO, it has been believed that purely geometric character cannot capture the SRO trends. Despite these considerations, based on the density functional theory (DFT) calculations on fcc-based 28 equiatomic binary alloys, we find that while conventional Goldschmidt or DFT-based atomic radius for constituents have no significant correlation with SRO, atomic radius for specially selected structure, constructed purely from information about underlying lattice, can successfully capture the magnitude of SRO. These facts strongly indicate that purely geometric information of the system plays central role to determine characteristic disordered structure.

The interplay of long-range magnetic order and single-ion anisotropy in rare earth nickel germanides

International Nuclear Information System (INIS)

Islam, Z.

1999-01-01

This dissertation is concerned with the interplay of long-range order and anisotropy in the tetragonal RNi 2 Ge 2 (R = rare earth) family of compounds. Microscopic magnetic structures were studied using both neutron and x-ray resonant exchange scattering (XRES) techniques. The magnetic structures of Tb, Dy, Eu and Gd members have been determined using high-quality single-crystal samples. This work has correlated a strong Fermi surface nesting to the magnetic ordering in the RNi 2 Ge 2 compounds. Generalized susceptibility, χ 0 (q), calculations found nesting to be responsible for both incommensurate ordering wave vector in GdNi 2 Ge 2 , and the commensurate structure in EuNi 2 Ge 2 . A continuous transition from incommensurate to commensurate magnetic structures via band filling is predicted. The surprisingly higher T N in EuNi 2 Ge 2 than that in GdNi 2 Ge 2 is also explained. Next, all the metamagnetic phases in TbNi 2 Ge 2 with an applied field along the c axis have been characterized with neutron diffraction measurements. A mixed phase model for the first metamagnetic structure consisting of fully-saturated as well as reduced-moment Tb ions is presented. The moment reduction may be due to moment instability which is possible if the exchange is comparable to the low-lying CEF level splitting and the ground state is a singlet. In such a case, certain Tb sites may experience a local field below the critical value needed to reach saturation

Large magnetoelectric coupling in magnetically short-range ordered Bi₅Ti₃FeO₁₅ film.

Science.gov (United States)

Zhao, Hongyang; Kimura, Hideo; Cheng, Zhenxiang; Osada, Minoru; Wang, Jianli; Wang, Xiaolin; Dou, Shixue; Liu, Yan; Yu, Jianding; Matsumoto, Takao; Tohei, Tetsuya; Shibata, Naoya; Ikuhara, Yuichi

2014-06-11

Multiferroic materials, which offer the possibility of manipulating the magnetic state by an electric field or vice versa, are of great current interest. However, single-phase materials with such cross-coupling properties at room temperature exist rarely in nature; new design of nano-engineered thin films with a strong magneto-electric coupling is a fundamental challenge. Here we demonstrate a robust room-temperature magneto-electric coupling in a bismuth-layer-structured ferroelectric Bi₅Ti₃FeO₁₅ with high ferroelectric Curie temperature of ~1000 K. Bi₅Ti₃FeO₁₅ thin films grown by pulsed laser deposition are single-phase layered perovskit with nearly (00l)-orientation. Room-temperature multiferroic behavior is demonstrated by a large modulation in magneto-polarization and magneto-dielectric responses. Local structural characterizations by transmission electron microscopy and Mössbauer spectroscopy reveal the existence of Fe-rich nanodomains, which cause a short-range magnetic ordering at ~620 K. In Bi₅Ti₃FeO₁₅ with a stable ferroelectric order, the spin canting of magnetic-ion-based nanodomains via the Dzyaloshinskii-Moriya interaction might yield a robust magneto-electric coupling of ~400 mV/Oe·cm even at room temperature.

Development of ductile long-range ordered alloys for fusion reactor systems

International Nuclear Information System (INIS)

Liu, C.T.

1979-01-01

A series of Fe-base ordered alloys with compositions (Fe,Ni,Co) 3 V are developed for fusion reactor applications. The alloys from cubic ordered structure similar to AuCu 3 below their critical ordering temperature. The alloys in the ordered state are ductile with elongation in excess of 35% at room temperture. Tensile tests of the ordered alloys at elevated temperatures indicate an unusually attractive mechanical behavior. Their strength, instead of decreasing as with conventional alloys, increases with temperature because of ordering effects. As a result, the ordered alloys are much stronger than 316 stainless steel, particularly at elevated temperatures

A novel 2nd-order bandpass MFSS filter with miniaturized structure

Directory of Open Access Journals (Sweden)

C. Y. Fang

2015-08-01

Full Text Available In order to effectively obtain a miniaturized structure and good filtering properties, we propose a novel 2nd-order bandpass metamaterial frequency selective surface (MFSS filter which contains two capacitive layers and one inductive layer, where there are multi-loop metallic patches as shunt capacitor C and planar wire grids as series inductor L respectively. Unlike the traditional operation way—the tuned elements used in resonant surface approximately equal to one wavelength in circumference and the structure thickness with a spacing of a quarter wavelength apart, by changing the value of L and C and matching multilayer dielectric to adjust the LC coupling resonance and the resonance impedance respectively, the proposed MFSS filter can achieves a miniatured structure with ideal bandpass properties. Measurement results of the fabricated prototype of the bandpass filter (BPF indicate that the dimension of the tuned element on resonant surface is approximately 0.025 wavelength, i.e., 0.025λ. At the same time, the filter has the stable center frequency of f0 = 1.53GHz and the transmittance of T ⩾ 96.3% and high Q-value for the TE/TM wave polarization at various incidence angles. The novel 2nd-order bandpass MFSS filter with miniaturized structure not only can decrease structure dimension, but also has a wide range of applications to microwave and infrared band.

Fractional order analysis of Sephadex gel structures: NMR measurements reflecting anomalous diffusion

Science.gov (United States)

Magin, Richard L.; Akpa, Belinda S.; Neuberger, Thomas; Webb, Andrew G.

2011-12-01

We report the appearance of anomalous water diffusion in hydrophilic Sephadex gels observed using pulse field gradient (PFG) nuclear magnetic resonance (NMR). The NMR diffusion data was collected using a Varian 14.1 Tesla imaging system with a home-built RF saddle coil. A fractional order analysis of the data was used to characterize heterogeneity in the gels for the dynamics of water diffusion in this restricted environment. Several recent studies of anomalous diffusion have used the stretched exponential function to model the decay of the NMR signal, i.e., exp[-( bD) α], where D is the apparent diffusion constant, b is determined the experimental conditions (gradient pulse separation, durations and strength), and α is a measure of structural complexity. In this work, we consider a different case where the spatial Laplacian in the Bloch-Torrey equation is generalized to a fractional order model of diffusivity via a complexity parameter, β, a space constant, μ, and a diffusion coefficient, D. This treatment reverts to the classical result for the integer order case. The fractional order decay model was fit to the diffusion-weighted signal attenuation for a range of b-values (0 < b < 4000 s mm -2). Throughout this range of b values, the parameters β, μ and D, were found to correlate with the porosity and tortuosity of the gel structure.

Spectral properties of an extended Hubbard ladder with long range anti-ferromagnetic order

Science.gov (United States)

Yang, Chun; Feiguin, Adrian

We study the spectral properties of a Hubbard ladder with anti-ferromagnetic long range order by introducing a staggered Heisenberg interaction that decays algebraically. Unlike an alternating field or the t -Jz model, our problem preserves both SU (2) and translational invariance. We solve the problem with the time-dependent density matrix renormalization group and analyze the binding between holons and spinons and the structure of the elementary excitations. We discuss the implications in the context of the 2D Hubbard model at, and away from half-filling by using cluster perturbation theory (CPT). AF acknowledges the U.S. Department of Energy, Office of Basic Energy Sciences, for support under Grant DE-SC0014407.

Structural Orders of Wheat Starch Do Not Determine the In Vitro Enzymatic Digestibility.

Science.gov (United States)

Wang, Shujun; Wang, Shaokang; Liu, Lu; Wang, Shuo; Copeland, Les

2017-03-01

In this study, we elucidated the underlying mechanisms that are responsible for the rate-limiting step for wheat starch digestion. Wheat starch samples with a degree of gelatinization (DG) ranging from 0 to 100% were prepared. As DG increased, the ordered structures of the starch were disrupted increasingly. In contrast, almost all of the increase in the rate and extent of in vitro enzymatic digestion coincided with a DG of only 6% and a minor loss of structural order. As DG increased beyond 6%, digestibility of the starch increased only slightly. We propose that the access and binding of enzymes to starch is greatly increased with only a small DG, which is followed by the simultaneous hydrolysis of crystalline and amorphous areas in gelatinized starch. In vitro enzymatic digestibility of starch was determined predominantly by enzyme binding to starch rather than the ordered structures of starch.

Infrared spectroscopy as a tool to characterise starch ordered structure--a joint FTIR-ATR, NMR, XRD and DSC study.

Science.gov (United States)

Warren, Frederick J; Gidley, Michael J; Flanagan, Bernadine M

2016-03-30

Starch has a heterogeneous, semi-crystalline granular structure and the degree of ordered structure can affect its behaviour in foods and bioplastics. A range of methodologies are employed to study starch structure; differential scanning calorimetry, (13)C nuclear magnetic resonance, X-ray diffraction and Fourier transform infrared spectroscopy (FTIR). Despite the appeal of FTIR as a rapid, non-destructive methodology, there is currently no systematically defined quantitative relationship between FTIR spectral features and other starch structural measures. Here, we subject 61 starch samples to structural analysis, and systematically correlate FTIR spectra with other measures of starch structure. A hydration dependent peak position shift in the FTIR spectra of starch is observed, resulting from increased molecular order, but with complex, non-linear behaviour. We demonstrate that FTIR is a tool that can quantitatively probe short range interactions in starch structure. However, the assumptions of linear relationships between starch ordered structure and peak ratios are overly simplistic. Copyright © 2015 Elsevier Ltd. All rights reserved.

The interplay of long-range magnetic order and single-ion anisotropy in rare earth nickel germanides

Energy Technology Data Exchange (ETDEWEB)

Islam, Z.

1999-05-10

This dissertation is concerned with the interplay of long-range order and anisotropy in the tetragonal RNi{sub 2}Ge{sub 2} (R = rare earth) family of compounds. Microscopic magnetic structures were studied using both neutron and x-ray resonant exchange scattering (XRES) techniques. The magnetic structures of Tb, Dy, Eu and Gd members have been determined using high-quality single-crystal samples. This work has correlated a strong Fermi surface nesting to the magnetic ordering in the RNi{sub 2}Ge{sub 2} compounds. Generalized susceptibility, {chi}{sub 0}(q), calculations found nesting to be responsible for both incommensurate ordering wave vector in GdNi{sub 2}Ge{sub 2}, and the commensurate structure in EuNi{sub 2}Ge{sub 2}. A continuous transition from incommensurate to commensurate magnetic structures via band filling is predicted. The surprisingly higher T{sub N} in EuNi{sub 2}Ge{sub 2} than that in GdNi{sub 2}Ge{sub 2} is also explained. Next, all the metamagnetic phases in TbNi{sub 2}Ge{sub 2} with an applied field along the c axis have been characterized with neutron diffraction measurements. A mixed phase model for the first metamagnetic structure consisting of fully-saturated as well as reduced-moment Tb ions is presented. The moment reduction may be due to moment instability which is possible if the exchange is comparable to the low-lying CEF level splitting and the ground state is a singlet. In such a case, certain Tb sites may experience a local field below the critical value needed to reach saturation.

Structural partitioning of complex structures in the medium-frequency range. An application to an automotive vehicle

Science.gov (United States)

Kassem, M.; Soize, C.; Gagliardini, L.

2011-02-01

In a recent work [ Journal of Sound and Vibration 323 (2009) 849-863] the authors presented an energy-density field approach for the vibroacoustic analysis of complex structures in the low and medium frequency ranges. In this approach, a local vibroacoustic energy model as well as a simplification of this model were constructed. In this paper, firstly an extension of the previous theory is performed in order to include the case of general input forces and secondly, a structural partitioning methodology is presented along with a set of tools used for the construction of a partitioning. Finally, an application is presented for an automotive vehicle.

Local structural ordering in surface-confined liquid crystals

Science.gov (United States)

Śliwa, I.; Jeżewski, W.; Zakharov, A. V.

2017-06-01

The effect of the interplay between attractive nonlocal surface interactions and attractive pair long-range intermolecular couplings on molecular structures of liquid crystals confined in thin cells with flat solid surfaces has been studied. Extending the McMillan mean field theory to include finite systems, it has been shown that confining surfaces can induce complex orientational and translational ordering of molecules. Typically, local smectic A, nematic, and isotropic phases have been shown to coexist in certain temperature ranges, provided that confining cells are sufficiently thick, albeit finite. Due to the nonlocality of surface interactions, the spatial arrangement of these local phases can display, in general, an unexpected complexity along the surface normal direction. In particular, molecules located in the vicinity of surfaces can still be organized in smectic layers, even though nematic and/or isotropic order can simultaneously appear in the interior of cells. The resulting surface freezing of smectic layers has been confirmed to occur even for rather weak surface interactions. The surface interactions cannot, however, prevent smectic layers from melting relatively close to system boundaries, even when molecules are still arranged in layers within the central region of the system. The internal interfaces, separating individual liquid-crystal phases, are demonstrated here to form fronts of local finite-size transitions that move across cells under temperature changes. Although the complex molecular ordering in surface confined liquid-crystal systems can essentially be controlled by temperature variations, specific thermal properties of these systems, especially the nature of the local transitions, are argued to be strongly conditioned to the degree of molecular packing.

On the structure of order domains

DEFF Research Database (Denmark)

Geil, Olav; Pellikaan, Ruud

2002-01-01

The notion of an order domain is generalized. The behaviour of an order domain by taking a subalgebra, the extension of scalars, and the tensor product is studied. The relation of an order domain with valuation theory, Gröbner algebras, and graded structures is given. The theory of Gröbner bases...... for order domains is developed and used to show that the factor ring theorem and its converse, the presentation theorem, hold. The dimension of an order domain is related to the rank of its value semigroup....

Correlating Structural Order with Structural Rearrangement in Dusty Plasma Liquids: Can Structural Rearrangement be Predicted by Static Structural Information?

Science.gov (United States)

Su, Yen-Shuo; Liu, Yu-Hsuan; I, Lin

2012-11-01

Whether the static microstructural order information is strongly correlated with the subsequent structural rearrangement (SR) and their predicting power for SR are investigated experimentally in the quenched dusty plasma liquid with microheterogeneities. The poor local structural order is found to be a good alarm to identify the soft spot and predict the short term SR. For the site with good structural order, the persistent time for sustaining the structural memory until SR has a large mean value but a broad distribution. The deviation of the local structural order from that averaged over nearest neighbors serves as a good second alarm to further sort out the short time SR sites. It has the similar sorting power to that using the temporal fluctuation of the local structural order over a small time interval.

The topological long range order in QCD. Applications to heavy ion collisions and cosmology

Directory of Open Access Journals (Sweden)

Zhitnitsky Ariel R.

2015-01-01

Full Text Available We argue that the local violation of P invariance in heavy ion collisions is a consequence of the long range topological order which is inherent feature of strongly coupled QCD. A similar phenomenon is known to occur in some topologically ordered condensed matter systems with a gap. We also discuss possible cosmological applications of this long range order in strongly coupled gauge theories. In particular, we argue that the de Sitter behaviour might be dynamically generated as a result of the long range order. In this framework the inflaton is an auxiliary field which effectively describes the dynamics of topological sectors in a gauge theory in the expanding universe, rather than a new dynamical degree of freedom.

Loss of long-range magnetic order in a nanoparticle assembly due to random anisotropy

International Nuclear Information System (INIS)

Binns, C; Howes, P B; Baker, S H; Marchetto, H; Potenza, A; Steadman, P; Dhesi, S S; Roy, M; Everard, M J; Rushforth, A

2008-01-01

We have used soft x-ray photoemission electron microscopy (XPEEM) combined with x-ray magnetic circular dichroism (XMCD) and DC SQUID (superconducting quantum interference device) magnetometry to probe the magnetic ground state in Fe thin films produced by depositing size-selected gas-phase Fe nanoparticles with a diameter of 1.7 nm (∼200 atoms) onto Si substrates. The depositions were carried out in ultrahigh vacuum conditions and thicknesses of the deposited film in the range 5-50 nm were studied. The magnetometry data are consistent with the film forming a correlated super-spin glass with a magnetic correlation length ∼5 nm. The XPEEM magnetic maps from the cluster-assembled films were compared to those for a conventional thin Fe film with a thickness of 20 nm produced by a molecular beam epitaxy (MBE) source. Whereas a normal magnetic domain structure is observed in the conventional MBE thin film, no domain structure could be observed in any of the nanoparticle films down to the resolution limit of the XMCD based XPEEM (100 nm) confirming the ground state indicated by the magnetometry measurements. This observation is consistent with the theoretical prediction that an arbitrarily weak random anisotropy field will destroy long-range magnetic order

Short-range order in Fe-based metallic glasses: Wide-angle X-ray scattering studies

International Nuclear Information System (INIS)

Babilas, Rafał; Hawełek, Łukasz; Burian, Andrzej

2014-01-01

The local atomic structure of the Fe 80 B 20 , Fe 70 Nb 10 B 20 and Fe 62 Nb 8 B 30 glasses prepared in the form of ribbons has been studied by wide-angle X-ray scattering. Structural information about the amorphous ribbons has been derived from analysis of the radial distribution functions using the least-squares curve-fitting method. The obtained structural parameters indicate that Fe–Fe, Fe–B, Fe–Nb and Nb–B contributions are involved in the near-neighbor coordination spheres. The possible similarities of the local atomic arrangement in the investigated glasses and the crystalline Fe 3 B, Fe 23 B 6 and bcc Fe structures are also discussed. - Graphical abstract: Pair distribution functions (a) and best-fit model and experimental radial distribution functions for Fe 80 B 20 (b), Fe 70 Nb 10 B 20 (c) and Fe 62 Nb 8 B 30 (d) metallic glasses. - Highlights: • The short-range ordering in the Fe-based metallic glasses is presented. • The results of RDF function have been analyzed using the least-squares method. • The Fe–Fe, Fe–B, Fe–Nb or Nb–B contributions are involved in coordination spheres. • The structural unit is distorted triangular prism containing B, Fe or Nb atoms. • Similarities of atomic arrangement in glassy and crystalline structures are discussed

Chemical and topological short-range order in metallic glasses

International Nuclear Information System (INIS)

Vincze, I.; Schaafsma, A.S.; Van der Woude, F.; Kemeny, T.; Lovas, A.

1980-10-01

Moessbauer spectroscopy is applied to the study of chemical short-range order in (Fe,Ni)B metallic glasses. It is found that the atomic arrangement in melt-quenched glasses closely resembles that of the crystalline counterparts (Fe 3 B is tetragonal, Ni 3 B is orthorombic). The distribution of transition metal atoms is not random at high Ni concentrations: Ni atoms prefer a neighbourhood with a higher boron coordination. (P.L.)

Electron spin resonance for the detection of long-range spin nematic order

Science.gov (United States)

Furuya, Shunsuke C.; Momoi, Tsutomu

2018-03-01

Spin nematic phase is a quantum magnetic phase characterized by a quadrupolar order parameter. Since the quadrupole operators are directly coupled to neither the magnetic field nor the neutron, currently, it is an important issue to develop a method for detecting the long-range spin nematic order. In this paper, we propose that electron spin resonance (ESR) measurements enable us to detect the long-range spin nematic order. We show that the frequency of the paramagnetic resonance peak in the ESR spectrum is shifted by the ferroquadrupolar order parameter together with other quantities. The ferroquadrupolar order parameter is extractable from the angular dependence of the frequency shift. In contrast, the antiferroquadrupolar order parameter is usually invisible in the frequency shift. Instead, the long-range antiferroquadrupolar order yields a characteristic resonance peak in the ESR spectrum, which we call a magnon-pair resonance peak. This resonance corresponds to the excitation of the bound magnon pair at the wave vector k =0 . Reflecting the condensation of bound magnon pairs, the field dependence of the magnon-pair resonance frequency shows a singular upturn at the saturation field. Moreover, the intensity of the magnon-pair resonance peak shows a characteristic angular dependence and it vanishes when the magnetic field is parallel to one of the axes that diagonalize the weak anisotropic interactions. We confirm these general properties of the magnon-pair resonance peak in the spin nematic phase by studying an S =1 bilinear-biquadratic model on the square lattice in the linear flavor-wave approximation. In addition, we argue applications to the S =1/2 frustrated ferromagnets and also the S =1/2 orthogonal dimer spin system SrCu2(BO3)2, both of which are candidate materials of spin nematics. Our theory for the antiferroquadrupolar ordered phase is consistent with many features of the magnon-pair resonance peak experimentally observed in the low

Compressed Data Structures for Range Searching

DEFF Research Database (Denmark)

Bille, Philip; Gørtz, Inge Li; Vind, Søren Juhl

2015-01-01

matrices and web graphs. Our contribution is twofold. First, we show how to compress geometric repetitions that may appear in standard range searching data structures (such as K-D trees, Quad trees, Range trees, R-trees, Priority R-trees, and K-D-B trees), and how to implement subsequent range queries...... on the compressed representation with only a constant factor overhead. Secondly, we present a compression scheme that efficiently identifies geometric repetitions in point sets, and produces a hierarchical clustering of the point sets, which combined with the first result leads to a compressed representation...

Cooling rate dependence of structural order in Al{sub 90}Sm{sub 10} metallic glass

Energy Technology Data Exchange (ETDEWEB)

Sun, Yang [Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Ames Laboratory, US Department of Energy, Ames, Iowa 50011 (United States); Zhang, Yue; Zhang, Feng, E-mail: fzhang@ameslab.gov; Ye, Zhuo [Ames Laboratory, US Department of Energy, Ames, Iowa 50011 (United States); Ding, Zejun [Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Wang, Cai-Zhuang [Ames Laboratory, US Department of Energy, Ames, Iowa 50011 (United States); Department of Physics, Iowa State University, Ames, Iowa 50011 (United States); Ho, Kai-Ming [Hefei National Laboratory for Physical Sciences at the Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Ames Laboratory, US Department of Energy, Ames, Iowa 50011 (United States); Department of Physics, Iowa State University, Ames, Iowa 50011 (United States); International Center for Quantum Design of Functional Materials (ICQD), and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2016-07-07

The atomic structure of Al{sub 90}Sm{sub 10} metallic glass is studied using molecular dynamics simulations. By performing a long sub-T{sub g} annealing, we developed a glass model closer to the experiments than the models prepared by continuous cooling. Using the cluster alignment method, we found that “3661” cluster is the dominating short-range order in the glass samples. The connection and arrangement of “3661” clusters, which define the medium-range order in the system, are enhanced significantly in the sub-T{sub g} annealed sample as compared with the fast cooled glass samples. Unlike some strong binary glass formers such as Cu{sub 64.5}Zr{sub 35.5}, the clusters representing the short-range order do not form an interconnected interpenetrating network in Al{sub 90}Sm{sub 10,} which has only marginal glass formability.

Liquid crystalline tactoids: ordered structure, defective coalescence and evolution in confined geometries

Science.gov (United States)

Wang, Pei-Xi; MacLachlan, Mark J.

2017-12-01

Tactoids are liquid crystalline microdroplets that spontaneously nucleate from isotropic dispersions, and transform into macroscopic anisotropic phases. These intermediate structures have been found in a range of molecular, polymeric and colloidal liquid crystals. Typically only studied by polarized optical microscopy, these ordered but easily deformable microdroplets are now emerging as interesting components for structural investigations and developing new materials. In this review, we highlight the structure, property and transformation of tactoids in different compositions, but especially cellulose nanocrystals. We have selected references that illustrate the diversity and most exciting developments in tactoid research, while capturing the historical development of this field. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

Application of long-range order to predict unfolding rates of two-state proteins.

Science.gov (United States)

Harihar, B; Selvaraj, S

2011-03-01

Predicting the experimental unfolding rates of two-state proteins and models describing the unfolding rates of these proteins is quite limited because of the complexity present in the unfolding mechanism and the lack of experimental unfolding data compared with folding data. In this work, 25 two-state proteins characterized by Maxwell et al. (Protein Sci 2005;14:602–616) using a consensus set of experimental conditions were taken, and the parameter long-range order (LRO) derived from their three-dimensional structures were related with their experimental unfolding rates ln(k(u)). From the total data set of 30 proteins used by Maxwell et al. (Protein Sci 2005;14:602–616), five slow-unfolding proteins with very low unfolding rates were considered to be outliers and were not included in our data set. Except all beta structural class, LRO of both the all-alpha and mixed-class proteins showed a strong inverse correlation of r = -0.99 and -0.88, respectively, with experimental ln(k(u)). LRO shows a correlation of -0.62 with experimental ln(k(u)) for all-beta proteins. For predicting the unfolding rates, a simple statistical method has been used and linear regression equations were developed for individual structural classes of proteins using LRO, and the results obtained showed a better agreement with experimental results. Copyright © 2010 Wiley-Liss, Inc.

Medium-range order of magnetic amorphous alloys containing rare earth metals

International Nuclear Information System (INIS)

Boucher, B.

1989-01-01

The influence of nuclear order and surface layers on the magnetic order and the existence of two characteristic lengths (ξ=2π/k∼10 3 A or 10 A) have been established. The principal conclusions of theorists: concerning the abscence of infinite ferromagnetic clusters and the correlated spin glass or ferromagnet with wandering axis models are verified. The published results seem to indicate the existence of a critical temperature. The role of 3d ions in the magnetic ordering has not been extensively studied; it seems that the presence of 3d ions leads smaller correlation lengths. The Lorentzian scattering term correspond not only to spin waves but also to a static order. The origin of the L 3/2 scattering term observed in severals cases is discussed. It would be very useful to carry out measurements at lower q values so as to obtain more detailed informations concerning the nuclear or magnetic medium range order

A nonrecursive order N preconditioned conjugate gradient: Range space formulation of MDOF dynamics

Science.gov (United States)

Kurdila, Andrew J.

1990-01-01

While excellent progress has been made in deriving algorithms that are efficient for certain combinations of system topologies and concurrent multiprocessing hardware, several issues must be resolved to incorporate transient simulation in the control design process for large space structures. Specifically, strategies must be developed that are applicable to systems with numerous degrees of freedom. In addition, the algorithms must have a growth potential in that they must also be amenable to implementation on forthcoming parallel system architectures. For mechanical system simulation, this fact implies that algorithms are required that induce parallelism on a fine scale, suitable for the emerging class of highly parallel processors; and transient simulation methods must be automatically load balancing for a wider collection of system topologies and hardware configurations. These problems are addressed by employing a combination range space/preconditioned conjugate gradient formulation of multi-degree-of-freedom dynamics. The method described has several advantages. In a sequential computing environment, the method has the features that: by employing regular ordering of the system connectivity graph, an extremely efficient preconditioner can be derived from the 'range space metric', as opposed to the system coefficient matrix; because of the effectiveness of the preconditioner, preliminary studies indicate that the method can achieve performance rates that depend linearly upon the number of substructures, hence the title 'Order N'; and the method is non-assembling. Furthermore, the approach is promising as a potential parallel processing algorithm in that the method exhibits a fine parallel granularity suitable for a wide collection of combinations of physical system topologies/computer architectures; and the method is easily load balanced among processors, and does not rely upon system topology to induce parallelism.

Probing long-range structural order in SnPc/Ag(111) by umklapp process assisted low-energy angle-resolved photoelectron spectroscopy

Science.gov (United States)

Jauernik, Stephan; Hein, Petra; Gurgel, Max; Falke, Julian; Bauer, Michael

2018-03-01

Laser-based angle-resolved photoelectron spectroscopy is performed on tin-phthalocyanine (SnPc) adsorbed on silver Ag(111). Upon adsorption of SnPc, strongly dispersing bands are observed which are identified as secondary Mahan cones formed by surface umklapp processes acting on photoelectrons from the silver substrate as they transit through the ordered adsorbate layer. We show that the photoemission data carry quantitative structural information on the adsorbate layer similar to what can be obtained from a conventional low-energy electron diffraction (LEED) study. More specifically, we compare photoemission data and LEED data probing an incommensurate-to-commensurate structural phase transition of the adsorbate layer. Based on our results we propose that Mahan-cone spectroscopy operated in a pump-probe configuration can be used in the future to probe structural dynamics at surfaces with a temporal resolution in the sub-100-fs regime.

Natural nano-structures on insects - possible functions of ordered arrays characterized by atomic force microscopy

International Nuclear Information System (INIS)

Watson, G.S.; Watson, J.A.

2004-01-01

Naturally occurring nano-structures is a much-neglected, but potentially rich, source of products that meet specifications imposed by natural selection. While the pharmaceutical industry has long recognized the value of natural compounds, the emerging industries based on nanotechnology have so far made little use of 'free' technology that has been 'invented' over evolutionary time-scales and driven by the imperatives of species survival. Ordered hexagonal packed array structures on cicada (e.g., Pflatoda claripennis) and termite (e.g., family Rhinotermitidae) wings have been investigated in this study. The spacings range from 200 to 1000 nm. The structures tend to have a rounded shape at the apex and protrude some 150-350 nm out from the surface plane. Wing structures with spacings at the lower end of the range are most likely optimized to serve as an anti-reflective coating (natural 'stealth technology') but may also act as a self-cleaning coating (the Lotus effect). Structures with spacings at the upper end of the range may provide mechanical strength to prevent load failure under flight and/or aid in the aerodynamic efficiency of the insect. This study demonstrates the multi-purpose design of natural structures

Semiorders, Intervals Orders and Pseudo Orders Preference Structures in Multiple Criteria Decision Aid Methods

Directory of Open Access Journals (Sweden)

Fernández Barberis, Gabriela

2013-06-01

Full Text Available During the last decades, an important number of Multicriteria Decision Aid Methods (MCDA has been proposed to help the decision maker to select the best compromise alternative. Meanwhile, the PROMETHEE (Preference Ranking Organization Method for Enrichment Evaluations family of outranking method and their applications has attracted much attention from academics and practitioners. In this paper, an extension of these methods is presented, consisting of analyze its functioning under New Preference Structures (NPS. The preference structures taken into account are, namely: semiorders, intervals orders and pseudo orders. These structures outstandingly improve the modelization as they give more flexibility, amplitude and certainty at the preferences formulation, since they tend to abandon the Complete Transitive Comparability Axiom of Preferences in order to substitute it by the Partial Comparability Axiom of Preferences. It must be remarked the introduction of Incomparability relations to the analysis and the consideration of preference structures that accept the Indifference intransitivity. The NPS incorporation is carried out in three phases that the PROMETHEE Methodology takes in: preference structure enrichment, dominance relation enrichment and outranking relation exploitation for decision aid, in order to finally arrive at solving the alternatives ranking problem through the PROMETHEE I or the PROMETHEE II utilization, according to whether a partial ranking or a complete one, is respectively required under the NPS

Spatially ordered structures in storm clouds and fogs

International Nuclear Information System (INIS)

Shavlov, A.V.; Dzhumandzhi, V.A.

2010-01-01

The article shows the possibility of formation of the spatially ordered structures by the charged drops of water in both storm clouds and fogs. To predict the existence of the given structures there was proposed a model of interaction mechanism among the charged particles. We also estimated the influence of drop ordering onto the surface tension and the shear viscosity in clouds.

Short-range order in InSb amorphized under ion bombardment

International Nuclear Information System (INIS)

Pavlov, P.V.; Tetel'baum, D.I.; Gerasimov, A.I.

1979-01-01

The investigation of short-range order is carried out in polycrystal InSb films, irradiated with Ne + ions with E=150 keV and with the 2x10 15 ion/cm 2 dose. The data are obtained testifying to the film amorphization, the cause of which is the defect storage but not the local melting. Stability of the obtained amorphous phase at the room temperature is noted

Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes.

Science.gov (United States)

Gugliuzza, Annarosa; Perrotta, Maria Luisa; Drioli, Enrico

2016-05-16

This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes

Directory of Open Access Journals (Sweden)

Annarosa Gugliuzza

2016-05-01

Full Text Available This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

Ordered structures in rotating ultracold Bose gases

International Nuclear Information System (INIS)

Barberan, N.; Dagnino, D.; Lewenstein, M.; Osterloh, K.

2006-01-01

Two-dimentional systems of trapped samples of few cold bosonic atoms submitted to strong rotation around the perpendicular axis may be realized in optical lattices and microtraps. We investigate theoretically the evolution of ground state structures of such systems as the rotational frequency Ω increases. Various kinds of ordered structures are observed. In some cases, hidden interference patterns exhibit themselves only in the pair correlation function; in some other cases explicit broken-symmetry structures appear that modulate the density. For N<10 atoms, the standard scenario, valid for large sytems is absent, and is only gradually recovered as N increases. On the one hand, the Laughlin state in the strong rotational regime contains ordered structures much more similar to a Wigner molecule than to a fermionic quantum liquid. On the other hand, in the weak rotational regime, the possibility to obtain equilibrium states, whose density reveals an array of vortices, is restricted to the vicinity of some critical values of the rotational frequency Ω

Laser-induced short- and long-range orderings of Co nanoparticles on SiO2

International Nuclear Information System (INIS)

Favazza, C.; Trice, J.; Krishna, H.; Kalyanaraman, R.; Sureshkumar, R.

2006-01-01

Laser irradiation of ultrathin Co films leads to pattern formation by dewetting with short-range order (SRO) as well as long-range order (LRO). When a 1.5 nm thick Co film is irradiated by a single laser beam, a monomodal size distribution of particles with average diameter of 31±10 nm and nearest-neighbor spacing of 75 nm is observed. Moreover, melting by two-beam interference irradiation produces LRO as well as SRO giving a quasi-two-dimensional arrangement of nanoparticles. The SRO is attributed to spinodal dewetting while the LRO is conjectured to be induced by in-plane interfacial tension gradients. Laser-induced dewetting of metals could be a simple technique to fabricate ordered metal nanoarrays

The 120° Ordered Phase of Triangular Lattice Antiferromagnetic Heisenberg Model with Long Range Couplings

International Nuclear Information System (INIS)

Zhan-Hai, Dong

2009-01-01

In order to look for the 120° order phase of triangular lattice Heisenberg antiferromagnet with long range couplings, the Hamiltonian is diagonalized with the Bogoliubov transformation within linear spin-wave approximation. It is found that when the long range spin couplings are taken into account, the transformation is valid only for certain regions in the spin coupling parameter space. These regions just correspond to the 120° (or Néel) ordered phase, which is very different from square lattice in terms of shape, size and topological property

Magnetic quasi-long-range ordering in nematic systems due to competition between higher-order couplings

Science.gov (United States)

Žukovič, Milan; Kalagov, Georgii

2018-05-01

Critical properties of the two-dimensional X Y model involving solely nematic-like terms of the second and third orders are investigated by spin-wave analysis and Monte Carlo simulation. It is found that, even though neither of the nematic-like terms alone can induce magnetic ordering, their coexistence and competition leads to an extended phase of the magnetic quasi-long-range-order phase, wedged between the two nematic-like phases induced by the respective couplings. Thus, except for the multicritical point, at which all the phases meet, for any finite value of the coupling parameters ratio there are two phase transition: one from the paramagnetic phase to one of the two nematic-like phases followed by another one at lower temperatures to the magnetic phase. The finite-size scaling analysis indicates that the phase transitions between the magnetic and nematic-like phases belong to the Ising and three-state Potts universality classes. Inside the competition-induced algebraic magnetic phase, the spin-pair correlation function is found to decay even much more slowly than in the standard X Y model with purely magnetic interactions. Such a magnetic phase is characterized by an extremely low vortex-antivortex pair density attaining a minimum close to the point at which the two couplings are of about equal strength.

Influence of short range chemical order on density of states in α-ZrNi

International Nuclear Information System (INIS)

Duarte Junior, J.

1986-01-01

Calculations of the density of electronic states for amorphous alloys of ZrNi and ZrCu with different chemical order degrees, in order to verify the effect of chemical ordering on this property, are presented. The results obtained for ZrCu shown that the density of states at Fermi level do not vary significantly with the ordering. The results for ZrNi shown that the introduction of short range chemical order can decrease significantly the density of states at Fermi level, leading to better agreement with experimental results. (M.C.K.) [pt

On symmetric structures of order two

Directory of Open Access Journals (Sweden)

Michel Bousquet

2008-04-01

Full Text Available Let (ω n 0 < n be the sequence known as Integer Sequence A047749 http://www.research.att.com/ njas/sequences/A047749 In this paper, we show that the integer ω n enumerates various kinds of symmetric structures of order two. We first consider ternary trees having a reflexive symmetry and we relate all symmetric combinatorial objects by means of bijection. We then generalize the symmetric structures and correspondences to an infinite family of symmetric objects.

New fractal structures for frequencies close to the visible range

DEFF Research Database (Denmark)

Malureanu, Radu; Sandru, A.; Andryieuski, Andrei

2011-01-01

In this paper we present a new type of fractal resonator to be used in the red/NIR region of the spectra. The structure presents high-transmission band in 795-825nm range. The stop band is in the 683-731 nm range. Due to the huge difference in the spectra within such a short range, the structure...

Short-range second order screened exchange correction to RPA correlation energies

Science.gov (United States)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Long-range order between the planets in the Solar system

DEFF Research Database (Denmark)

Bohr, Jakob; Olsen, Kasper

2010-01-01

The Solar System is investigated for positional correlations between the planets using a logarithmic distance scale. The pair correlation function for the logarithm of the semimajor axis shows a regular distribution with 5-7 consecutive peaks, and the Fourier transform hereof shows reciprocal peaks...... the number of data points is small. The pair correlation function of the permutated planets lacks the sequence of equidistant peaks and its Fourier transform has no second order peak. This analysis demonstrates the existence of longer ranged correlations in the Solar System....

Efficient external memory structures for range-aggregate queries

DEFF Research Database (Denmark)

Agarwal, P.K.; Yang, J.; Arge, L.

2013-01-01

We present external memory data structures for efficiently answering range-aggregate queries. The range-aggregate problem is defined as follows: Given a set of weighted points in Rd, compute the aggregate of the weights of the points that lie inside a d-dimensional orthogonal query rectangle. The...

Evolution of short range order in Ar: Liquid to glass and solid transitions-A computational study

Science.gov (United States)

Shor, Stanislav; Yahel, Eyal; Makov, Guy

2018-04-01

The evolution of the short range order (SRO) as a function of temperature in a Lennard-Jones model liquid with Ar parameters was determined and juxtaposed with thermodynamic and kinetic properties obtained as the liquid was cooled (heated) and transformed between crystalline solid or glassy states and an undercooled liquid. The Lennard-Jones system was studied by non-equilibrium molecular dynamics simulations of large supercells (approximately 20000 atoms) rapidly cooled or heated at selected quenching rates and at constant pressure. The liquid to solid transition was identified by discontinuities in the atomic volume and molar enthalpy; the glass transition temperature range was identified from the temperature dependence of the self-diffusion. The SRO was studied within the quasi-crystalline model (QCM) framework and compared with the Steinhardt bond order parameters. Within the QCM it was found that the SRO evolves from a bcc-like order in the liquid through a bct-like short range order (c/a=1.2) in the supercooled liquid which persists into the glass and finally to a fcc-like ordering in the crystalline solid. The variation of the SRO that results from the QCM compares well with that obtained with Steinhardt's bond order parameters. The hypothesis of icosahedral order in liquids and glasses is not supported by our results.

Finite temperature CPN-1 model and long range Neel order

International Nuclear Information System (INIS)

Ichinose, Ikuo; Yamamoto, Hisashi.

1989-09-01

We study in d space-dimensions the finite temperature behavior of long range Neel order (LRNO) in CP N-1 model as a low energy effective field theory of the antiferromagnetic Heisenberg model. For d≤1, or d≤2 at any nonzero temperature, LRNO disappears, in agreement with Mermin-Wagner-Coleman's theorem. For d=3 in the weak coupling region, LRNO exists below the critical temperature T N (Neel temperature). T N decreases as the interlayer coupling becomes relatively weak compared with that within Cu-O layers. (author)

The Higher Order Structure of Environmental Attitudes: A Cross-Cultural Examination

Directory of Open Access Journals (Sweden)

Taciano L. Milfont

2010-01-01

Full Text Available Past research has suggested that Preservation and Utilization are the two higher order dimensions forming the hierarchical structure of environmental attitudes. This means that these two higher order dimensions could group all kinds of perceptions or beliefs regarding the natural environment people have. A crosscultural study was conducted in Brazil, New Zealand, and South Africa to test this hierarchical structure of environmental attitudes. Results from single- and multi-group confirmatory factor analyses demonstrated that environmental attitudes are a multidimensional construct, and that their first-order factors associate to each other to form a vertical structure. However, the question whether the vertical structure comprise a single higher order factor or two higher order factors still remains unanswered. These results are discussed and directions for future research trying to demonstrate that Preservation and Utilization, taken as distinct second-order environmental attitudes factors, are more empirically meaningful than a single and generalised environmental attitudes higher order factor are presented.

Short-Range-Order Mineral Physical Protection On Black Carbon Stabilization

Science.gov (United States)

Liang, B.; Weng, Y. T.; Wang, C. C.; Song, Y. F.; Lehmann, J.; Wang, C. H.

2015-12-01

Soil organic matter is one of the largest reservoirs in global carbon cycle, and black carbon (BC) represents a chemical resistant component. Black C plays an important role in global climate change. Generally considered recalcitrant due to high aromaticity, the reactive surface and functional groups of BC are crucial for carbon sequestration in soils. Mineral sorption and physical protection is an important mechanism for BC long term stabilization and sequestration in environments. Previous studies on mineral protection of BC were limited to analysis techniques in two-dimensions, for example, by SEM, TEM, and NanoSIMS. Little is known about the scope of organo-mineral association, the in-situ distribution and forms of minerals, and the ultimate interplay of BC and minerals. The aim of this study is to investigate the three-dimensional interaction of organic C and minerals in submicron scale using synchrotron-based Transmission X-ray Microcopy (TXM) and Fourier-Transform Infrared Spectroscopy (FTIR). Abundant poorly-crystallined nano-minerals particles were observed. These short-range-order (SRO) minerals also aggregate into clusters and sheets, and form envelops-like structures on the surface of BC. On top of large surface contact area, the intimate interplay between BC and minerals reinforces the stability of both organic C and minerals, resulting from chemical bonding through cation bridging and ligand exchange. The mineral protection enhances BC stabilization and sequestration and lowers its bioavailability in environment. The results suggest that mineral physical protection for BC sequestration may be more important than previous understanding.

Self-ordering of nontrivial topological polarization structures in nanoporous ferroelectrics.

Science.gov (United States)

Van Lich, Le; Shimada, Takahiro; Wang, Jie; Kitamura, Takayuki

2017-10-19

Topological field structures, such as skyrmions, merons, and vortices, are important features found in ordered systems with spontaneously broken symmetry. A plethora of topological field structures have been discovered in magnetic and ordered soft matter systems due to the presence of inherent chiral interactions, and this has provided a fruitful platform for unearthing additional groundbreaking functionalities. However, despite being one of the most important classes of ordered systems, ferroelectrics scarcely form topological polarization structures due to their lack of intrinsic chiral interactions. In the present study, we demonstrate using multiphysics phase-field modelling based on the Ginzburg-Landau theory that a rich assortment of nontrivial topological polarization structures, including hedgehogs, antivortices, multidirectional vortices, and vortex arrays, can be spontaneously formed in three-dimensional nanoporous ferroelectric structures. We realize that confining ferroelectrics to trivial geometries that are incompatible with the orientation symmetry may impose extrinsic frustration to the polarization field through the enhancement of depolarization fields at free porous surfaces. This frustration gives rise to symmetry breaking, resulting in the formation of nontrivial topological polarization structures as the ground state. We further topologically characterize the local accommodation of polarization structures by viewing them in a new perspective, in which polarization ordering can be mapped on the order parameter space, according to the topological theory of defects and homotopy theory. The results indicate that the nanoporous structures contain composite topological objects composed of two or more elementary topological polarization structures. The present study therefore offers a playground for exploring novel physical phenomena in ferroelectric systems as well as a novel nanoelectronics characterization platform for future topology

A Low-Order Harmonic Elimination Scheme for Induction Motor Drives Using a Multilevel Octadecagonal Space Vector Structure With a Single DC Source

DEFF Research Database (Denmark)

Boby, Mathews; Rahul, Arun; Gopakumar, K.

2018-01-01

Conventional voltage-source inverters used for induction motor drives generate a hexagonal space vector structure. In the overmodulation range, the hexagonal space vector structure generates low-order harmonics in the phase voltage resulting in low-order torque ripple in the motor. Inverter...... topologies with an octadecagonal (18 sided) space vector structure eliminate fifth-, seventh-, eleventh-, and thirteenth-order harmonics from the phase voltage, and hence, the dominant sixth- and twelfth-order torque ripple generation is eliminated. Octadecagonal space vector structures proposed in the past...... require multiple dc sources, which makes four-quadrant operation of the drive system difficult and costly. In this paper, the formation of a multilevel nine-concentric octadecagonal space vector structure using a single dc source is proposed. Detailed experimental results, using open-loop V/f control...

Short range order in amorphous polycondensates

Energy Technology Data Exchange (ETDEWEB)

Lamers, C.; Richter, D.; Schweika, W. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Festkoerperforschung; Batoulis, J.; Sommer, K. [Bayer AG, Leverkusen (Germany); Cable, J.W. [Oak Ridge National Lab., TN (United States); Shapiro, S.M. [Brookhaven National Lab., Upton, NY (United States)

1992-12-01

The static coherent structure factors S(Q) of the polymer glass Bisphenol-A-Polycarbonate and its chemical variation Bisphenol-A- Polyctherkctone- both in differently deuterated versions- have been measured by spin polarized neutron scattering. The method of spin polarization analysis provided an experimental separation of coherent and incoherent scattering and a reliable intensity calibration. Results are compared to structure factors calculated for model structures which were obtained by ``amorphous cell`` computer simulations. In general reasonable agreement is found between experiment and simulation; however, certain discrepancies hint at an insufficient structural relaxation in the amorphous cell method. 15 refs, 1 fig, 1 tab.

Polarization control of high order harmonics in the EUV photon energy range.

Science.gov (United States)

Vodungbo, Boris; Barszczak Sardinha, Anna; Gautier, Julien; Lambert, Guillaume; Valentin, Constance; Lozano, Magali; Iaquaniello, Grégory; Delmotte, Franck; Sebban, Stéphane; Lüning, Jan; Zeitoun, Philippe

2011-02-28

We report the generation of circularly polarized high order harmonics in the extreme ultraviolet range (18-27 nm) from a linearly polarized infrared laser (40 fs, 0.25 TW) focused into a neon filled gas cell. To circularly polarize the initially linearly polarized harmonics we have implemented a four-reflector phase-shifter. Fully circularly polarized radiation has been obtained with an efficiency of a few percents, thus being significantly more efficient than currently demonstrated direct generation of elliptically polarized harmonics. This demonstration opens up new experimental capabilities based on high order harmonics, for example, in biology and materials science. The inherent femtosecond time resolution of high order harmonic generating table top laser sources renders these an ideal tool for the investigation of ultrafast magnetization dynamics now that the magnetic circular dichroism at the absorption M-edges of transition metals can be exploited.

Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

Energy Technology Data Exchange (ETDEWEB)

Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)

2016-03-07

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

EXAFS study of short range order in Fe-Zr amorphous alloys

International Nuclear Information System (INIS)

Fernandez-Gubieda, M.L.; Gorria, P.; Barandiaran, J.M.; Barquin, L.F.

1995-01-01

Room temperature X-ray absorption spectra on Fe K-edge have been performed in Fe 100-x-y Zr x B y and Fe 86 Zr 7 Cu 1 B 6 alloys (x=7, 7.7, 9; y=0, 2, 4, 6). Fe-Fe coordination number and interatomic distances do not change in any sample. However, small changes in the Fe-Zr short range order, which could explain the evolution of the magnetic properties, have been observed. (orig.)

Extensive disordering in long-range-ordered Cu3Au induced by severe plastic deformation studied by transmission electron microscopy

International Nuclear Information System (INIS)

Rentenberger, C.; Karnthaler, H.P.

2008-01-01

Bulk nanocrystalline materials can be made by severe plastic deformation. In L1 2 long-range-ordered alloys, this leads to extensive disordering which influences the highly improved properties of these nanocrystalline alloys. Transmission electron microscopy methods were applied to Cu 3 Au; both diffraction contrast images and diffraction patterns reveal that disordering takes place locally. It is concluded that in addition to disordering by the refinement of the grown-in antiphase boundary domains, the formation of antiphase boundary tubes is a prominent process of disordering. The latter is facilitated by the fact that, unlike dislocations, antiphase boundary tubes can be stored at a very high density without causing long-range stresses. The local disordering indicates that the nanocrystalline structure nucleates inhomogeneously in the highly strained disordered regions

Ordered mesoporous silica materials with complicated structures

KAUST Repository

Han, Yu

2012-05-01

Periodically ordered mesoporous silicas constitute one of the most important branches of porous materials that are extensively employed in various chemical engineering applications including adsorption, separation and catalysis. This short review gives an introduction to recently developed mesoporous silicas with emphasis on their complicated structures and synthesis mechanisms. In addition, two powerful techniques for solving complex mesoporous structures, electron crystallography and electron tomography, are compared to elucidate their respective strength and limitations. Some critical issues and challenges regarding the development of novel mesoporous structures as well as their applications are also discussed. © 2011 Elsevier Ltd.

MODY - calculation of ordered structures by symmetry-adapted functions

Science.gov (United States)

Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława

2016-01-01

In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.

Chemical short range order and magnetic correction in liquid manganese–gallium zero alloy

Energy Technology Data Exchange (ETDEWEB)

Grosdidier, B. [Laboratoire de Chimie Physique – Approche Multi-Echelle des Milieux Complexes, Institut Jean Bariol, Université de Lorraine, Institut de Chimie, Physique et Matériaux, 1 Bd Arago, 57078 Metz Cedex 3 (France); Ben Abdellah, A. [Laboratoire de Chimie Physique – Approche Multi-Echelle des Milieux Complexes, Institut Jean Bariol, Université de Lorraine, Institut de Chimie, Physique et Matériaux, 1 Bd Arago, 57078 Metz Cedex 3 (France); Innovation and Management of Industrial Systems, Abdelmalek Essaadi University, College of Sciences and Techniques of Tangier , P.O. Box 416, Postal code 90000, Tangier (Morocco); Université Internationale de Rabat, Parc Technopolis Rabat-Shore, 11100 Sala El Jadida (Morocco); Osman, S.M., E-mail: osm@squ.edu.om [Physics Department, College of Science, Sultan Qaboos University, P.O. Box 36, Postal Code 123, Al-Khod, Muscat (Oman); Ataati, J. [Innovation and Management of Industrial Systems, Abdelmalek Essaadi University, College of Sciences and Techniques of Tangier, P.O. Box 416, Postal code 90000, Tangier (Morocco); Gasser, J.G. [Laboratoire de Chimie Physique – Approche Multi-Echelle des Milieux Complexes, Institut Jean Bariol, Université de Lorraine, Institut de Chimie, Physique et Matériaux, 1 Bd Arago, 57078 Metz Cedex 3 (France)

2015-12-15

The Mn{sub 66}Ga{sub 34} alloy at this particular composition is known to be zero alloy in which the linear combination of the two neutron scattering lengths weighted by the atomic compositions vanish. Thus for this specific concentration, the effect of the partial structure factors S{sub NN} and S{sub NC} is cancelled by a weighted term, which value is zero. Then the measured total structure factor S(q) gives directly the concentration–concentration structure factor S{sub CC}(q). We present here the first experimental results of neutron diffraction on the Mn{sub 66}Ga{sub 34} “null matrix alloy” at 1050 °C. The main peak of the experimental S{sub CC}(q) gives a strong evidence of a hetero-atomic chemical order in this coordinated alloy. This order also appears in real space radial distribution function which is calculated by the Fourier transform of the structure factor. The degree of hetero-coordination is discussed together with other manganese-polyvalent alloys. However manganese also shows abnormal magnetic scattering in the alloy structure factor which must be corrected. This correction gives an experimental information on the mean effective spin of manganese in this liquid alloy. We present the first critical theoretical calculations of the magnetic correction factor in Mn–Ga zero-alloy based on our accurate experimental measurements of S{sub CC}(q).

Long range ordered alloys modified by addition of niobium and cerium

International Nuclear Information System (INIS)

Liu, C.T.

1987-01-01

A long range ordered alloy composition is described consisting essentially of iron, nickel, cobalt, vanadium and a ductility enhancing metal, having the nominal composition (Fe, Ni,Co)/sub 3/(V,M) where M is the ductility enhancing metal selected from the group Ti, Zr, Hf and mixtures thereof. Effective amounts of creep property enhance elements selected from the group cerium, niobium and mixtures thereof sufficient to enhance creep properties in the resulting alloy without adversely affecting the fabrication of the alloy

Shiga toxin induces membrane reorganization and formation of long range lipid order

DEFF Research Database (Denmark)

Solovyeva, Vita; Johannes, Ludger; Simonsen, Adam Cohen

2015-01-01

membrane reordering. When Shiga toxin was added above the lipid chain melting temperature, the toxin interaction with the membrane induced rearrangement and clustering of Gb3 lipids that resulted in the long range order and alignment of lipids in gel domains. The toxin induced redistribution of Gb3 lipids...... inside gel domains is governed by the temperature at which Shiga toxin was added to the membrane: above or below the phase transition. The temperature is thus one of the critical factors controlling lipid organization and texture in the presence of Shiga toxin. Lipid chain ordering imposed by Shiga toxin...... binding can be another factor driving the reconstruction of lipid organization and crystallization of lipids inside gel domains....

Order of current variance and diffusivity in the rate one totally asymmetric zero range process

NARCIS (Netherlands)

Balázs, M.; Komjáthy, J.

2008-01-01

We prove that the variance of the current across a characteristic is of order t 2/3 in a stationary constant rate totally asymmetric zero range process, and that the diffusivity has order t 1/3. This is a step towards proving universality of this scaling behavior in the class of one-dimensional

Octacyanoniobate(IV)-based molecular magnets revealing 3D long-range order

International Nuclear Information System (INIS)

Pelka, R; Balanda, M; Pinkowicz, D; Drath, O; Nitek, W; Sieklucka, B; Rams, M; Majcher, A

2011-01-01

Isostructural series of chemical formula {[M II (pirazol) 4 ] 2 [Nb IV (CN) 8 ]· 4H 2 O} n (M II = Mn (1), Fe (2), Co (3), Ni (4)) has been obtained by the self-assembly technique. Its unique crystallographic structure consists in the formation of a 3D extended network of magnetic centers braced by geometrically identical cyanido bridges. Magnetic measurements reveal the transitions to the 3D order at temperatures 23.7, 8.3, 5.9, 13.4 K for 1, 2, 3, and 4, respectively. The character of order is demonstrated to be ferrimagnetic for 1 and 2 and ferromagnetic for 3 and 4. The mean-field approach is used to determine the corresponding exchange coupling constants. The observed interactions are discussed within the magnetic orbital model.

Octacyanoniobate(IV)-based molecular magnets revealing 3D long-range order

Science.gov (United States)

Pełka, R.; Pinkowicz, D.; Drath, O.; Bałanda, M.; Rams, M.; Majcher, A.; Nitek, W.; Sieklucka, B.

2011-07-01

Isostructural series of chemical formula {[MII(pirazol)4]2[NbIV(CN)8]· 4H2O}n (MII = Mn (1), Fe (2), Co (3), Ni (4)) has been obtained by the self-assembly technique. Its unique crystallographic structure consists in the formation of a 3D extended network of magnetic centers braced by geometrically identical cyanido bridges. Magnetic measurements reveal the transitions to the 3D order at temperatures 23.7, 8.3, 5.9, 13.4 K for 1, 2, 3, and 4, respectively. The character of order is demonstrated to be ferrimagnetic for 1 and 2 and ferromagnetic for 3 and 4. The mean-field approach is used to determine the corresponding exchange coupling constants. The observed interactions are discussed within the magnetic orbital model.

Determination of thermodynamical coefficients for Mo-W alloys according to short-range order parameters

International Nuclear Information System (INIS)

Erokhin, L.N.; Mokrov, A.P.; Shivrin, O.N.; Khanina, N.I.

1986-01-01

A method is proposed for determining thermodynamical coefficients according to short-range order parameters. The method approbation for Mo-W alloys has shown a good agreement between the thermodynamical and diffusion data. The Mo-W system in the concentration range under study is close to the ideal one. The calculated relative error of determination of interdiffusion coefficients in alloys of the Mo-W system does not exceed 16%

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

International Nuclear Information System (INIS)

Galván-Colín, Jonathan; Valladares, Ariel A.; Valladares, Renela M.; Valladares, Alexander

2015-01-01

Using ab initio molecular dynamics and a new approach based on the undermelt-quench method we generated amorphous and liquid samples of Cu x Zr 100−x (x=64, 50, 36) alloys. We characterized the topology of our resulting structures by means of the pair distribution function and the bond-angle distribution; a coordination number distribution was also calculated. Our results for both amorphous and liquids agree well with experiment. Dependence of short-range order with the concentration is reported. We found that icosahedron-like geometry plays a major role whenever the alloys are Cu-rich or Zr-rich disregarding if the samples are amorphous or liquid. The validation of these results, in turn would let us calculate other properties so far disregarded in the literature

The indentification of Jueluotage V-type structure in Xinjiang and its orderness

International Nuclear Information System (INIS)

Fang Maolong; Sun Wenpeng; Cai Wenbo; Xu Daoyi

2005-01-01

Based on the interpretation of satellite image and field checking in Jueluotage area, Xinjiang, it is thought that the sublatitudinal arc fault zones have been formed since Mesozoic through the evolution of the NWW-trending and NEE-trending faults occurring in pre-Mesozoic time. These three sets of faults comprise the Jueluotage 'V-type structure' formed by the NW-trending structural stress field and drastically activated since Neocene. The Jueluotage V-type structure is expressed in time as an ordered process, and in space as an ordered arrangement and an ordered evolution direction, and characterizes the Information Ordered Series (IOS) of the evolution process of fault structure. (authors)

The role of medium range order on phase transitions in chain silicates upon compression

International Nuclear Information System (INIS)

Serghiou, G; Chopelas, A; Boehler, R

2004-01-01

Raman spectroscopic measurements of the tetrahedrally coordinated crystal MnSiO 3 (rhodonite) in an argon pressure medium show that it becomes amorphous above 33 GPa. This observation consolidates our findings and explanation for the global structural trends exhibited by the extended chain silicate family AA'BO 3 (AA': Mg, Ca, Mn, Fe; B: Si) upon compression. In particular, crystals of this family are made of two types of building blocks coined P and C. Those crystals comprised solely of P blocks transform to dense higher coordinated crystalline phases; those comprised of P and C blocks, such as MnSiO 3 rhodonite, become amorphous; whereas those comprised solely of C blocks show both crystalline and amorphous regions upon compression. The reason that this medium range order length scale (building block scale) classification is correlated with the type of transitions taking place upon compression is due to the instability of C blocks and C-P interfaces with respect to P blocks and P-P interfaces at high pressures

Short-range order analysis and some physical properties of InxSe1-x glasses

International Nuclear Information System (INIS)

El-Kabany, N.

2012-01-01

Bulk In x Se 1-x (with x=5-25 at%) glasses were prepared using the melt-quench technique. Short range order(SRO) was examined by the X-ray diffraction using Cu(k α ) radiation in the wave vector interval 0.28≤k≤6.5 A 0-1 .The SRO parameters have been obtained from the radial distribution function. The inter-atomic distance obtained from the first and second peak are r 1 =0.263 and r 2 =0.460 nm, which is equivalent In-Se and Se-Se bond length. The fundamental structural unit for the studied glasses is In 2 Se 3 pyramid. Using the differential scanning calorimetry (DSC), the crystallization mechanism of In x Se 1-x chalcogenide glass has been studied. The glass transition activation energy (E g ) is 289±0.3 kj/mol.There is a correlation amongst the glass forming ability, bond strength and the number of lone pair electrons. The utility of the Gibbs-Di Marzio relation was achieved by estimating T g theoretically.

Short-range order in irradiated diamonds

International Nuclear Information System (INIS)

Agafonov, S.S.; Glazkov, V.P.; Nikolaenko, V.A.; Somenkov, V.A.

2005-01-01

Structural changes in irradiated diamond with a change in its density were studied. Natural diamond powders with average particle size from 14-20 μm to 0.5 mm, irradiated in beryllium block of the MR reactor up to a fluence of 1.51 x 10 21 were used as samples. Using the neutron-diffraction method, it has been established that, when density in irradiated diamonds varies, a transition from a diamond-like amorphous structure to a graphite-like structure occurs. The transition occurs at a density ρ ∼ 2.7-2.9 g/cm 3 and is accompanied by a sharp change in resistivity [ru

Pore Structure Control of Ordered Mesoporous Silica Film Using Mixed Surfactants

Directory of Open Access Journals (Sweden)

Tae-Jung Ha

2011-01-01

Full Text Available Materials with nanosized and well-arranged pores have been researched actively in order to be applied to new technology fields. Especially, mesoporous material containing various pore structures is expected to have different pore structure. To form a mixed pore structure, ordered mesoporous silica films were prepared with a mixture of surfactant; Brij-76 and P-123 block copolymer. In mixed surfactant system, mixed pore structure was observed in the region of P-123/(Brij-76 + P-123 with about 50.0 wt.% while a single pore structure was observed in regions which have large difference in ratio between Brij-76 and P-123 through the X-ray diffraction analysis. Regardless of surfactant ratio, porosity was retained almost the same. It is expected that ordered mesoporous silica film with mixed pore structure can be one of the new materials which has distinctive properties.

OPTICON: Pro-Matlab software for large order controlled structure design

Science.gov (United States)

Peterson, Lee D.

1989-01-01

A software package for large order controlled structure design is described and demonstrated. The primary program, called OPTICAN, uses both Pro-Matlab M-file routines and selected compiled FORTRAN routines linked into the Pro-Matlab structure. The program accepts structural model information in the form of state-space matrices and performs three basic design functions on the model: (1) open loop analyses; (2) closed loop reduced order controller synthesis; and (3) closed loop stability and performance assessment. The current controller synthesis methods which were implemented in this software are based on the Generalized Linear Quadratic Gaussian theory of Bernstein. In particular, a reduced order Optimal Projection synthesis algorithm based on a homotopy solution method was successfully applied to an experimental truss structure using a 58-state dynamic model. These results are presented and discussed. Current plans to expand the practical size of the design model to several hundred states and the intention to interface Pro-Matlab to a supercomputing environment are discussed.

Short-range order of amorphous FeNiB alloy after neutron irradiation

International Nuclear Information System (INIS)

Miglierini, M.; Sitek, J.; Baluch, S.; Cirak, J.; Lipka, J.

1990-01-01

Transmission Moessbauer spectroscopy was used to study irradiation-induced changes in the short-range order of an amorphous Fe 80-x Ni x B 20 alloy. Neutron irradiation led to an increase of the width of a hyperfine field distribution implying atomic rearrangement towards disordering. Changes in a mean value of a HFD and Moessbauer line areas can be associated with a reorientation of spins due to radiation damage. (orig.)

Identification of fractional-order systems with unknown initial values and structure

Energy Technology Data Exchange (ETDEWEB)

Du, Wei, E-mail: duwei0203@gmail.com [Key Laboratory of Advanced Control and Optimization for Chemical Processes, Ministry of Education, East China University of Science and Technology, Shanghai 200237 (China); Miao, Qingying, E-mail: qymiao@sjtu.edu.cn [School of Continuing Education, Shanghai Jiao Tong University, Shanghai 200030 (China); Tong, Le, E-mail: tongle0328@gmail.com [Faculty of Applied Science and Textiles, The Hong Kong Polytechnic University, Hong Kong (China); Tang, Yang [Key Laboratory of Advanced Control and Optimization for Chemical Processes, Ministry of Education, East China University of Science and Technology, Shanghai 200237 (China)

2017-06-21

In this paper, the identification problem of fractional-order chaotic systems is proposed and investigated via an evolutionary optimization approach. Different with other studies to date, this research focuses on the identification of fractional-order chaotic systems with not only unknown orders and parameters, but also unknown initial values and structure. A group of fractional-order chaotic systems, i.e., Lorenz, Lü, Chen, Rössler, Arneodo and Volta chaotic systems, are set as the system candidate pool. The identification problem of fractional-order chaotic systems in this research belongs to mixed integer nonlinear optimization in essence. A powerful evolutionary algorithm called composite differential evolution (CoDE) is introduced for the identification problem presented in this paper. Extensive experiments are carried out to show that the fractional-order chaotic systems with unknown initial values and structure can be successfully identified by means of CoDE. - Highlights: • Unknown initial values and structure are introduced in the identification of fractional-order chaotic systems; • Only a series of output is utilized in the identification of fractional-order chaotic systems; • CoDE is used for the identification problem and the results are satisfactory when compared with other DE variants.

Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Shilov, I.Y.; Rode, B.M. [Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria); Durov, V.A. [Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

1999-02-01

A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in detail, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a full structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

Evolution of spin-dependent structure functions from DGLAP equations in leading order and next to leading order

International Nuclear Information System (INIS)

Baishya, R.; Jamil, U.; Sarma, J. K.

2009-01-01

In this paper the spin-dependent singlet and nonsinglet structure functions have been obtained by solving Dokshitzer, Gribov, Lipatov, Altarelli, Parisi evolution equations in leading order and next to leading order in the small x limit. Here we have used Taylor series expansion and then the method of characteristics to solve the evolution equations. We have also calculated t and x evolutions of deuteron structure functions, and the results are compared with the SLAC E-143 Collaboration data.

Microwave absorption measurements in the complex perovskite Pb(Fe{sub 0.5}Ta{sub 0.5})O{sub 3}: Detection of short-range orderly regions

Energy Technology Data Exchange (ETDEWEB)

Alvarez, G., E-mail: memodin@yahoo.com [Seccion de Estudios de Posgrado e Investigacion, ESFM-IPN, U.P. Adolfo Lopez Mateos Edificio 9, Av. Instituto Politecnico Nacional S/N, San Pedro Zacatenco, Mexico DF 07738 (Mexico); Montiel, H. [Departamento de Tecnociencias, Centro de Ciencias Aplicadas y Desarrollo Tecnologico de la Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, Mexico DF 04510 (Mexico); Castellanos, M.A. [Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Cd. Universitaria, Mexico DF 04510 (Mexico); Heiras, J. [Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Km. 107, Carretera Tijuana Ensenada, Ensenada, Baja California 22860 (Mexico); Zamorano, R. [Seccion de Estudios de Posgrado e Investigacion, ESFM-IPN, U.P. Adolfo Lopez Mateos Edificio 9, Av. Instituto Politecnico Nacional S/N, San Pedro Zacatenco, Mexico DF 07738 (Mexico)

2011-10-17

Highlights: {yields} LFMA spectra showed straight lines with positive slope and non-hysteretic traces. {yields} The spectral changes for the plot of the slope vs. temperature give evidence of the formation of iron clusters. {yields} These small orderly regions of iron ions generate short-range magnetic correlations, and that they produce changes in dynamics of microwave absorption. - Abstract: An electron paramagnetic resonance (EPR) study of the complex perovskite Pb(Fe{sub 0.5}Ta{sub 0.5})O{sub 3} (PFT) at X-band (8.8-9.8 GHz) is presented. The EPR spectra show a single broad line in the 300-480 K temperature range, attributable to Fe{sup 3+} (S = 5/2) ions. The temperature dependence of the EPR parameters: the peak-to-peak linewidth ({Delta}H{sub pp}), the resonance field (H{sub res}) and the integrated intensity (I{sub EPR}), suggests the existence of short-range magnetic correlations; which are associated with the presence of small orderly regions of iron ions in B-sites of the perovskites-type structure, and that they give origin to formation of iron clusters. Low-field microwave absorption (LFMA) is used to give further knowledge on this material; where this technique also gives evidence of these short-range orderly regions.

Structural equations for Killing tensors of order two. II

International Nuclear Information System (INIS)

Hauser, I.; Malhiot, R.J.

1975-01-01

In a preceding paper, a new form of the structural equations for any Killing tensor of order two have been derived; these equations constitute a system analogous to the Killing vector equations Nabla/sub alpha/ K/sub beta/ = ω/sub alpha beta/ = -ω/sub beta alpha/ and Nabla/sub gamma/ ω/sub alpha beta = R/sub alpha beta gamma delta/ K/sup delta/. The first integrability condition for the Killing tensor structural equations is now derived. The structural equations and the integrability condition have forms which can readily be expressed in terms of a null tetrad to furnish a Killing tensor parallel of the Newman--Penrose equations; this is briefly described. The integrability condition implies the new result, for any given space--time, that the dimension of the set of second-order Killing tensors attains its maximum possible value of 50 only if the space--time is of constant curvature. Potential applications of the structural equations are discussed

A practical technique for the fabrication of highly ordered macroporous structures of inorganic oxides

International Nuclear Information System (INIS)

Tang Fengqiu; Uchikoshi, Tetsuo; Sakka, Yoshio

2006-01-01

Well-defined macroporous ceramics consisting of SiO 2 , TiO 2 and ZrO 2 have been fabricated via a template-assisted colloidal processing technique. Close-packed polymer spheres were first prepared as a template using centrifugation or gravitational sedimentation, followed by infiltration with alkoxide precursors. The centrifugation should be preferred because it is a less time-consuming process and the materials are better ordered. The removal of the template beads was achieved by calcination of the organic-inorganic hybrids at appropriate temperatures, yielding well-ordered macroporous ceramics. The arrangement of the porous structures could be changing the preparation of the packed polymer templates. Some novel arrangements of macropores were obtained in these macroporous ceramics: a simple square-packed arrangement for SiO 2 , the coexistence of hexagonal close-packed and simple close-packed arrangements for TiO 2 , and face-centered cubic packed arrangement for ZrO 2 . The resulting highly structured ceramics could have applications in areas ranging from quantum electronics to photocatalysis and battery materials

Octacyanoniobate(IV)-based molecular magnets revealing 3D long-range order

Energy Technology Data Exchange (ETDEWEB)

Pelka, R; Balanda, M [Institute of Physics PAN, Radzikowskiego 152, 31-342, Krakow (Poland); Pinkowicz, D; Drath, O; Nitek, W; Sieklucka, B [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Rams, M; Majcher, A, E-mail: robert.pelka@ifj.edu.pl [Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Krakow (Poland)

2011-07-06

Isostructural series of chemical formula {l_brace}[M{sup II}(pirazol){sub 4}]{sub 2}[Nb{sup IV}(CN){sub 8}]{center_dot} 4H{sub 2}O{r_brace}{sub n} (M{sup II} = Mn (1), Fe (2), Co (3), Ni (4)) has been obtained by the self-assembly technique. Its unique crystallographic structure consists in the formation of a 3D extended network of magnetic centers braced by geometrically identical cyanido bridges. Magnetic measurements reveal the transitions to the 3D order at temperatures 23.7, 8.3, 5.9, 13.4 K for 1, 2, 3, and 4, respectively. The character of order is demonstrated to be ferrimagnetic for 1 and 2 and ferromagnetic for 3 and 4. The mean-field approach is used to determine the corresponding exchange coupling constants. The observed interactions are discussed within the magnetic orbital model.

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

Energy Technology Data Exchange (ETDEWEB)

Galván-Colín, Jonathan, E-mail: jgcolin@ciencias.unam.mx [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D.F. 04510, México (Mexico); Valladares, Ariel A., E-mail: valladar@unam.mx [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D.F. 04510, México (Mexico); Valladares, Renela M.; Valladares, Alexander [Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, México, D.F. 04510, México (Mexico)

2015-10-15

Using ab initio molecular dynamics and a new approach based on the undermelt-quench method we generated amorphous and liquid samples of Cu{sub x}Zr{sub 100−x} (x=64, 50, 36) alloys. We characterized the topology of our resulting structures by means of the pair distribution function and the bond-angle distribution; a coordination number distribution was also calculated. Our results for both amorphous and liquids agree well with experiment. Dependence of short-range order with the concentration is reported. We found that icosahedron-like geometry plays a major role whenever the alloys are Cu-rich or Zr-rich disregarding if the samples are amorphous or liquid. The validation of these results, in turn would let us calculate other properties so far disregarded in the literature.

Neutron diffraction study on the medium and short-range order of ternary chalcogenide glasses

Czech Academy of Sciences Publication Activity Database

Neov, S.; Gerasimova, I.; Skordeva, E.; Arsova, D.; Pamukchieva, V.; Mikula, Pavol; Lukáš, Petr; Sonntag, R.

1999-01-01

Roč. 34, - (1999), s. 3669-3676 ISSN 0022-2461 R&D Projects: GA ČR GV202/97/K038 Keywords : neutron diffraction * short-range order * chalcogenide glasses Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.786, year: 1999

Polariton Chimeras: Bose-Einstein Condensates with Intrinsic Chaoticity and Spontaneous Long-Range Ordering

Science.gov (United States)

Gavrilov, S. S.

2018-01-01

The system of cavity polaritons driven by a plane electromagnetic wave is found to undergo the spontaneous breaking of spatial symmetry, which results in a lifted phase locking with respect to the driving field and, consequently, in the possibility of internal ordering. In particular, periodic spin and intensity patterns arise in polariton wires; they exhibit strong long-range order and can serve as media for signal transmission. Such patterns have the properties of dynamical chimeras: they are formed spontaneously in perfectly homogeneous media and can be partially chaotic. The reported new mechanism of chimera formation requires neither time-delayed feedback loops nor nonlocal interactions.

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Tilocca, Antonio [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)

2013-09-21

A set of molecular dynamics simulations were performed to investigate the effect of cooling rate and system size on the medium-range structure of melt-derived multicomponent silicate glasses, represented by the quaternary 45S5 Bioglass composition. Given the significant impact of the glass degradation on applications of these materials in biomedicine and nuclear waste disposal, bulk structural features which directly affect the glass dissolution process are of particular interest. Connectivity of the silicate matrix, ion clustering and nanosegregation, distribution of ring and chain structural patterns represent critical features in this context, which can be directly extracted from the models. A key issue is represented by the effect of the computational approach on the corresponding glass models, especially in light of recent indications questioning the suitability of conventional MD approaches (that is, involving melt-and-quench of systems containing ∼10{sup 3} atoms at cooling rates of 5-10 K/ps) when applied to model these glasses. The analysis presented here compares MD models obtained with conventional and nonconventional cooling rates and system sizes, highlighting the trend and range of convergence of specific structural features in the medium range. The present results show that time-consuming computational approaches involving much lower cooling rates and/or significantly larger system sizes are in most cases not necessary in order to obtain a reliable description of the medium-range structure of multicomponent glasses. We identify the convergence range for specific properties and use them to discuss models of several glass compositions for which a possible influence of cooling-rate or size effects had been previously hypothesized. The trends highlighted here represent an important reference to obtain reliable models of multicomponent glasses and extract converged medium-range structural features which affect the glass degradation and thus their

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics

International Nuclear Information System (INIS)

Tilocca, Antonio

2013-01-01

A set of molecular dynamics simulations were performed to investigate the effect of cooling rate and system size on the medium-range structure of melt-derived multicomponent silicate glasses, represented by the quaternary 45S5 Bioglass composition. Given the significant impact of the glass degradation on applications of these materials in biomedicine and nuclear waste disposal, bulk structural features which directly affect the glass dissolution process are of particular interest. Connectivity of the silicate matrix, ion clustering and nanosegregation, distribution of ring and chain structural patterns represent critical features in this context, which can be directly extracted from the models. A key issue is represented by the effect of the computational approach on the corresponding glass models, especially in light of recent indications questioning the suitability of conventional MD approaches (that is, involving melt-and-quench of systems containing ∼10 3 atoms at cooling rates of 5-10 K/ps) when applied to model these glasses. The analysis presented here compares MD models obtained with conventional and nonconventional cooling rates and system sizes, highlighting the trend and range of convergence of specific structural features in the medium range. The present results show that time-consuming computational approaches involving much lower cooling rates and/or significantly larger system sizes are in most cases not necessary in order to obtain a reliable description of the medium-range structure of multicomponent glasses. We identify the convergence range for specific properties and use them to discuss models of several glass compositions for which a possible influence of cooling-rate or size effects had been previously hypothesized. The trends highlighted here represent an important reference to obtain reliable models of multicomponent glasses and extract converged medium-range structural features which affect the glass degradation and thus their application

Crossover phenomena in the critical range near magnetic ordering transition

Science.gov (United States)

Köbler, U.

2018-05-01

Among the most important issues of Renormalization Group (RG) theory are crossover events and relevant (or non-relevant) interactions. These terms are unknown to atomistic theories but they will be decisive for future field theories of magnetism. In this experimental study the importance of these terms for the critical dynamics above and below magnetic ordering transition is demonstrated on account of new analyses of published data. When crossover events are overlooked and critical data are fitted by a single power function of temperature over a temperature range including a crossover event, imprecise critical exponents result. The rather unsystematic and floating critical exponents reported in literature seem largely to be due to this problem. It is shown that for appropriate data analyses critical exponents are obtained that are to a good approximation rational numbers. In fact, rational critical exponents can be expected when spin dynamics is controlled by the bosons of the continuous magnetic medium (Goldstone bosons). The bosons are essentially magnetic dipole radiation generated by the precessing spins. As a result of the here performed data analyses, critical exponents for the magnetic order parameter of β = 1/2, 1/3, 1/4 and 1/6 are obtained. For the critical paramagnetic susceptibility the exponents are γ = 1 and γ = 4/3.

Interlayer exchange coupling in Er|Tb superlattices mediated by short range incommensurate Er order

International Nuclear Information System (INIS)

Pfuhl, E; Brueckel, T; Voigt, J; Mattauch, S; Korolkov, D

2010-01-01

We study the magnetic correlations in Er|Tb superlattices by means of off-specular scattering of polarized neutrons. We show here the co-existence of inhomogeneous magnetic states: i) ferromagnetic order of moments within the Tb layers below 230 K (FM), correlation length of about 10 bilayer, ii) an incommensurate modulated magnetic order, restricted to single Er layers and iii) antiferromagnetic coupling of ferromagnetic layers below 70K (AFC). Polarised off-specular neutron scattering under grazing incidence reveals that i) magnetic fluctuations appear when the sample is cooled below 70 K, ii) these fluctuations lead to AFC, when the sample is cooled to 10 K, which iii) persists, when the sample is subsequently heated up to 45 K, while the order is not present during the cooling cycle. Also the short range incommensurate order changes accordingly, implying that the magnetic order in the Er layers mediates the interlayer coupling between ferromagnetic Tb layers.

Modal density of rectangular structures in a wide frequency range

Science.gov (United States)

Parrinello, A.; Ghiringhelli, G. L.

2018-04-01

A novel approach to investigate the modal density of a rectangular structure in a wide frequency range is presented. First, the modal density is derived, in the whole frequency range of interest, on the basis of sound transmission through the infinite counterpart of the structure; then, it is corrected by means of the low-frequency modal behavior of the structure, taking into account actual size and boundary conditions. A statistical analysis reveals the connection between the modal density of the structure and the transmission of sound through its thickness. A transfer matrix approach is used to compute the required acoustic parameters, making it possible to deal with structures having arbitrary stratifications of different layers. A finite element method is applied on coarse grids to derive the first few eigenfrequencies required to correct the modal density. Both the transfer matrix approach and the coarse grids involved in the finite element analysis grant high efficiency. Comparison with alternative formulations demonstrates the effectiveness of the proposed methodology.

Robust simulation of buckled structures using reduced order modeling

International Nuclear Information System (INIS)

Wiebe, R.; Perez, R.A.; Spottswood, S.M.

2016-01-01

Lightweight metallic structures are a mainstay in aerospace engineering. For these structures, stability, rather than strength, is often the critical limit state in design. For example, buckling of panels and stiffeners may occur during emergency high-g maneuvers, while in supersonic and hypersonic aircraft, it may be induced by thermal stresses. The longstanding solution to such challenges was to increase the sizing of the structural members, which is counter to the ever present need to minimize weight for reasons of efficiency and performance. In this work we present some recent results in the area of reduced order modeling of post- buckled thin beams. A thorough parametric study of the response of a beam to changing harmonic loading parameters, which is useful in exposing complex phenomena and exercising numerical models, is presented. Two error metrics that use but require no time stepping of a (computationally expensive) truth model are also introduced. The error metrics are applied to several interesting forcing parameter cases identified from the parametric study and are shown to yield useful information about the quality of a candidate reduced order model. Parametric studies, especially when considering forcing and structural geometry parameters, coupled environments, and uncertainties would be computationally intractable with finite element models. The goal is to make rapid simulation of complex nonlinear dynamic behavior possible for distributed systems via fast and accurate reduced order models. This ability is crucial in allowing designers to rigorously probe the robustness of their designs to account for variations in loading, structural imperfections, and other uncertainties. (paper)

Robust simulation of buckled structures using reduced order modeling

Science.gov (United States)

Wiebe, R.; Perez, R. A.; Spottswood, S. M.

2016-09-01

Lightweight metallic structures are a mainstay in aerospace engineering. For these structures, stability, rather than strength, is often the critical limit state in design. For example, buckling of panels and stiffeners may occur during emergency high-g maneuvers, while in supersonic and hypersonic aircraft, it may be induced by thermal stresses. The longstanding solution to such challenges was to increase the sizing of the structural members, which is counter to the ever present need to minimize weight for reasons of efficiency and performance. In this work we present some recent results in the area of reduced order modeling of post- buckled thin beams. A thorough parametric study of the response of a beam to changing harmonic loading parameters, which is useful in exposing complex phenomena and exercising numerical models, is presented. Two error metrics that use but require no time stepping of a (computationally expensive) truth model are also introduced. The error metrics are applied to several interesting forcing parameter cases identified from the parametric study and are shown to yield useful information about the quality of a candidate reduced order model. Parametric studies, especially when considering forcing and structural geometry parameters, coupled environments, and uncertainties would be computationally intractable with finite element models. The goal is to make rapid simulation of complex nonlinear dynamic behavior possible for distributed systems via fast and accurate reduced order models. This ability is crucial in allowing designers to rigorously probe the robustness of their designs to account for variations in loading, structural imperfections, and other uncertainties.

A higher-order tensor vessel tractography for segmentation of vascular structures.

Science.gov (United States)

Cetin, Suheyla; Unal, Gozde

2015-10-01

A new vascular structure segmentation method, which is based on a cylindrical flux-based higher order tensor (HOT), is presented. On a vessel structure, the HOT naturally models branching points, which create challenges for vessel segmentation algorithms. In a general linear HOT model embedded in 3D, one has to work with an even order tensor due to an enforced antipodal-symmetry on the unit sphere. However, in scenarios such as in a bifurcation, the antipodally-symmetric tensor embedded in 3D will not be useful. In order to overcome that limitation, we embed the tensor in 4D and obtain a structure that can model asymmetric junction scenarios. During construction of a higher order tensor (e.g. third or fourth order) in 4D, the orientation vectors lie on the unit 3-sphere, in contrast to the unit 2-sphere in 3D tensor modeling. This 4D tensor is exploited in a seed-based vessel segmentation algorithm, where the principal directions of the 4D HOT is obtained by decomposition, and used in a HOT tractography approach. We demonstrate quantitative validation of the proposed algorithm on both synthetic complex tubular structures as well as real cerebral vasculature in Magnetic Resonance Angiography (MRA) datasets and coronary arteries from Computed Tomography Angiography (CTA) volumes.

AFM study of excimer laser patterning of block-copolymer: Creation of ordered hierarchical, hybrid, or recessed structures

International Nuclear Information System (INIS)

Švanda, Jan; Siegel, Jakub; Švorčík, Vaclav; Lyutakov, Oleksiy

2016-01-01

Highlights: • Combination of bottom-up (BCP separation) and top-down (laser patterning) technologies allows obtaining hierarchical structures. • Surface morphologies were determined by the order of patterning steps (laser modification, annealing, surface reconstruction). • Tuning the order of steps enables the reorientation of BCP domain at large scale, fabrication of hierarchical, hybrid or recessed structures. • The obtained structures can find potential applications in nanotechnology, plasmonics, information storage, sensors and smart surfaces. - Abstract: We report fabrication of the varied range of hierarchical structures by combining bottom-up self-assembly of block copolymer poly(styrene-block-vinylpyridine) (PS-b-P4VP) with top-down excimer laser patterning method. Different procedures were tested, where laser treatment was applied before phase separation and after phase separation or phase separation and surface reconstruction. Laser treatment was performed using either polarized laser light with the aim to create periodical pattern on polymer surface or non-polarized light for preferential removing of polystyrene (PS) part from PS-b-P4VP. Additionally, dye was introduced into one part of block copolymer (P4VP) with the aim to modify its response to laser light. Resulting structures were analyzed by XPS, UV–vis and AFM techniques. Application of polarized laser light leads to creation of structures with hierarchical, recessed or hybrid geometries. Non-polarized laser beam allows pronouncing the block copolymer phase separated structure. Tuning the order of steps or individual step conditions enables the efficient reorientation of block-copolymer domain at large scale, fabrication of hierarchical, hybrid or recessed structures. The obtained structures can find potential applications in nanotechnology, photonics, plasmonics, information storage, optical devices, sensors and smart surfaces.

Short range order of selenite glasses

Czech Academy of Sciences Publication Activity Database

Neov, S.; Gerasimova, I.; Yordanov, S.; Lakov, L.; Mikula, Pavol; Lukáš, Petr

1999-01-01

Roč. 40, č. 2 (1999), s. 111-112 ISSN 0031-9090 R&D Projects: GA AV ČR KSK1010104 Keywords : short range * selenite glasses Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.822, year: 1999

Monte Carlo simulation of ionizing radiation induced DNA strand breaks utilizing coarse grained high-order chromatin structures.

Science.gov (United States)

Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang

2016-01-07

Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for (60)Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with (60)Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage.

Monte Carlo simulation of ionizing radiation induced DNA strand breaks utilizing coarse grained high-order chromatin structures

International Nuclear Information System (INIS)

Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang

2016-01-01

Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for 60 Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with 60 Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage. (paper)

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

International Nuclear Information System (INIS)

Zhang Guangming; Yu Lu

2000-04-01

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling J perpendicular perpendicular c1 , the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When J perpendicular > J perpendicular c2 , the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions. (author)

Structural, vibrational and electrical properties of ordered double perovskite oxide BaLaMnSbO6

International Nuclear Information System (INIS)

Bharti, Chandrahas; Sen, A.; Chanda, Sadhan; Sinha, T.P.

2014-01-01

Graphical abstract: Raman spectrum with group theoretical analysis -- Highlights: • BaLaMnSbO 6 (BLMS) is synthesized in tetragonal phase (TP). • Rietveld refinement and Raman spectroscopy confirms the TP. • The presence of cation ordering is observed. • The electrical activation energy is ∼0.5 eV. • BLMS shows polaron hopping. -- Abstract: BaLaMnSbO 6 (BLMS) has been successfully synthesized by solid-state reaction technique. In contrast to earlier reports, Rietveld refinement of powder X-ray diffraction (XRD) data of BLMS shows tetragonal structure having space group I4/m. The octahedral tilt about the direction of the c-axis is found to be 8.99° and the superlattice line (0 1 1) indicates the presence of cation ordering. FT-IR and Raman analysis as well as group theoretical investigation confirm the ordered tetragonal structure of BLMS with I4/m space group. The anti-phase distortions appear to be sufficiently large as detected by infrared and Raman spectroscopies, which give rise to the degeneracy and breaking of the symmetries of the normal modes. Impedance spectroscopy is used to investigate the dielectric relaxation and ac electrical conductivity in the temperature range of 303–403 K and in the frequency range of 0.1 kHz–1 MHz. Experimental electric modulus data are fitted to the Cole–Cole model in order to analyse the dielectric relaxation in BLMS. The frequency dependence ac electrical conductivity data are fitted to Jonscher’s universal power law at various temperatures. The dc conductivity follows Arrhenius law with activation energy (E a ) 0.51 eV suggesting the polaron hopping. The complex impedance plane plots of BLMS indicate the presence of both grain and grain boundary effects and are analyzed by the electrical equivalent circuit consisting of a resistance and capacitance

Range and stability of structural colors generated by Morpho-inspired color reflectors.

Science.gov (United States)

Chung, Kyungjae; Shin, Jung H

2013-05-01

The range and stability of structural colors generated by Morpho-inspired color reflectors are investigated. We find that despite the internal randomness of such structures that gives rise to their Morpho-like angle-independent iridescence, their colors under ambient lighting condition can be predicted by simple transfer-matrix calculations of corresponding planar multilayer structures. By calculating the possible range of colors generated by multilayers of different structures and material combinations using such transfer-matrix methods, we find that low-refractive index multilayers with intrastructure absorption, such as the melanin-containing chitin/air multilayer structure from the Morpho butterflies, can provide not only the most pure structural colors with the largest color gamut, but also the highest stability of color against variations in multilayer structure.

Word order and information structure in Makhuwa-Enahara

NARCIS (Netherlands)

Wal, Guenever Johanna van der

2009-01-01

This thesis investigates the grammar of Makhuwa-Enahara, a Bantu language spoken in the north of Mozambique. The information structure is an influential factor in this language, determining the word order and the use of special conjugations known as conjoint and disjoint verb forms. The thesis

Chemical bonding and structural ordering of cations in silicate glasses

International Nuclear Information System (INIS)

Calas, G.; Cormier, L.; Galoisy, L.; Ramos, A.; Rossano, St.

1997-01-01

The specific surrounding of cations in multicomponent silicate glasses is briefly presented. Information about interatomic distances and site geometry may be gained by using spectroscopic methods among which x-ray absorption spectroscopy may be used for the largest number of glass components. Scattering of x-rays and neutrons may also be used to determine the importance of medium range order around specific cations. All the existing data show that cations occur in sites with a well-defined geometry, which are in most cases connected to the silicate polymeric network. Medium range order has been detected around cations such as Ti, Ca and Ni, indicating that these elements have an heterogeneous distribution within the glassy matrix. (authors)

Crystal structure of a small heat-shock protein from Xylella fastidiosa reveals a distinct high-order structure.

Science.gov (United States)

Fonseca, Emanuella Maria Barreto; Scorsato, Valéria; Dos Santos, Marcelo Leite; Júnior, Atilio Tomazini; Tada, Susely Ferraz Siqueira; Dos Santos, Clelton Aparecido; de Toledo, Marcelo Augusto Szymanski; de Souza, Anete Pereira; Polikarpov, Igor; Aparicio, Ricardo

2017-04-01

Citrus variegated chlorosis is a disease that attacks economically important citrus plantations and is caused by the plant-pathogenic bacterium Xylella fastidiosa. In this work, the structure of a small heat-shock protein from X. fastidiosa (XfsHSP17.9) is reported. The high-order structures of small heat-shock proteins from other organisms are arranged in the forms of double-disc, hollow-sphere or spherical assemblies. Unexpectedly, the structure reported here reveals a high-order architecture forming a nearly square cavity.

Short, intermediate and mesoscopic range order in sulfur-rich binary glasses

International Nuclear Information System (INIS)

Bychkov, E.; Miloshova, M.; Price, D.L.; Benmore, C.J.; Lorriaux, A.

2006-01-01

Pulsed neutron and high-energy X-ray diffraction, small-angle neutron scattering, Raman spectroscopy and DSC were used to study structural changes on the short, intermediate and mesoscopic range scale for sulfur-rich AsS x (x (ge) 1.5) and GeS x (x (ge) 2) glasses. Two structural regions were found in the both systems. (1) Between stoichiometric (As 2 S 3 and GeS 2 ) and 'saturated' (AsS 2.2 and GeS 2.7 ) compositions, excessive sulfur atoms form sulfur dimers and/or short chains, replacing bridging sulfur in corner-sharing AsS 3/2 and GeS 4/2 units. (2) Above the 'saturated' compositions at (As) x system) appear in the glass network. The glasses become phase separated with the domains of 20-50 (angstrom), presumably enriched with sulfur rings. The longer chains Sn are not stable and crystallize to c-S 8 on ageing of a few days to several months, depending on composition.

Tuning anomalous Hall conductivity in L1[sub 0] FePt films by long range chemical ordering

KAUST Repository

Chen, M.; Shi, Z.; Xu, W. J.; Zhang, Xixiang; Du, J.; Zhou, S. M.

2011-01-01

For L10 FePt films, the anomalous Hall conductivity σ xy=-a σxx-b, where a=a0f(T), b=b 0f(T), and f (T) is the temperature dependence factor of the spontaneous magnetization. With increasing chemical long range ordering S, a0 changes its sign accompanied by a reduction of its magnitude and b0 increases monotonically. The spin-orbit coupling strength is suggested to increase with increasing S. As an approach, the long range chemical ordering can be used to control the anomalous Hall effect in ferromagnetic alloy films. © 2011 American Institute of Physics.

Tuning anomalous Hall conductivity in L1[sub 0] FePt films by long range chemical ordering

KAUST Repository

Chen, M.

2011-02-24

For L10 FePt films, the anomalous Hall conductivity σ xy=-a σxx-b, where a=a0f(T), b=b 0f(T), and f (T) is the temperature dependence factor of the spontaneous magnetization. With increasing chemical long range ordering S, a0 changes its sign accompanied by a reduction of its magnitude and b0 increases monotonically. The spin-orbit coupling strength is suggested to increase with increasing S. As an approach, the long range chemical ordering can be used to control the anomalous Hall effect in ferromagnetic alloy films. © 2011 American Institute of Physics.

Structural Obstacles against Order of Law in Safavid Iran

Directory of Open Access Journals (Sweden)

Hamid Ebadollahi

2010-04-01

Full Text Available While focusing on the teleological matters, most of the studies about the roots of disorder and anarchy in Iran attempt to explain the “present” obstacles against order of law; the present study aims to analyze the structural-historical conditions affecting the “possibility and impossibility of the order of law in Iran”. In the former studies, “Iran’s history” is inversely applied in order to explain the present situation of society. Instead of interpreting the determining social structures in the history, such studies attempts to understand “contemporary Iran”. Furthermore, applying comparative-fundamentalist method, they base their analysis on the economic or political conditions of the matter. However, the present study claims that the general theory of social transformation –either the Marxian or Weberian- -that is produced approaching western medieval societies- could not explain roots of disorder and anarchy in Iran. Instead, applying a structuralist model, and focusing on “articulation” in analysis, the present study aims to explore the historical obstacles against the order of law in the history of Iran (rather than western medieval history. Thus, it claims that the main root of “disorder in the history of Iran” is the governing system of political, martial, and economic management in Iran.

Structures and Phase Transitions in Ordered Double Perovskites

International Nuclear Information System (INIS)

Kennedy, Brendan; Zhou, Qingdi; Cheah, Melina

2005-01-01

Full text: The basic perovskite structure is ubiquitous in the study of metal oxides, yet very few oxides actually adopt the archetypal cubic structure. The perovskite structure is based on corner sharing octahedra and in most cases cooperative rotations of successive octahedra lower the symmetry of the perovskite structure. Solid State Chemists have been fascinated by these distortions for many years, not only for their intrinsic interest but also to understand how these distortions control the electronic and magnetic properties of perovskite oxides. In this presentation we will describe the use of high-resolution powder diffraction methods to unravel the temperature and composition dependence of the structures in two series of double perovskites, Sr 1-x A x NiWO 6 (A = Ba, Ca) where there is essentially complete ordering of Ni and W cations and in Sr 1-x Ca x CrNbO 6 where there is extensive disorder of the Cr and Nb cations. (authors)

Ge and As x-ray absorption fine structure spectroscopic study of homopolar bonding, chemical order, and topology in Ge-As-S chalcogenide glasses

International Nuclear Information System (INIS)

Sen, S.; Ponader, C.W.; Aitken, B.G.

2001-01-01

The coordination environments of Ge and As atoms in Ge x As y S 1-x-y glasses with x:y=1:2, 1:1, and 2.5:1 and with wide-ranging S contents have been studied with Ge and As K-edge x-ray absorption fine structure spectroscopy. The coordination numbers of Ge and As atoms are found to be 4 and 3, respectively, in all glasses. The first coordination shells of Ge and As atoms in the stoichiometric and S-excess glasses consist of S atoms only, implying the preservation of chemical order at least over the length scale of the first coordination shell. As-As homopolar bonds are found to appear at low and intermediate levels of S deficiency, whereas Ge-Ge bonds are formed only in strongly S-deficient glasses indicating clustering of metal atoms and violation of chemical order in S-deficient glasses. The composition-dependent variation in chemical order in chalcogenide glasses has been hypothesized to result in topological changes in the intermediate-range structural units. The role of such topological transitions in controlling the structure-property relationships in chalcogenide glasses is discussed

Highly ordered FEPT and FePd magnetic nano-structures: Correlated structural and magnetic studies

International Nuclear Information System (INIS)

Lukaszew, Rosa Alejandra; Cebollada, Alfonso; Clavero, Cesar; Garcia-Martin, Jose Miguel

2006-01-01

The micro-structure of epitaxial FePt and FePd films grown on MgO (0 0 1) substrates is correlated to their magnetic behavior. The FePd films exhibit high chemical ordering and perpendicular magnetic anisotropy. On the other hand FePt films exhibit low chemical ordering, with nano-grains oriented in two orthogonal directions, forcing the magnetization to remain in the plane of the films

On the number of free energy extremums of a solid solution with two long-range order parameters

International Nuclear Information System (INIS)

Dateshidze, N.A.; Ratishvili, I.G.

1977-01-01

The free energy of ordering f.c.c. lattice solid solution is investigated. The ordering is regarded as homogeneous in the whole bulk of the crystal (i.e. resistant towards formation of antiphase domains). It is described by one of the appropriate distribution functions which contains two long-range order parameters. The calculations have revealed the extrema of the free energy function, and their shape and behaviour upon variations of temperature are analyzed. It is shown that under certain circumstances the system can display more than one minimum of free energy within the ordered phase

Short-range order and local conservation of quantum numbers in multiparticle production

International Nuclear Information System (INIS)

Le Bellac, M.

1976-01-01

These lectures discuss the implications of the hypotheses of short-range order (SRO) and local conservation of quantum numbers (LCQN) for multiple production of elementary particles at high energies. The consequences of SRO for semi-inclusive correlations and the distribution of rapidity gaps are derived, essentially in the framework of the cluster model. Then the experimental status of local conservation of charge and transverse momentum is reviewed. Finally, by making use of the unitarity relation, it is shown that LCQN has important consequences for the elastic amplitude. The derivation is given both in a model-independent way, and in specific multiperiheral models. (Author)

Thermodynamics and Long-Range Order of Nitrogen in γ'-Fe4N1-x

NARCIS (Netherlands)

Kooi, Bart J.; Somers, Marcel A.J.; Mittemeijer, Eric J.

1996-01-01

Models are given for the description of the chemical potential of nitrogen in γ'-Fe4N1-x. In previous work, γ'-Fe4N1-x was treated as a (sub)regular solution, thereby assuming that the N atoms are distributed randomly on the sites of their own sublattice. However, in γ'-Fe4N1-x, long-range ordering

Structural fluctuations and orientational glass of levoglucosan--High stability against ordering and absence of structural glass.

Science.gov (United States)

Tombari, Elpidio; Johari, G P

2015-03-14

To investigate whether a non-exponential relaxation always indicates 2-4 nm-size regions of dynamic heterogeneity, we studied the kinetic freezing and unfreezing of structural fluctuations involving the rotational modes in orientationally disordered crystal (ODIC) of levoglucosan by calorimetry. The heat capacity, Cp, of levoglucosan measured over the 203 K-463 K range shows that its low-temperature, orientationally ordered crystal (ORC) transforms to ODIC phase on heating, which then melts to a low viscosity liquid. On cooling, the melt transforms to the ODIC which then does not transform to the ORC. Instead, the ODIC supercools. Fluctuations resulting from hindered (random) rotations of levoglucosan molecules confined to the lattice sites and from their conformational changes become progressively slower on cooling and an orientational glass (O-G) forms showing the sigmoid shape decrease in Cp characteristic of structural arrest like that of a glass. On heating the O-G state, rotational fluctuations begin to contribute to Cp at To-g of 247.8 K and there is an overshoot in Cp and thermal hysteresis (characteristic of physical ageing) in the temperature range of 230-260 K. The non-exponential relaxation parameter, β(cal), determined by fitting the Cp data to a non-exponential, nonlinear model for relaxation of a glass is 0.60, which is similar to β(cal) found for polymers, molecular liquids, and metal-alloy melts in which Brownian diffusion occurs. Such β(cal) glass formation, but its value of 0.60 for ODIC levoglucosan, in which Brownian diffusion does not occur, would not indicate such domains. Despite the lack of Brownian diffusion, we discuss these findings in the potential energy landscape paradigm. Levoglucosan melt, which is believed to vitrify and to stabilize a protein's disordered structure, did not supercool even at 200 K/min cooling rate. The findings have consequences for reports on the dielectric relaxation studies that indicated that levoglucosan

Applications of the KKR-DCA: A Finite-Temperature Density Functional Theory to Predict Chemical Short-Range Order Effects in Disordered Metallic Alloys

Science.gov (United States)

Biava, D. A.; Johnson, D. D.

2009-03-01

Short-range order (SRO) is ubiquitous in metallic alloys, affecting changes in their electronic, thermodynamic, mechanical, magnetic, and structural properties. For example, SRO is responsible for the yield-strength anomalies observed in Cu-Al at high temperatures, i.e., the materials is more resistant to dislocation motion at high temperature than it is at room temperature. Within the Korringa-Kohn-Rostorker (KKR) electronic-structure method, we present results using the dynamical cluster approximations (DCA) to obtain the temperature-dependent SRO in disordered alloys. We obtain the KKR-DCA SRO energetics versus local neighbor SRO parameters and minimize it at fixed temperature to predict the SRO. We show that the calculated SRO at fixed temperature compares well with available experimental results, and then correlate the results to the electronic structure. We discuss how an accurate analytic estimate can be made for the SRO in most metals due to the dependence of the grand potential on SRO.

New ternary ordered structures in CuMPt6 (M=3d elements) alloys

International Nuclear Information System (INIS)

Das, Ananda Kumar; Nakamura, Reo; Takahashi, Miwako; Ohshima, Ken-ichi; Iwasaki, Hiroshi; Shishido, Toetsu

2006-01-01

X-ray and electron diffraction measurements were performed to investigate the structure and ordering behaviour of the ternary alloys CuMPt 6 (M=Ti, V, Cr, Mn, Fe, Co, and Ni). X-ray polycrystalline diffraction patterns of all the speciments quenched from 1000degC have shown that a single phase is formed at this stoichiometric composition. The alloys with M=Cr, Mn, Co, and Ni have the face-centred cubic (fcc) structure, while in the alloys with M=Ti, V, and Fe ordering has occurred and the structure is of the Cu 3 Au type. On annealing at lower temperatures ordering has been induced in the alloys with M=Cr, Mn, and Co and the structure is of the Cu 3 Au type, though the ordering in the last alloy has remained incomplete. Detailed X-ray diffraction measurements on single crystals of the CuMnPt 6 alloy have revealed that further ordering takes place and structure changes from the Cu 3 Au type into the cubic ABC 6 type with the unit cell as large 2 x 2 x 2 as the fcc unit cell, a new observation of the double-step ordering in the ternary fcc alloy. The corresponding transition temperatures are T c =970(±5)degC and T cl =750(±5)degC. (author)

A combined neutron and x-ray diffraction study of short- and intermediate-range structural characteristics of Ge-As sulfide glasses

International Nuclear Information System (INIS)

Uzun, S Soyer; Sen, S; Benmore, C J; Aitken, B G

2008-01-01

A combination of neutron and x-ray diffraction has been employed to study the compositional dependence of the atomic structures of Ge x As x S 100-2x glasses with S concentration varying between 33.3 and 70.0 at.%. The nearest-neighbor coordination numbers of Ge and As atoms are always found to be 4 and 3, respectively, irrespective of the glass composition. Ge and As atoms have primarily heteropolar bonding to S atoms in stoichiometric and S-excess glasses with x≤18.2. Low and intermediate levels of deficiency of S (20≤x≤25) are accommodated via the formation of homopolar As-As bonds while Ge atoms remain primarily bonded to four S atoms, resulting in As-rich regions in the glass structure. Ge starts to participate in metal-metal bonding only in the highly S-deficient glasses with 27.5≤x≤33.3. The intermediate-range order and its topological influence on atomic packing in these three compositional regions, in the order of increasing deficiency in S, are controlled by (a) a mixed GeS 2 and As 2 S 3 network, (b) the coexistence of a GeS 2 network and As clusters, and (c) large Ge-As metal-rich regions. This evolution of the intermediate-range structure with composition is consistent with the corresponding variation of the position, intensity and width of the first sharp diffraction peak in the structure factor

Structural, vibrational and electrical properties of ordered double perovskite oxide BaLaMnSbO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Bharti, Chandrahas, E-mail: bhartic@cgcri.res.in [Sensor and Actuator Division, CSIR-Central Glass and Ceramic Research Institute, 196, Raja SC Mullick Road, Kolkata 700032 (India); Sen, A. [Sensor and Actuator Division, CSIR-Central Glass and Ceramic Research Institute, 196, Raja SC Mullick Road, Kolkata 700032 (India); Chanda, Sadhan; Sinha, T.P. [Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009 (India)

2014-03-25

Graphical abstract: Raman spectrum with group theoretical analysis -- Highlights: • BaLaMnSbO{sub 6} (BLMS) is synthesized in tetragonal phase (TP). • Rietveld refinement and Raman spectroscopy confirms the TP. • The presence of cation ordering is observed. • The electrical activation energy is ∼0.5 eV. • BLMS shows polaron hopping. -- Abstract: BaLaMnSbO{sub 6} (BLMS) has been successfully synthesized by solid-state reaction technique. In contrast to earlier reports, Rietveld refinement of powder X-ray diffraction (XRD) data of BLMS shows tetragonal structure having space group I4/m. The octahedral tilt about the direction of the c-axis is found to be 8.99° and the superlattice line (0 1 1) indicates the presence of cation ordering. FT-IR and Raman analysis as well as group theoretical investigation confirm the ordered tetragonal structure of BLMS with I4/m space group. The anti-phase distortions appear to be sufficiently large as detected by infrared and Raman spectroscopies, which give rise to the degeneracy and breaking of the symmetries of the normal modes. Impedance spectroscopy is used to investigate the dielectric relaxation and ac electrical conductivity in the temperature range of 303–403 K and in the frequency range of 0.1 kHz–1 MHz. Experimental electric modulus data are fitted to the Cole–Cole model in order to analyse the dielectric relaxation in BLMS. The frequency dependence ac electrical conductivity data are fitted to Jonscher’s universal power law at various temperatures. The dc conductivity follows Arrhenius law with activation energy (E{sub a}) 0.51 eV suggesting the polaron hopping. The complex impedance plane plots of BLMS indicate the presence of both grain and grain boundary effects and are analyzed by the electrical equivalent circuit consisting of a resistance and capacitance.

Novel ordered structures in the mixture of water/organic solvent/salts investigated by neutron scattering

International Nuclear Information System (INIS)

Sadakane, Koichiro

2013-01-01

The effect of an antagonistic salt on the phase behavior and nanoscale structure of a mixture of water/organic solvent was investigated by visual inspection, optical microscope, and small-angle neutron scattering (SANS). The addition of the antagonistic salt, namely sodium tetraphenylborate (NaBPh 4 ), induces the shrinking of the two-phase region in contrast to the case in which a normal (hydrophilic) salt is added. Below the phase separation point, the SANS profiles cannot be described by the Ornstein-Zernike function owing to the existence of a long-range periodic structure. With increasing salt concentration, the critical exponents change from the values of 3D-Ising and approach those of 2D-Ising. Furthermore, an ordered phase with multilamellar (onion) structures was confirmed in an off-critical mixture of D 2 O and 3-methylpyridine containing 85 mM of a NaBPh 4 although no surfactants or polymers are contained. (author)

Electron irradiation effect on short-range ordering in Cu-Al and Ag-Al alloys

International Nuclear Information System (INIS)

Kulish, N.P.; Mel'nikova, N.A.; Petrenko, P.V.; Ryabishchuk, A.L.; Tatarov, A.A.

1990-01-01

Method of X-ray diffuse scattering is used to study short-range order variation in Cu-Al and Ag-Al alloys under radiation effect and the following heat treatment. Irradiation was carried out at -40 deg C by 1.6 MeV electrons, fluence of 5x10 7 cm -2 and 0.5 MeV gamma-rays, the dose being 10 7 pH

Accuracy Enhanced Stability and Structure Preserving Model Reduction Technique for Dynamical Systems with Second Order Structure

DEFF Research Database (Denmark)

Tahavori, Maryamsadat; Shaker, Hamid Reza

A method for model reduction of dynamical systems with the second order structure is proposed in this paper. The proposed technique preserves the second order structure of the system, and also preserves the stability of the original systems. The method uses the controllability and observability...... gramians within the time interval to build the appropriate Petrov-Galerkin projection for dynamical systems within the time interval of interest. The bound on approximation error is also derived. The numerical results are compared with the counterparts from other techniques. The results confirm...

Short-range order in the quantum XXZ honeycomb lattice material BaCo2(PO4)2

Science.gov (United States)

Nair, Harikrishnan S.; Brown, J. M.; Coldren, E.; Hester, G.; Gelfand, M. P.; Podlesnyak, A.; Huang, Q.; Ross, K. A.

2018-04-01

We present observations of highly frustrated quasi-two-dimensional (2D) magnetic correlations in the honeycomb lattice layers of the Seff =1 /2 compound γ -BaCo2(PO4)2 (γ -BCPO). Specific heat shows a broad peak comprised of two weak kink features at TN 1˜6 K and TN 2˜3.5 K, the relative weights of which can be modified by sample annealing. Neutron powder diffraction measurements reveal short range quasi-2D order that is established below TN 1 and TN 2, at which two separate, incompatible, short range magnetic orders onset: commensurate antiferromagnetic correlations with correlation length ξc=60 ±2 Å (TN 1) and in quasi-2D helical domains with ξh=350 ±11 Å (TN 2). The ac magnetic susceptibility response lacks frequency dependence, ruling out spin freezing. Inelastic neutron scattering data on γ -BCPO is compared with linear spin wave theory, and two separate parameter regions of the XXZ J1-J2-J3 model with ferromagnetic nearest-neighbor exchange J1 are favored, both near regions of high classical degeneracy. High energy coherent excitations (˜10 meV) persist up to at least 40 K, suggesting strong in-plane correlations persist above TN. These data show that γ -BCPO is a rare highly frustrated, quasi-2D Seff =1 /2 honeycomb lattice material which resists long range magnetic order and spin freezing.

High-energy X-ray study of short range order and phase transformations in titanium-vanadium

International Nuclear Information System (INIS)

Ramsteiner, I.B.

2005-01-01

This work presents a study of configurational correlations and phase transformations in the binary alloy Ti-V, using high-energy X-ray diffraction. The experiments have been performed at the European Synchrotron Radiation Facility (ESRF) in Grenoble. The high-energy (60-100 keV) technique developed recently allows in-situ measurements on bulk material in transmission geometry. The first part of the thesis discusses multiple scattering effects which might occur with this method. These effects are experimentally verified and discussed. Special emphasis is put on the questions, whether they affect the results obtained with this method, and how they can be avoided. Understanding alloys on the most fundamental level requires knowledge about the atomic interaction potentials. Competing with entropy, these potentials determine the configurational short range order in a disordered alloy, which generates together with static and dynamic distortions the diffuse scattering. The thesis presents measurements and calculations of the diffuse scattering patterns of Ti-V. The calculations, taking into account configurational correlations, static distortions induced by atomic size mismatch and thermal diffuse scattering, agree with the experimental data. Structural transformations in Ti-V are carefully characterized using high-energy x-ray diffraction in combination with the complementary transmission electron microscopy (TEM). While the first technique allows to study the phenomena in-situ and time-resolved, TEM yields real space images and chemical information about the phases. Ti-V near the equiatomic composition is a beta-Ti-alloy. The body centered cubic beta phase is retained at room temperature by fast quenching. Aging the material below the phase transformation temperature, however, leads to the precipitation of hexagonal alpha titanium. Another transformation process confusing earlier works is identified as TiC formation from carbon impurities in the material. In addition

Flexible, highly sensitive pressure sensor with a wide range based on graphene-silk network structure

Science.gov (United States)

Liu, Ying; Tao, Lu-Qi; Wang, Dan-Yang; Zhang, Tian-Yu; Yang, Yi; Ren, Tian-Ling

2017-03-01

In this paper, a flexible, simple-preparation, and low-cost graphene-silk pressure sensor based on soft silk substrate through thermal reduction was demonstrated. Taking silk as the support body, the device had formed a three-dimensional structure with ordered multi-layer structure. Through a simple and low-cost process technology, graphene-silk pressure sensor can achieve the sensitivity value of 0.4 kPa - 1 , and the measurement range can be as high as 140 kPa. Besides, pressure sensor can have a good combination with knitted clothing and textile product. The signal had good reproducibility in response to different pressures. Furthermore, graphene-silk pressure sensor can not only detect pressure higher than 100 kPa, but also can measure weak body signals. The characteristics of high-sensitivity, good repeatability, flexibility, and comfort for skin provide the high possibility to fit on various wearable electronics.

Temperature-modulated annealing of c-plane sapphire for long-range-ordered atomic steps

International Nuclear Information System (INIS)

Yatsui, Takashi; Kuribara, Kazunori; Sekitani, Tsuyoshi; Someya, Takao; Yoshimoto, Mamoru

2016-01-01

High-quality single-crystalline sapphire is used to prepare various semiconductors because of its thermal stability. Here, we applied the tempering technique, which is well known in the production of chocolate, to prepare a sapphire substrate. Surprisingly, we successfully realised millimetre-range ordering of the atomic step of the sapphire substrate. We also obtained a sapphire atomic step with nanometre-scale uniformity in the terrace width and atomic-step height. Such sapphire substrates will find applications in the preparation of various semiconductors and devices. (paper)

Neutron scattering studies on chromatin higher-order structure

Energy Technology Data Exchange (ETDEWEB)

Graziano, V.; Gerchman, S.E.; Schneider, D.K.; Ramakrishnan, V. [Brookhaven National Laboratory, Upton, NY (United States)

1994-12-31

We have been engaged in studies of the structure and condensation of chromatin into the 30nm filament using small-angle neutron scattering. We have also used deuterated histone H1 to determine its location in the chromatin 30nm filament. Our studies indicate that chromatin condenses with increasing ionic strength to a limiting structure that has a mass per unit length of 6-7 nucleosomes/11 nm. They also show that the linker histone H1/H5 is located in the interior of the chromatin filament, in a position compatible with its binding to the inner face of the nucleosome. Analysis of the mass per unit length as a function of H5 stoichiometry suggests that 5-7 contiguous nucleosomes need to have H5 bound before a stable higher order structure can exist.

Neutron scattering studies on chromatin higher-order structure

International Nuclear Information System (INIS)

Graziano, V.; Gerchman, S.E.; Schneider, D.K.; Ramakrishnan, V.

1994-01-01

We have been engaged in studies of the structure and condensation of chromatin into the 30nm filament using small-angle neutron scattering. We have also used deuterated histone H1 to determine its location in the chromatin 30nm filament. Our studies indicate that chromatin condenses with increasing ionic strength to a limiting structure that has a mass per unit length of 6-7 nucleosomes/11 nm. They also show that the linker histone H1/H5 is located in the interior of the chromatin filament, in a position compatible with its binding to the inner face of the nucleosome. Analysis of the mass per unit length as a function of H5 stoichiometry suggests that 5-7 contiguous nucleosomes need to have H5 bound before a stable higher order structure can exist

Local atomic order of a metallic glass made visible by scanning tunneling microscopy

Science.gov (United States)

Luo, Yuansu; Samwer, Konrad

2018-06-01

Exploring the atomic level structure in amorphous materials by STM becomes extremely difficult due to the localized electronic states. Here we carried out STM studies on a quasi-low-dimensional film of metallic glass Zr65Cu27.5Al7.5 which is ‘ultrathin’ compared with the localization length and/or the length scale of short range order. The local electronic structure must appear more inherent, having states at E f available for tip-sample tunneling current. To enhance imaging contrasts between long-range and short-range orders, the highly oriented pyrolytic graphite was chosen as substrate, so that the structural heterogeneity arising from competition between the glass former ability and the epitaxy can be ascertained. A chemical order predicted for this system was observed in atomic ordered regimes (1–2 monolayers), accompanied with a superstructure with the period Zr–Cu(Al)–Zr along three hexagonal axes. The result implies a chemical short range order in disordered regimes, where polyhedral clusters are dominant with the solute atom Cu(Al) in the center. An attempt for the structural modelling was made based on high resolution STM images, giving icosahedral order on the surface and different Voronoi clusters in 3D space.

Electrohydrodynamic Direct-Write Orderly Micro/Nanofibrous Structure on Flexible Insulating Substrate

Directory of Open Access Journals (Sweden)

Jiang-Yi Zheng

2014-01-01

Full Text Available AC pulse-modulated electrohydrodynamic direct-writing (EDW was utilized to direct-write orderly micro/nanofibrous structure on the flexible insulating polyethylene terephthalate (PET substrate. During the EDW process, AC electrical field induced charges to reciprocate along the jet and decreased the charge repulsive force that applied on charged jet. Thanks to the smaller charge repulsive force, stable straight jet can be built up to direct-write orderly micro/nanofibrous structures on the insulating substrate. The minimum motion velocity required to direct-write straight line fibrous structure on insulating PET substrate was 700 mm/s. Moreover, the influences of AC voltage amplitude, frequency, and duty cycle ratio on the line width of fibrous structures were investigated. This work proposes a novel solution to overcome the inherent charge repulsion emerging on the insulating substrate, and promotes the application of EDW technology on the flexible electronics.

X-ray diffraction and Moessbauer studies of structural changes and L10 ordering kinetics during annealing of polycrystalline Fe51Pt49 thin films

International Nuclear Information System (INIS)

Spada, F.E.; Parker, F.T.; Platt, C.L.; Howard, J.K.

2003-01-01

Room-temperature x-ray diffraction and Moessbauer effect techniques have been used to characterize the structural features and local atomic environments of sputtered Fe 51 Pt 49 thin films following various isothermal treatments. Both techniques show that no significant changes occur in the chemically ordered L1 0 tetragonal phase after it has formed. In contrast, changes in the disordered face-centered-cubic (fcc) phase are observed prior to the transformation into the ordered tetragonal phase. Moessbauer measurements indicate the development of increasing short-range order in the disordered fcc phase with increasing annealing temperature. Asymmetries in the fcc x-ray diffraction profiles also suggest the presence of lattice distortions caused by atomic size differences commonly found in the quenched disordered fcc phase of materials that form ordered structures. Quasi-real-time kinetic measurements of the disorder→order transformation in sputtered Fe 51 Pt 49 thin films within the temperature range 300 deg. C≤T≤400 deg. C have also been conducted using high-temperature x-ray diffraction techniques. Significant differences are observed between the kinetic parameters determined in this study and those of previous reports. It is proposed that these differences arise from the lower temperature range investigated in the present work, where the gradual changes occurring in the fcc phase can influence the rate of the ordering transformation. Furthermore, because the initial state of disorder in Fe ∼50 Pt ∼50 films can be influenced by the deposition conditions, variability in the low-temperature ordering kinetics should be expected among Fe ∼50 Pt ∼50 films prepared under different conditions

Off-diagonal long-range order, cycle probabilities, and condensate fraction in the ideal Bose gas.

Science.gov (United States)

Chevallier, Maguelonne; Krauth, Werner

2007-11-01

We discuss the relationship between the cycle probabilities in the path-integral representation of the ideal Bose gas, off-diagonal long-range order, and Bose-Einstein condensation. Starting from the Landsberg recursion relation for the canonic partition function, we use elementary considerations to show that in a box of size L3 the sum of the cycle probabilities of length k>L2 equals the off-diagonal long-range order parameter in the thermodynamic limit. For arbitrary systems of ideal bosons, the integer derivative of the cycle probabilities is related to the probability of condensing k bosons. We use this relation to derive the precise form of the pik in the thermodynamic limit. We also determine the function pik for arbitrary systems. Furthermore, we use the cycle probabilities to compute the probability distribution of the maximum-length cycles both at T=0, where the ideal Bose gas reduces to the study of random permutations, and at finite temperature. We close with comments on the cycle probabilities in interacting Bose gases.

An ordering heuristic to develop the binary decision diagram based on structural importance

International Nuclear Information System (INIS)

Bartlett, L.M.; Andrews, J.D.

2001-01-01

Fault tree analysis is often used to assess risks within industrial systems. The technique is commonly used although there are associated limitations in terms of accuracy and efficiency when dealing with large fault tree structures. The most recent approach to aid the analysis of the fault tree diagram is the Binary Decision Diagram (BDD) methodology. To utilise the technique the fault tree structure needs to be converted into the BDD format. Converting the fault tree requires the basic events of the tree to be placed in an ordering. The ordering of the basic events is critical to the resulting size of the BDD, and ultimately affects the performance and benefits of this technique. A number of heuristic approaches have been developed to produce an optimal ordering permutation for a specific tree. These heuristic approaches do not always yield a minimal BDD structure for all trees. This paper looks at a heuristic that is based on the structural importance measure of each basic event. Comparing the resulting size of the BDD with the smallest generated from a set of six alternative ordering heuristics, this new structural heuristic produced a BDD of smaller or equal dimension on 77% of trials

Effect of short-range ordering on the electrical conductivity and superconducting properties of Nb6C5 single crystals

International Nuclear Information System (INIS)

Utkina, T.G.

1995-01-01

Niobium carbide, NbC x , belongs to the family of so called interstital phases. Metal atoms form a face-centered cubic lattice, whose octahedral interstices are occupied by carbon atoms. The fraction (1 - x) of interstices remain vacant, and this determines the nonstoichiometry of these phases: most of them are characterized by a wide homogeneity range, 0.70 m ≅ 3308 - 3886 K). In contrast, the metalloid atoms exhibit high mobility at relatively low temperatures. For compositions close to Nb 6 C 5 (0.81 O-D ≅ 1300 K. The presence of vacancies in the carbon sublattice considerably affects the physical properties of carbides, which depend not only on total vacancy concentration but also on their distribution, i.e., on the degree of ordering (both short-range and long-range order) in the metalloid sublattice. The purpose of this work is to study the effects of such ordering on the superconducting properties of Nb 6 C 5 single crystals

Structural and magnetic order of ThMn12-type rare earth-iron-aluminium intermetallics studied by neutron diffraction

International Nuclear Information System (INIS)

Schaefer, W.; Halevy, I.; Gal, J.

2000-01-01

neutron powder diffraction data of ThMn 12 -type compounds RFe 4 Al 8 , RFe 5 Al 7 , and RFe 6 Al 6 (R = heavy rare earth) are compared to work out the structural variations and the different magnetic properties of these ternary intermetallics as a function of increasing iron concentrations. The variations of unit cell metric, of atomic coordinations and of interatomic distances are discussed. A magnetic phase diagram is presented showing the increase of the magnetic ordering temperatures from 120 K to 340 K and the change of the magnetic order from two separate magnetic phase transitions of rare earth and iron sublattices to one common ferrimagnetic transition of both sublattices, when changing the ratio of Fe/Al atoms from 4/8 to 6/6, respectively. Long range order is hampered by frozen spins. Magnetically ordered rare earth and iron moments are given. (orig.)

Higher-Order Structure in Bacterial VapBC Toxin-Antitoxin Complexes

DEFF Research Database (Denmark)

Bendtsen, Kirstine L; Brodersen, Ditlev E

2017-01-01

Toxin-antitoxin systems are widespread in the bacterial kingdom, including in pathogenic species, where they allow rapid adaptation to changing environmental conditions through selective inhibition of key cellular processes, such as DNA replication or protein translation. Under normal growth...... that allow auto-regulation of transcription by direct binding to promoter DNA. In this chapter, we review our current understanding of the structural characteristics of type II toxin-antitoxin complexes in bacterial cells, with a special emphasis on the staggering variety of higher-order architecture...... conditions, type II toxins are inhibited through tight protein-protein interaction with a cognate antitoxin protein. This toxin-antitoxin complex associates into a higher-order macromolecular structure, typically heterotetrameric or heterooctameric, exposing two DNA binding domains on the antitoxin...

The electronic structure of ordered binary Co-Pt compounds

NARCIS (Netherlands)

Kootte, A.; Haas, C.; Groot, R.A. de

1991-01-01

In this article we present the results of spin-polarized band-structure calculations on the ordered binary compounds of Co-Pt. Comparison is made with experimental values for the magnetic moments. The results of our calculations show a non-local magnetic moment behaviour in these systems.

Experimental observations of transient phases during long-range ordering to Ni4Mo in a Ni-Mo-Fe-Cr alloy

International Nuclear Information System (INIS)

Tawancy, H.M.; Aboelfotoh, M.O.

1987-01-01

Experimental observations are reported of transient phases which form during long-range ordering to Ni 4 Mo (f.c.c. → Dl/sub a/ superlattice) in the quaternary alloy Ni-19.2 at% Mo-1.2 at% Fe-1.06 at% Cr using electron diffraction. In the early stages of ordering during isothermal annealing, diffuse intensity maxima centered at the short-range order reflections (1 1/2 O)/sub f.c.c./ and along /sub f.c.c./ directions are observed. Subsequently, a DO 22 superlattice is generated from the short-range order state. The coexistence of the DO 22 , Pt 2 Mo-type, and Dl/sub a/ superlattices is observed in this alloy system which indicates that these three superlattices have similar energy. With continued annealing, both the DO 22 and Pt 2 Mo-type superlattices have similar energy. With continued annealing, both the DO 22 and Pt 2 Mo-type superlattices disappear, indicating that they are transient phases. These results are not inconsistent with the theoretical treatments of ordered alloys which are based on an Ising model with pairwise atomic interactions. (author)

Symmetry analysis in the investigation of the order-disorder phase transition and possible structural deformations

Energy Technology Data Exchange (ETDEWEB)

Gurin, O V; Syromyatnikov, V N [AN SSSR, Sverdlovsk. Inst. Fiziki Metallov; Sikora, W [Joint Inst. for Nuclear Research, Dubna (USSR)

1984-08-01

Order-disorder phase transitions for the Me-X structures in Nb-H(D) hydrides with hydrogen (deuterium) ordering over the 12d tetrahedral interstices of the GAMMAsub(c)sup(v) lattice and for the Me-X and Me-X/sub 2/ oxides in the Ta-O system with oxygen ordering over octahedral 6b interstices are presented. The concentration of interstitial atoms is assumed to be constant. All possible models of ordered structures with a GAMMAsub(o)sup(b) lattice were determined using symmetry analysis. The possible structural deformations consistent with each variant of the ordering of the interstitial atoms were also considered. The structural deformations include the displacements of the metal atoms and of the centres of the interstices which were deduced using symmetry analysis. The results of the analysis of the final structure symmetry raise the question of understanding the nature of superstructure reflections in neutron diffraction patterns.

Structure and Dynamics of Quasi-Ordered Systems

International Nuclear Information System (INIS)

Eckert, J.; Redondo, A.; Henson, N.J.; Wang, W.; Hay, P.J.

1999-01-01

The functionality of many materials of both fundamental and technological interest is often critically dependent on the nature and extent of any disorder that may be present. In addition, it is often difficult to understand the nature of disorder in quite well ordered systems. There is therefore an urgent need to develop better tools, both experimental and computational, for the study of such quasi-ordered systems. To this end, the authors have used neutron diffraction studies in an attempt to locate small metal clusters or molecules randomly distributed inside microporous catalytic materials. Specifically, they have used pair distribution function (PDF) analysis, as well as inelastic neutron scattering (INS) spectroscopy, to study interactions between adsorbate molecules and a microporous matrix. They have interfaced these experimental studies with computations of PDF analysis as well as modeling of the dynamics of adsorbates. These techniques will be invaluable in elucidating the local structure and function of many of these classes of materials

Discrete integration of continuous Kalman filtering equations for time invariant second-order structural systems

Science.gov (United States)

Park, K. C.; Belvin, W. Keith

1990-01-01

A general form for the first-order representation of the continuous second-order linear structural-dynamics equations is introduced to derive a corresponding form of first-order continuous Kalman filtering equations. Time integration of the resulting equations is carried out via a set of linear multistep integration formulas. It is shown that a judicious combined selection of computational paths and the undetermined matrices introduced in the general form of the first-order linear structural systems leads to a class of second-order discrete Kalman filtering equations involving only symmetric sparse N x N solution matrices.

Long-range string orders and topological quantum phase transitions in the one-dimensional quantum compass model.

Science.gov (United States)

Wang, Hai Tao; Cho, Sam Young

2015-01-14

In order to investigate the quantum phase transition in the one-dimensional quantum compass model, we numerically calculate non-local string correlations, entanglement entropy and fidelity per lattice site by using the infinite matrix product state representation with the infinite time evolving block decimation method. In the whole range of the interaction parameters, we find that four distinct string orders characterize the four different Haldane phases and the topological quantum phase transition occurs between the Haldane phases. The critical exponents of the string order parameters β = 1/8 and the cental charges c = 1/2 at the critical points show that the topological phase transitions between the phases belong to an Ising type of universality classes. In addition to the string order parameters, the singularities of the second derivative of the ground state energies per site, the continuous and singular behaviors of the Von Neumann entropy and the pinch points of the fidelity per lattice site manifest that the phase transitions between the phases are of the second-order, in contrast to the first-order transition suggested in previous studies.

Long-range ferromagnetic order induced by a donor impurity band exchange in SnO{sub 2}:Er{sup 3+} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Aragón, F. H.; Coaquira, J. A. H. [Núcleo de Física Aplicada, Institute of Physics, University of Brasília, Brasília DF 70910-900 (Brazil); Chitta, V. A. [Instituto de Física, Universidade de São Paulo, São Paulo, SP 05508-000 (Brazil); Hidalgo, P. [Faculdade Gama-FGA, Sector Central Gama, Universidade de Brasília, Brasília, DF72405-610 (Brazil); Brito, H. F. [Instituto de Química, Universidade de São Paulo, São Paulo, SP 05508-000 (Brazil)

2013-11-28

In this work, the structural and magnetic properties of Er-doped SnO{sub 2} (SnO{sub 2}:Er) nanoparticles are reported. The SnO{sub 2}:Er nanoparticles have been synthesized by a polymer precursor method with Er content from 1.0% to 10.0%. X-ray diffraction results indicate the formation of only the rutile-type structure in all samples. The estimated mean crystallite size shows a decrease from ∼10 to ∼4 nm when the Er content is increased from 1.0% to 10.0%. The particle size values have been corroborated by transmission electron microscopy technique. The thermal dependence of the magnetization is consistent with the 3+ oxidation state of erbium ions for all samples. A strong paramagnetic-like behavior coexisting with a ferromagnetic phase has been determined for samples with Er content below 5.0%. Above this concentration, only a paramagnetic behavior has been determined. Isothermal magnetization curves are consistent with the occurrence of long-range ferromagnetic order mediated by donor electrons forming bound magnetic polarons which overlap to produce a spin-split impurity band.

Experimental demonstration of fractional-order oscillators of orders 2.6 and 2.7

KAUST Repository

Elwakil, A.S.; Agambayev, Agamyrat; Allagui, A.; Salama, Khaled N.

2017-01-01

The purpose of this work is to provide an experimental demonstration for the development of sinusoidal oscillations in a fractional-order Hartley-like oscillator. Solid-state fractional-order electric double-layer capacitors were first fabricated using graphene-percolated P(VDF-TrFE-CFE) composite structure, and then characterized by using electrochemical impedance spectroscopy. The devices exhibit the fractional orders of 0.6 and 0.74 respectively (using the model Zc=Rs+1/(jω)αCα), with the corresponding pseudocapacitances of approximately 93nFsec−0.4 and 1.5nFsec−0.26 over the frequency range 200kHz–6MHz (Rs < 15Ω). Then, we verified using these fractional-order devices integrated in a Hartley-like circuit that the fractional-order oscillatory behaviors are of orders 2.6 and 2.74.

Experimental demonstration of fractional-order oscillators of orders 2.6 and 2.7

KAUST Repository

Elwakil, A.S.

2017-02-07

The purpose of this work is to provide an experimental demonstration for the development of sinusoidal oscillations in a fractional-order Hartley-like oscillator. Solid-state fractional-order electric double-layer capacitors were first fabricated using graphene-percolated P(VDF-TrFE-CFE) composite structure, and then characterized by using electrochemical impedance spectroscopy. The devices exhibit the fractional orders of 0.6 and 0.74 respectively (using the model Zc=Rs+1/(jω)αCα), with the corresponding pseudocapacitances of approximately 93nFsec−0.4 and 1.5nFsec−0.26 over the frequency range 200kHz–6MHz (Rs < 15Ω). Then, we verified using these fractional-order devices integrated in a Hartley-like circuit that the fractional-order oscillatory behaviors are of orders 2.6 and 2.74.

Structural and Mechanical Hysteresis at the Order-Order Transition of Block Copolymer Micellar Crystals

Directory of Open Access Journals (Sweden)

Theresa A. LaFollette

2011-01-01

Full Text Available Concentrated solutions of a water-soluble block copolymer (PEO20-(PPO70-(PEO20 show a thermoreversible transition from a liquid to a gel. Over a range of concentration there also exists an order-order transition (OOT between cubically-packed spherical micelles and hexagonally-packed cylindrical micelles. This OOT displays a hysteresis between the heating and cooling transitions that is observed at both the macroscale through rheology and nanoscale through small angle neutron scattering (SANS. The hysteresis is caused by the persistence of the cubically-packed spherical micelle phase into the hexagonally-packed cylindrical micelle phase likely due to the hindered realignment of the spherical micelles into cylindrical micelles and then packing of the cylindrical micelles into a hexagonally-packed cylindrical micelle phase. This type of hysteresis must be fully characterized, and possibly avoided, for these block copolymer systems to be used as templates in nanocomposites.

Structural Ordering of Semiconducting Polymers and Small-Molecules for Organic Electronics

Science.gov (United States)

O'Hara, Kathryn Allison

Semiconducting polymers and small-molecules can be readily incorporated into electronic devices such as organic photovoltaics (OPVs), thermoelectrics (OTEs), organic light emitting diodes (OLEDs), and organic thin film transistors (OTFTs). Organic materials offer the advantage of being processable from solution to form flexible and lightweight thin films. The molecular design, processing, and resulting thin film morphology of semiconducting polymers drastically affect the optical and electronic properties. Charge transport within films of semiconducting polymers relies on the nanoscale organization to ensure electronic coupling through overlap of molecular orbitals and to provide continuous transport pathways. While the angstrom-scale packing details can be studied using X-ray scattering methods, an understanding of the mesoscale, or the length scale over which smaller ordered regions connect, is much harder to achieve. Grain boundaries play an important role in semiconducting polymer thin films where the average grain size is much smaller than the total distance which charges must traverse in order to reach the electrodes in a device. The majority of semiconducting polymers adopt a lamellar packing structure in which the conjugated backbones align in parallel pi-stacks separated by the alkyl side-chains. Only two directions of transport are possible--along the conjugated backbone and in the pi-stacking direction. Currently, the discussion of transport between crystallites is centered around the idea of tie-chains, or "bridging" polymer chains connecting two ordered regions. However, as molecular structures become increasingly complex with the development of new donor-acceptor copolymers, additional forms of connectivity between ordered domains should be considered. High resolution transmission electron microscopy (HRTEM) is a powerful tool for directly imaging the crystalline grain boundaries in polymer and small-molecule thin films. Recently, structures

Genetic population structure of Shoal Bass within their native range

Science.gov (United States)

Taylor, Andrew T.; Tringali, Michael D.; Sammons, Steven M.; Ingram, Travis R.; O'Rouke, Patrick M.; Peterson, Douglas L.; Long, James M.

2018-01-01

Endemic to the Apalachicola River basin of the southeastern USA, the Shoal Bass Micropterus cataractae is a fluvial‐specialist sport fish that is imperiled because of anthropogenic habitat alteration. To counter population declines, restorative stocking efforts are becoming an increasingly relevant management strategy. However, population genetic structure within the species is currently unknown, but it could influence management decisions, such as brood source location. Leveraging a collaborative effort to collect and genotype specimens with 16 microsatellite loci, our objective was to characterize hierarchical population structure and genetic differentiation of the Shoal Bass across its native range, including an examination of structuring mechanisms, such as relatedness and inbreeding levels. Specimens identified as Shoal Bass were collected from 13 distinct sites (N ranged from 17 to 209 per location) and were then taxonomically screened to remove nonnative congeners and hybrids (pure Shoal Bass N ranged from 13 to 183 per location). Our results revealed appreciable population structure, with five distinct Shoal Bass populations identifiable at the uppermost hierarchical level that generally corresponded with natural geographic features and anthropogenic barriers. Substructure was recovered within several of these populations, wherein differences appeared related to spatial isolation and local population dynamics. An analysis of molecular variance revealed that 3.6% of the variation in our data set was accounted for among three larger river drainages, but substructure within each river drainage also explained an additional 8.9% of genetic variation, demonstrating that management at a scale lower than the river drainage level would likely best conserve genetic diversity. Results provide a population genetic framework that can inform future management decisions, such as brood source location, so that genetic diversity within and among populations is

Investigation of interstitial atom ordering in energetically nonequivalent positions

CERN Document Server

Tashmetov, M Y; Mukhtarova, N N

2002-01-01

By X-ray and neutron diffraction methods the ordered structures of carbon atoms in complex carbide Ti sub 1 sub - sub x V sub x C sub 0 sub . sub 6 have been investigated. The one-phase samples have been prepared with cubic structure such as NaCl (space group Fm3m) by solid-phase vacuum sintering at 2070 K. The cubic ordered structure (sp.gr. Fd3d) with double parameter of the elementary cell in comparison with the initial one was formed after annealing the samples at 873 K (80 hours). The long-range order parameter (eta) is less than maximal in the investigated samples. It is established that at 980-1000 K the cubic ordered structure (sp.gr. Fd3m) transforms to the trigonal ordered structure (sp.gr. R3m; sp.gr. P3 sub 1 21). (author)

Ordering in rapidly solidified Ni/sub 2/Mo

International Nuclear Information System (INIS)

Kulkarni, U.D.; Dey, G.K.; Banerjee, S.

1988-01-01

Ordering processes in the Ni-Mo system have been a subject of several investigations. Although the ordering behaviour of the Ni/sub 4/Mo and the Ni/sub 3/Mo has been examined in detail, no such study has been reported in the case of the Ni/sub 2/Mo alloy. The lack of experimental work on ordering transformations in Ni/sub 2/Mo is presumably due to the difficulty in obtaining a single phase fcc alloy of this composition. Enhanced solid solubility of Mo in Ni, which accompanies rapid solidification processing (RSP) makes the formation of such a phase possible. The ordering processes in Ni-Mo based alloys show several remarkable features. Firstly, the alloy (15 - 28 at % Mo) quenched from the α -phase filed exhibit a short range order (SRO) characterized by the presence of intensity maxima at /1 1/2 0/ fcc positions of the reciprocal space. This state of SRO has been attributed to the occurrence of 1 1/2 O spinodal ordering in the system. Secondly, the transformation from the state of SRO to the equilibrium/metastable coherent long range ordered (LRO) structures appears to take place in a continuous manner at relatively low temperatures of aging. Three different coherent LRO structures, namely: the equilibrium Ni/sub 4/Mo (prototype structure D1/sub a/) and the metastable Ni/sub 3/Mo (DO/sub 22/) and Ni/sub 2/Mo (Pt/sub 2/Mo) structures have reported to evolve from the SRO alloy, depending upon the aging treatment and the composition of the alloy

Testing for long-range dependence in the Brazilian term structure of interest rates

International Nuclear Information System (INIS)

Cajueiro, Daniel O.; Tabak, Benjamin M.

2009-01-01

This paper presents empirical evidence of fractional dynamics in interest rates for different maturities for Brazil. A variation of a newly developed test for long-range dependence, the V/S statistic, with a post-blackening bootstrap is employed. Results suggest that Brazilian interest rates possess strong long-range dependence in volatility, even when considering the structural break in 1999. These findings imply that the development of policy models that give rise to long-range dependence in interest rates' volatility could be very useful. The long-short-term interest rates spread has strong long-range dependence, which suggests that traditional tests of expectation hypothesis of the term structure of interest rates may be misspecified.

Higher-order structure of Saccharomyces cerevisiae chromatin

International Nuclear Information System (INIS)

Lowary, P.T.; Widom, J.

1989-01-01

We have developed a method for partially purifying chromatin from Saccharomyces cerevisiae (baker's yeast) to a level suitable for studies of its higher-order folding. This has required the use of yeast strains that are free of the ubiquitous yeast killer virus. Results from dynamic light scattering, electron microscopy, and x-ray diffraction show that the yeast chromatin undergoes a cation-dependent folding into 30-nm filaments that resemble those characteristic of higher-cell chromatin; moreover, the packing of nucleosomes within the yeast 30-nm filaments is similar to that of higher cells. These results imply that yeast has a protein or protein domain that serves the role of the histone H 1 found in higher cells; physical and genetic studies of the yeast activity could help elucidate the structure and function of H 1. Images of the yeast 30-nm filaments can be used to test crossed-linker models for 30-nm filament structure

Long range energy transfer in graphene hybrid structures

International Nuclear Information System (INIS)

Gonçalves, Hugo; Bernardo, César; Moura, Cacilda; Belsley, Michael; Schellenberg, Peter; Ferreira, R A S; André, P S; Stauber, Tobias

2016-01-01

In this work we quantify the distance dependence for the extraction of energy from excited chromophores by a single layer graphene flake over a large separation range. To this end hybrid structures were prepared, consisting of a thin (2 nm) layer of a polymer matrix doped with a well chosen strongly fluorescent organic molecule, followed by an un-doped spacer layer of well-defined thicknesses made of the same polymer material and an underlying single layer of pristine, undoped graphene. The coupling strength is assessed through the variation of the fluorescence decay kinetics as a function of distance between the graphene and the excited chromophore molecules. Non-radiative energy transfer to the graphene was observed at distances of up to 60 nm; a range much greater than typical energy transfer distances observed in molecular systems. (paper)

Absence of a long-range ordered magnetic ground state in Pr3Rh4Sn13 studied through specific heat and inelastic neutron scattering

Science.gov (United States)

Nair, Harikrishnan S.; Ogunbunmi, Michael O.; Ghosh, S. K.; Adroja, D. T.; Koza, M. M.; Guidi, T.; Strydom, A. M.

2018-04-01

Signatures of absence of a long-range ordered magnetic ground state down to 0.36 K are observed in magnetic susceptibility, specific heat, thermal/electrical transport and inelastic neutron scattering data of the quasi-skutterudite compound Pr3Rh4Sn13 which crystallizes in the Yb3Rh4Sn13-type structure with a cage-like network of Sn atoms. In this structure, Pr3+ occupies a lattice site with D 2d point symmetry having a ninefold degeneracy corresponding to J  =  4. The magnetic susceptibility of Pr3Rh4Sn13 shows only a weak temperature dependence below 10 K otherwise remaining paramagnetic-like in the range, 10 K-300 K. From the inelastic neutron scattering intensity of Pr3Rh4Sn13 recorded at different temperatures, we identify excitations at 4.5(7) K, 5.42(6) K, 10.77(5) K, 27.27(5) K, 192.28(4) K and 308.33(3) K through a careful peak analysis. However, no signatures of long-range magnetic order are observed in the neutron data down to 1.5 K, which is also confirmed by the specific heat data down to 0.36 K. A broad Schottky-like peak is recovered for the magnetic part of the specific heat, C 4f, which suggests the role of crystal electric fields of Pr3+ . A crystalline electric field model consisting of 7 levels was applied to C 4f which leads to the estimation of energy levels at 4.48(2) K, 6.94(4) K, 11.23(8) K, 27.01(5) K, 193.12(6) K and 367.30(2) K. The CEF energy levels estimated from the heat capacity analysis are in close agreement with the excitation energies seen in the neutron data. The Sommerfeld coefficient estimated from the analysis of magnetic specific heat is γ = 761(6) mJ K-2 mol-Pr which suggests the formation of heavy itinerant quasi-particles in Pr3Rh4Sn13. Combining inelastic neutron scattering results, analysis of the specific heat data down to 0.36 K, magnetic susceptibility and, electrical and thermal transport, we establish the absence of long-range ordered magnetic ground state in Pr3Rh4Sn13.

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

Science.gov (United States)

Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

2017-07-28

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

Deuterium short-range order in Pd0.975Ag0.025D0.685 by diffuse neutron scattering

DEFF Research Database (Denmark)

Blaschko, O.; Klemencic, R.; Fratzl, P.

1983-01-01

By diffuse neutron scattering the D short-range order in a Pd0.975Ag0.025D0.685 crystal was investigated at 50 and 70K. The results are compared with the D ordering in the PdDx system previously investigated, and it is shown that the isointensity contours around the (1/2,1,0) point are similar...

Structural changes of small amplitude kinetic Alfvén solitary waves due to second-order corrections

International Nuclear Information System (INIS)

Choi, Cheong R.

2015-01-01

The structural changes of kinetic Alfvén solitary waves (KASWs) due to higher-order terms are investigated. While the first-order differential equation for KASWs provides the dispersion relation for kinetic Alfvén waves, the second-order differential equation describes the structural changes of the solitary waves due to higher-order nonlinearity. The reductive perturbation method is used to obtain the second-order and third-order partial differential equations; then, Kodama and Taniuti's technique [J. Phys. Soc. Jpn. 45, 298 (1978)] is applied in order to remove the secularities in the third-order differential equations and derive a linear second-order inhomogeneous differential equation. The solution to this new second-order equation indicates that, as the amplitude increases, the hump-type Korteweg-de Vries solution is concentrated more around the center position of the soliton and that dip-type structures form near the two edges of the soliton. This result has a close relationship with the interpretation of the complex KASW structures observed in space with satellites

Structural changes in the ordering processes of macromolecular compounds

International Nuclear Information System (INIS)

Kobayashi, M.; Tashiro, K.

1998-01-01

In order to clarify the microscopically-viewed relationship between the conformational ordering process and the aggregation process of the macromolecular chains in the phase transitions from melt to solid or from solution to gel, the time-resolved Fourier-transform infrared spectra and small-angle X-ray or neutron scattering data have been analyzed in an organized manner. Two concrete examples were presented. (1) In the gelation phenomenon of syndiotactic polystyrene-organic solvent system, the ordered TTGG conformation is formed and develops with time. This conformational ordering is accelerated by the aggregation of these chain segments, resulting in the formation of macroscopic gel network. (2) In the isothermal crystallization process from the melt of polyethylene, the following ordering mechanism was revealed. The conformationally-disordered short trans conformers appear at first in the random coils of the melt. These disordered trans sequences grow to longer and more regular trans sequences of the orthorhombic-type crystal and then the isolated lamellae are formed. Afterwards, the stacked lamellar structure is developed without change of lamellar thickness but with small decrease in the long period, indicating an insertion of new lamellae between the already produced lamellar layers

Fluctuations in medium-range structure of Bi-based metallic liquid alloys

International Nuclear Information System (INIS)

Ueno, H; Takeda, S; Kawakita, Y; Ohara, K; Kohara, S; Itou, M; Tahara, S

2012-01-01

Liquid structure of Bi 50 Zn 50 , which is situated at around the Bi-rich end of miscibility gap in Bi-Zn system, has been investigated by neutron and x-ray diffraction experiments and following analysis using reverse Monte Carlo (RMC) structural modelling. Among the partial correlations calculated from the structural model obtained by RMC, the Zn-Zn partial has a large temperature variation. It is found that there are medium-range fluctuations in Zn distribution which have a scale of 10 Å.

Second-order analysis of structured inhomogeneous spatio-temporal point processes

DEFF Research Database (Denmark)

Møller, Jesper; Ghorbani, Mohammad

Statistical methodology for spatio-temporal point processes is in its infancy. We consider second-order analysis based on pair correlation functions and K-functions for first general inhomogeneous spatio-temporal point processes and second inhomogeneous spatio-temporal Cox processes. Assuming...... spatio-temporal separability of the intensity function, we clarify different meanings of second-order spatio-temporal separability. One is second-order spatio-temporal independence and relates e.g. to log-Gaussian Cox processes with an additive covariance structure of the underlying spatio......-temporal Gaussian process. Another concerns shot-noise Cox processes with a separable spatio-temporal covariance density. We propose diagnostic procedures for checking hypotheses of second-order spatio-temporal separability, which we apply on simulated and real data (the UK 2001 epidemic foot and mouth disease data)....

Out-of-order event processing in kinetic data structures

DEFF Research Database (Denmark)

Abam, Mohammad; de Berg, Mark; Agrawal, Pankaj

2011-01-01

’s for the maintenance of several fundamental structures such as kinetic sorting and kinetic tournament trees, which overcome the difficulty by employing a refined event scheduling and processing technique. We prove that the new event scheduling mechanism leads to a KDS that is correct except for finitely many short......We study the problem of designing kinetic data structures (KDS’s for short) when event times cannot be computed exactly and events may be processed in a wrong order. In traditional KDS’s this can lead to major inconsistencies from which the KDS cannot recover. We present more robust KDS...

Short-range order structures of self-assembled Ge quantum dots probed by multiple-scattering extended x-ray absorption fine structure

International Nuclear Information System (INIS)

Sun Zhihu; Wei Shiqiang; Kolobov, A.V.; Oyanagi, H.; Brunner, K.

2005-01-01

Multiple-scattering extended x-ray absorption fine structure (MS-EXAFS) has been used to investigate the local structures around Ge atoms in self-assembled Ge-Si quantum dots (QDs) grown on Si(001) substrate. The MS effect of Ge QDs is dominated by the scattering path Ge 0 →B 1 →B 2 →Ge 0 (DS2), which contributes a signal destructively interfering with that of the second shell single-scattering path (SS2). MS-EXAFS analysis reveals that the degree of Ge-Si intermixing for Ge-Si QDs strongly depends on the temperature at which the silicon cap layer is overgrown. It is found that the interatomic distances (R Ge-Ge and R Ge-Si ) within the third nearest-neighbor shells in Ge-Si QDs indicate the compressively strained nature of QDs. The present study demonstrates that the MS-EXAFS provides detailed information on the QDs strain and the Ge-Si mixing beyond the nearest neighbors

Growth and structure of L1 sub 0 ordered FePt films on GaAs(001)

CERN Document Server

Nefedov, A; Theis-Broehl, K; Zabel, H; Doi, M; Schuster, E; Keune, W

2002-01-01

The structural properties of epitaxial L1 sub 0 ordered FePt(001) films, grown by molecular beam epitaxy (alternating deposition of Fe and Pt atomic layers) on buffer-Pt/seed-Fe/GaAs(001) have been studied by in situ reflection high-energy electron diffraction and by ex situ x-ray scattering as a function of the growth conditions. Reflection high-energy electron diffraction intensity oscillations measured during FePt layer growth provide evidence for island growth at T sub s = 200 deg. C and quasi layer-by-layer growth at T sub s = 350 deg. C. From small-angle and wide-angle x-ray scattering it was found that the degree of epitaxy depends critically on morphology of the seed layer and the substrate roughness. X-ray diffraction analysis showed that the long-range order parameter increases from near zero for films grown at 200 deg. C to 0.65 for films grown at 350 deg. C. This confirms the fact that the order parameter is mainly determined by the surface mobility of the atoms which is controlled experimentally ...

Molecular Design of Branched and Binary Molecules at Ordered Interfaces

Energy Technology Data Exchange (ETDEWEB)

Genson, Kirsten Larson [Iowa State Univ., Ames, IA (United States)

2005-01-01

This study examined five different branched molecular architectures to discern the effect of design on the ability of molecules to form ordered structures at interfaces. Photochromic monodendrons formed kinked packing structures at the air-water interface due to the cross-sectional area mismatch created by varying number of alkyl tails and the hydrophilic polar head group. The lower generations formed orthorhombic unit cell with long range ordering despite the alkyl tails tilted to a large degree. Favorable interactions between liquid crystalline terminal groups and the underlying substrate were observed to compel a flexible carbosilane dendrimer core to form a compressed elliptical conformation which packed stagger within lamellae domains with limited short range ordering. A twelve arm binary star polymer was observed to form two dimensional micelles at the air-water interface attributed to the higher polystyrene block composition. Linear rod-coil molecules formed a multitude of packing structures at the air-water interface due to the varying composition. Tree-like rod-coil molecules demonstrated the ability to form one-dimensional structures at the air-water interface and at the air-solvent interface caused by the preferential ordering of the rigid rod cores. The role of molecular architecture and composition was examined and the influence chemically competing fragments was shown to exert on the packing structure. The amphiphilic balance of the different molecular series exhibited control on the ordering behavior at the air-water interface and within bulk structures. The shell nature and tail type was determined to dictate the preferential ordering structure and molecular reorganization at interfaces with the core nature effect secondary.

Higher order magnetic modulation structures in rare earth metal, alloys and compounds under extreme conditions

International Nuclear Information System (INIS)

Kawano, S.

2003-01-01

Magnetic materials consisting of rare earth ions form modulation structures such as a helical or sinusoidal structure caused by the oscillating magnetic interaction between rare earth ions due to RKKY magnetic interaction. These modulation structures, in some cases, develop further to higher order modulation structures by additional modulations caused by higher order crystalline electric field, magnetic interactions such as spin-lattice interaction, external magnetic field and pressure. The higher order modulation structures are observed in a spin-slip structure or a helifan structure in Ho, and a tilt helix structure in a TbEr alloy. Paramagnetic ions originated from frustration generate many magnetic phases under applied external magnetic field. KUR neutron diffraction groups have performed the development and adjustment of high-pressure instruments and external magnetic fields for neutron diffraction spectrometers. The studies of 'neutron diffraction under extreme conditions' by the seven groups are described in this report. (Y. Kazumata)

The model of the long-range effect in solids: Evolution of structure, clusters of internal boundaries, and their statistical descriptors

Science.gov (United States)

Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

2017-12-01

It is known that the multifocal mechanism of genesis of structure of heterogeneous materials provokes intensive formation of internal boundaries. In the present papers, the dependence of the structure and properties of material on the characteristic size and shape, the number and size distribution, and the character of interaction of individual internal boundaries and their clusters is studied. The limitation on the applicability of the material damage coefficient is established; the effective information descriptor of internal boundaries is proposed. An idea of the effect of long-range interaction in irradiated solids on the realization of the second-order phase transition is introduced; a phenomenological percolation model of the effect is proposed.

Coupling of structure to magnetic and superconducting orders in quasi-one-dimensional K2Cr3As3

Science.gov (United States)

Taddei, K. M.; Zheng, Q.; Sefat, A. S.; de la Cruz, C.

2017-11-01

Quasi-one-dimensional A2Cr3As3 (with A =K , Cs, Rb) is an intriguing new family of superconductors which exhibit many similar features to the cuprate and iron-based unconventional superconductor families. Yet, in contrast to these systems, no charge or magnetic ordering has been observed which could provide the electronic correlations presumed necessary for an unconventional superconducting pairing mechanism—an absence which defies predictions of first-principles models. We report the results of neutron scattering experiments on polycrystalline K2Cr3As3 (Tc˜7 K ) which probed the low-temperature dynamics near Tc. Neutron diffraction data evidence a subtle response of the nuclear lattice to the onset of superconductivity while inelastic scattering reveals a highly dispersive column of intensity at the commensurate wave vector q =(00 1/2 ) which loses intensity beneath Tc—indicative of short-range magnetic fluctuations. Using linear spin-wave theory, we model the observed scattering and suggest a possible structure to the short-range magnetic order. These observations suggest that K2Cr3As3 is in close proximity to a magnetic instability and that the incipient magnetic order both couples strongly to the lattice and competes with superconductivity, in direct analogy with the iron-based superconductors.

Third-order QCD corrections to the charged-current structure function F3

International Nuclear Information System (INIS)

Moch, S.; Vermaseren, J.A.M.; Vogt, A.

2008-12-01

We compute the coefficient function for the charge-averaged W ± -exchange structure function F 3 in deep-inelastic scattering (DIS) to the third order in massless perturbative QCD. Our new three-loop contribution to this quantity forms, at not too small values of the Bjorken variable x, the dominant part of the next-to-next-to-next-to-leading order corrections. It thus facilitates improved determinations of the strong coupling α s and of 1/Q 2 power corrections from scaling violations measured in neutrino-nucleon DIS. The expansion of F 3 in powers of α s is stable at all values of x relevant to measurements at high scales Q 2 . At small x the third-order coefficient function is dominated by diagrams with the colour structure d abc d abc not present at lower orders. At large x the coefficient function for F 3 is identical to that of F 1 up to terms vanishing for x→1. (orig.)

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

Energy Technology Data Exchange (ETDEWEB)

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in [Physics Enclave, Plot No-664/4825, Lane-4A, Shree Vihar, Bhubaneswar-24, Odisha (India); Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperature dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.

Neutron diffraction studies on ordered and disordered materials

International Nuclear Information System (INIS)

Krishna, P.S.R

2016-01-01

Knowledge of the symmetry and distribution of atoms in the unit cell and the bonding between atoms is the key point for understanding, designing and manipulating chemical behavior or physical properties of novel materials for technological applications. This could be achieved using diffraction techniques. At the Dhruva national facility, BARC, Mumbai, a Powder diffractometer (PD2) and a High-Q diffractometer (HQD) are in operation for more than 2 decades. PD2 and HQD are equipped with banks of 5 and 10 position sensitive detectors (PSD) respectively, to cover the Q-ranges 9.4 Å -1 and 15 Å -1 respectively. The resolutions (Δd/d) of these instruments are 0.8% (λ = 1.24 Å) and 2.5% (λ = 0.78 Å). We report about the studies of changes in the long range order in crystalline materials as a function of temperature and/or composition as well as short and intermediate range orders studied in amorphous materials on these diffractometers in recent years. PD2 has been extensively used in the structural/phase transition studies of ferroics, multiferroics, nanoferrites along with magnetic structure determinations. On the other hand, HQD has been extensively used to understand the short and intermediate range order in network glasses like chalcogenides, H-bonded alcohols, Telluride glasses etc. We will be discussing the recent structural results obtained on many of these crystalline systems, glasses and molecular fluids on both of these diffractometers. (author)

Phylogeographic structure and northward range expansion in the barnacle Chthamalus fragilis

Directory of Open Access Journals (Sweden)

Annette F. Govindarajan

2015-04-01

Full Text Available The barnacle Chthamalus fragilis is found along the US Atlantic seaboard historically from the Chesapeake Bay southward, and in the Gulf of Mexico. It appeared in New England circa 1900 coincident with warming temperatures, and is now a conspicuous member of rocky intertidal communities extending through the northern shore of Cape Cod, Massachusetts. The origin of northern C. fragilis is debated. It may have spread to New England from the northern end of its historic range through larval transport by ocean currents, possibly mediated by the construction of piers, marinas, and other anthropogenic structures that provided new hard substrate habitat. Alternatively, it may have been introduced by fouling on ships originating farther south in its historic distribution. Here we examine mitochondrial cytochrome c oxidase I sequence diversity and the distribution of mitochondrial haplotypes of C. fragilis from 11 localities ranging from Cape Cod, to Tampa Bay, Florida. We found significant genetic structure between northern and southern populations. Phylogenetic analysis revealed three well-supported reciprocally monophyletic haplogroups, including one haplogroup that is restricted to New England and Virginia populations. While the distances between clades do not suggest cryptic speciation, selection and dispersal barriers may be driving the observed structure. Our data are consistent with an expansion of C. fragilis from the northern end of its mid-19th century range into Massachusetts.

Intermediate-range order in mesoporous silicas investigated by a high-energy X-ray diffraction technique

International Nuclear Information System (INIS)

Wakihara, Toru; Fan, Wei; Ogura, Masaru; Okubo, Tatsuya; Kohara, Shinji; Sankar, Gopinathan

2008-01-01

We perform a high-energy X-ray diffraction study comparing bulk amorphous silica with MCM-41 and SBA-15 that are representative mesoporous silicas prepared in basic and acidic conditions, respectively. It is revealed that mesoporous silicas, especially SBA-15, have less ordered structures and contain larger fractions of three- and four-membered rings than does bulk amorphous silica. (author)

Strain-induced ordered structure of titanium carbide during depositing diamond on Ti alloy substrate

Energy Technology Data Exchange (ETDEWEB)

Li, X.J., E-mail: lixj@alum.imr.ac.cn [College of Material Science and Engineering, Key Laboratory of Advanced Structural Materials, Ministry of Education, Changchun University of Technology, Changchun, 130012 (China); He, L.L., E-mail: llhe@imr.ac.cn [Shenyang National Lab of Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Li, Y.S. [Department of Mechanical Engineering, University of Saskatchewan, Saskatoon S7N 5A9, SK (Canada); Plasma Physics Laboratory, University of Saskatchewan, Saskatoon, SK S7N 5E2 (Canada); Yang, Q. [Department of Mechanical Engineering, University of Saskatchewan, Saskatoon S7N 5A9, SK (Canada); Hirose, A. [Plasma Physics Laboratory, University of Saskatchewan, Saskatoon, SK S7N 5E2 (Canada)

2017-01-15

During the deposition of diamond films on Ti alloy substrates, titanium carbide is a common precipitated phase, preferentially formed at the interfacial region. However, in this case, the precipitation of an ordered structure of titanium carbide has not been reported. In our work, a long periodic ordered structure of TiC has been observed at the deposited diamond film/Ti alloy interface by high resolution transmission electron microscopy (HRTEM). The long periodic ordered structure is identified as 6H-type. The formation mechanism is revealed by comparative studies on the different structures of TiC precipitated under different diamond deposition conditions in terms of deposition time, atmosphere and temperature. A large number of carbon vacancies in the interfacial precipitated TiC phase are verified through electron energy loss spectroscopy (EELS) quantification analysis. However, an ordered arrangement of these carbon vacancies occurs only when the interfacial stress is large enough to induce the precipitation of 6H-type TiC. The supplementary analysis by X-ray diffraction (XRD) further confirms that additional diffraction peaks presented in the XRD patterns are corresponding to the precipitation of 6H-type TiC. - Highlights: •Different structures of TiC are observed during deposited diamond on Ti alloy. •One is common NaCl structure, the other is periodic structure. •The periodic structure is identified as 6H-type by HRTEM. •Carbon vacancies are verified to always exist in the TiC phase. •The precipitation of 6H-type TiC is mainly affected by interfacial stress.

Strain-induced ordered structure of titanium carbide during depositing diamond on Ti alloy substrate

International Nuclear Information System (INIS)

Li, X.J.; He, L.L.; Li, Y.S.; Yang, Q.; Hirose, A.

2017-01-01

During the deposition of diamond films on Ti alloy substrates, titanium carbide is a common precipitated phase, preferentially formed at the interfacial region. However, in this case, the precipitation of an ordered structure of titanium carbide has not been reported. In our work, a long periodic ordered structure of TiC has been observed at the deposited diamond film/Ti alloy interface by high resolution transmission electron microscopy (HRTEM). The long periodic ordered structure is identified as 6H-type. The formation mechanism is revealed by comparative studies on the different structures of TiC precipitated under different diamond deposition conditions in terms of deposition time, atmosphere and temperature. A large number of carbon vacancies in the interfacial precipitated TiC phase are verified through electron energy loss spectroscopy (EELS) quantification analysis. However, an ordered arrangement of these carbon vacancies occurs only when the interfacial stress is large enough to induce the precipitation of 6H-type TiC. The supplementary analysis by X-ray diffraction (XRD) further confirms that additional diffraction peaks presented in the XRD patterns are corresponding to the precipitation of 6H-type TiC. - Highlights: •Different structures of TiC are observed during deposited diamond on Ti alloy. •One is common NaCl structure, the other is periodic structure. •The periodic structure is identified as 6H-type by HRTEM. •Carbon vacancies are verified to always exist in the TiC phase. •The precipitation of 6H-type TiC is mainly affected by interfacial stress.

Effect of long-range repulsive Coulomb interactions on packing structure of adhesive particles.

Science.gov (United States)

Chen, Sheng; Li, Shuiqing; Liu, Wenwei; Makse, Hernán A

2016-02-14

The packing of charged micron-sized particles is investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the effect of interparticle Coulomb force. It is found that increasing the charge on particles causes a remarkable decrease of the packing volume fraction ϕ and the average coordination number 〈Z〉, indicating a looser and chainlike structure. Force-scaling analysis shows that the long-range Coulomb interaction changes packing structures through its influence on particle inertia before they are bonded into the force networks. Once contact networks are formed, the expansion effect caused by repulsive Coulomb forces are dominated by short-range adhesion. Based on abundant results from simulations, a dimensionless adhesion parameter Ad*, which combines the effects of the particle inertia, the short-range adhesion and the long-range Coulomb interaction, is proposed and successfully scales the packing results for micron-sized particles within the latest derived adhesive loose packing (ALP) regime. The structural properties of our packings follow well the recent theoretical prediction which is described by an ensemble approach based on a coarse-grained volume function, indicating some kind of universality in the low packing density regime of the phase diagram regardless of adhesion or particle charge. Based on the comprehensive consideration of the complicated inter-particle interactions, our findings provide insight into the roles of short-range adhesion and repulsive Coulomb force during packing formation and should be useful for further design of packings.

Higher-order glass-transition singularities in systems with short-ranged attractive potentials

International Nuclear Information System (INIS)

Goetze, W; Sperl, M

2003-01-01

Within the mode-coupling theory for the evolution of structural relaxation, the A 4 -glass-transition singularities are identified for systems of particles interacting with a hard-sphere repulsion complemented by different short-ranged potentials: Baxter's singular potential regularized by a large-wavevector cut-off, a model for the Asakura-Oosawa depletion attraction, a triangular potential, a Yukawa attraction, and a square-well potential. The regular potentials yield critical packing fractions, critical Debye-Waller factors, and critical amplitudes very close to each other. The elastic moduli and the particle localization lengths for corresponding states of the Yukawa system and the square-well system may differ by up to 20 and 10%, respectively

Aspects of second-order analysis of structured inhomogeneous spatio-temporal processes

DEFF Research Database (Denmark)

Møller, Jesper; Ghorbani, Mohammad

2012-01-01

Statistical methodology for spatio-temporal point processes is in its infancy. We consider second-order analysis based on pair correlation functions and K-functions for general inhomogeneous spatio-temporal point processes and for inhomogeneous spatio-temporal Cox processes. Assuming spatio......-temporal separability of the intensity function, we clarify different meanings of second-order spatio-temporal separability. One is second-order spatio-temporal independence and relates to log-Gaussian Cox processes with an additive covariance structure of the underlying spatio-temporal Gaussian process. Another...... concerns shot-noise Cox processes with a separable spatio-temporal covariance density. We propose diagnostic procedures for checking hypotheses of second-order spatio-temporal separability, which we apply on simulated and real data....

Ordering effects on structure and specific heat of nonstoichiometric titanium carbide

International Nuclear Information System (INIS)

Lipatnikov, V.N.; Gusev, A.I.

1999-01-01

The experimental results on the change in the crystal structure and specific heat of the nonstoichiometric titanium carbide TiC y (0.5 2 C phases with cubic and trigonal symmetry and the rhombic ordered Ti 3 C 2 phase are formed in the titanium carbide at the temperature below 1000 K by the phase transitions mechanism. The temperatures and heats of the order-disorder phase transitions are determined [ru

Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

KAUST Repository

Zhu, Yihan

2012-08-28

The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

Correlation between short-range order, optical properties and UV-absorption ability in tellurate glasses; Poster M7

Energy Technology Data Exchange (ETDEWEB)

Burger, H; Tews, W; Vogel, W; Kozhukharov, V [Jena Univ. (Germany)

1989-01-01

Tellurate glasses, with as second components Al[sub 2]O[sub 3], PbO, PbF[sub 2], PbCl[sub 2], PbBr[sub 2], PbSO[sub 4], ZnO, B[sub 2]O[sub 3], P[sub 2]O[sub 5], Li[sub 2]O, Na[sub 2]O, K[sub 2]O, MgO and BaO as well as some glasses from ternary TeO[sub 2]-P[sub 2]O[sub 5]-RO systems (R is Pb, Ba and Zn ions), have been investigated. Transmittance spectra in UV and VIS region of some selected glasses have been measured. A correlation between optical properties and UV absorption edge of the transmittance have been done. Using p[sup 31]-NMR spectroscopy the structural changes on short-range level order are studied. A strong influence on the refraction and dispersion values as well as UV-absorption ability of the glasses is established. For p[sup 31] -NMR spectroscopy investigations of crystalline phosphotellurites and related phosphotellurite glasses the TeO[sub 2]-P[sub 2]O[sub 5B]aO ternary system have been chosen. (author).

Short-range structure and thermal properties of barium tellurite glasses

Science.gov (United States)

Kaur, Amarjot; Khanna, Atul; Gonzàlez, Fernando

2017-05-01

BaO-TeO2 glasses containing 10 to 20 BaO mol% were prepared and characterized by X-ray diffraction, density measurements, differential scanning calorimetry and Raman spectroscopy. Glass density decreases with increase in BaO concentration from 10 to 20 mol%, due to replacement of heavier TeO2 by lighter BaO, however glass transition temperature (Tg) increases significantly from a value of 318°C to 327°C due to increase in average single bond enthalpy of the tellurite network. Raman studies found that glass short-range structure consists of TeO4 and TeO3 structural units and BaO modifies the network by producing the structural transformation: TeO4→ TeO3.

Extinction order and altered community structure rapidly disrupt ecosystem functioning.

Science.gov (United States)

Larsen, Trond H; Williams, Neal M; Kremen, Claire

2005-05-01

By causing extinctions and altering community structure, anthropogenic disturbances can disrupt processes that maintain ecosystem integrity. However, the relationship between community structure and ecosystem functioning in natural systems is poorly understood. Here we show that habitat loss appeared to disrupt ecosystem functioning by affecting extinction order, species richness and abundance. We studied pollination by bees in a mosaic of agricultural and natural habitats in California and dung burial by dung beetles on recently created islands in Venezuela. We found that large-bodied bee and beetle species tended to be both most extinction-prone and most functionally efficient, contributing to rapid functional loss. Simulations confirmed that extinction order led to greater disruption of function than predicted by random species loss. Total abundance declined with richness and also appeared to contribute to loss of function. We demonstrate conceptually and empirically how the non-random response of communities to disturbance can have unexpectedly large functional consequences.

Does quasi-long-range order in the two-dimensional XY model really survive weak random phase fluctuations?

International Nuclear Information System (INIS)

Mudry, Christopher; Wen Xiaogang

1999-01-01

Effective theories for random critical points are usually non-unitary, and thus may contain relevant operators with negative scaling dimensions. To study the consequences of the existence of negative-dimensional operators, we consider the random-bond XY model. It has been argued that the XY model on a square lattice, when weakly perturbed by random phases, has a quasi-long-range ordered phase (the random spin wave phase) at sufficiently low temperatures. We show that infinitely many relevant perturbations to the proposed critical action for the random spin wave phase were omitted in all previous treatments. The physical origin of these perturbations is intimately related to the existence of broadly distributed correlation functions. We find that those relevant perturbations do enter the Renormalization Group equations, and affect critical behavior. This raises the possibility that the random XY model has no quasi-long-range ordered phase and no Kosterlitz-Thouless (KT) phase transition

Regge behaviour of structure functions and evolution of gluon structure function upto next-to-leading order at low-x

International Nuclear Information System (INIS)

Jamil, U.; Sarma, J.K.

2011-01-01

Evolution of gluon structure function from Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations upto next-to-leading order at low-x is presented assuming the Regge behaviour of structure functions. We compare our results of gluon structure function with GRV 98 global parameterization and show the compatibility of Regge behaviour of structure functions with PQCD. (author)

Magnetic anisotropy and chemical long-range order in epitaxial ferrimagnetic CrPt sub 3 films

CERN Document Server

Maret, M; Köhler, J; Poinsot, R; Ulhaq-Bouillet, C; Tonnerre, J M; Berar, J F; Bucher, E

2000-01-01

Thin films of CrPt sub 3 were prepared by molecular beam epitaxy on both Al sub 2 O sub 3 (0 0 0 1) and MgO(0 0 1) substrates, either directly by co-deposition of Cr and Pt at high temperatures or after in situ annealing of superlattices [Cr(2 A)/Pt(7 A)]. In situ RHEED observations and X-ray diffraction measurements have allowed us to check the single-crystal quality of CrPt sub 3 films and to determine the degree of L1 sub 2 -type long-range order (LRO). In films co-deposited between 850 deg. C and 950 deg. C a nearly perfect LRO has been observed. As in bulk alloys, such ordering yields a ferrimagnetic order, while the disordered films are non-magnetic. In contrast with the ferromagnetic L1 sub 2 -type ordered CoPt sub 3 (1 1 1) films, the ferrimagnetic CrPt sub 3 (1 1 1) films exhibit perpendicular magnetic anisotropy with quality factors, K sub u /K sub d , as large as 5 and large coercivities around 450 kA/m. Such anisotropy could be related to the arrangement of Cr atoms, which owing to their large mag...

A study of the structural stability of TiC, TiN and TiO in the pressure range up to 65 GPa using synchrotron radiation

International Nuclear Information System (INIS)

Noerlund Christensen, A.; Gerward, L.; Staun Olsen, J.; Steenstrup, S.

1990-01-01

Structural phase transformations in TiC, TiN and TiO could possibly occur at high pressure because of the non-stoichiometric nature of these compounds. The NaCl structure could then possibly transform to the CsCl structure, in which case the coordination number would increase from six to eight. This is in agreement with the general rule that the coordination number increases with pressure. The present work was undertaken in order to investigate possible structural phase transformations in TiC, TiN and TiO in the pressure range up to 65 GPa (=650 kbar). (orig.)

Short-range order of germanium selenide glass

Indian Academy of Sciences (India)

Carlo (RMC) simulations are useful to compute the partial pair distribution ... recent times,13 the sorption ability of Ge20Se80 thin films, ... and the structural configuration is adjusted so as to mini- ... it is accepted with probability exp(−(χ2 n − χ2.

Data Structures: Sequence Problems, Range Queries, and Fault Tolerance

DEFF Research Database (Denmark)

Jørgensen, Allan Grønlund

performance and money in the design of todays high speed memory technologies. Hardware, power failures, and environmental conditions such as cosmic rays and alpha particles can all alter the memory in unpredictable ways. In applications where large memory capacities are needed at low cost, it makes sense......The focus of this dissertation is on algorithms, in particular data structures that give provably ecient solutions for sequence analysis problems, range queries, and fault tolerant computing. The work presented in this dissertation is divided into three parts. In Part I we consider algorithms...... to assume that the algorithms themselves are in charge for dealing with memory faults. We investigate searching, sorting and counting algorithms and data structures that provably returns sensible information in spite of memory corruptions....

Band Structure and Optical Properties of Ordered AuCu3

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Lengkeek, H. P.

1979-01-01

The optical spectra of ordered AuCu3 have been measured at low temperatures by a direct ellipsometric technique. We find several structural elements above the absorption edge as well as in the infrared. The measured spectra are interpreted in terms of the interband absorption calculated from an ab...

Disentangling neighbors and extended range density oscillations in monatomic amorphous semiconductors.

Science.gov (United States)

Roorda, S; Martin, C; Droui, M; Chicoine, M; Kazimirov, A; Kycia, S

2012-06-22

High energy x-ray diffraction measurements of pure amorphous Ge were made and its radial distribution function (RDF) was determined at high resolution, revealing new information on the atomic structure of amorphous semiconductors. Fine structure in the second peak in the RDF provides evidence that a fraction of third neighbors are closer than some second neighbors; taking this into account leads to a narrow distribution of tetrahedral bond angles, (8.5 ± 0.1)°. A small peak which appears near 5 Å upon thermal annealing shows that some ordering in the dihedral bond-angle distribution takes place during structural relaxation. Extended range order is detected (in both a-Ge and a-Si) which persists to beyond 20 Å, and both the periodicity and its decay length increase upon thermal annealing. Previously, the effect of structural relaxation was only detected at intermediate range, involving reduced tetrahedral bond-angle distortions. These results enhance our understanding of the atomic order in continuous random networks and place significantly more stringent requirements on computer models intending to describe these networks, or their alternatives which attempt to describe the structure in terms of an arrangement of paracrystals.

Coupling of order parameters, chirality, and interfacial structures in multiferroic materials.

Science.gov (United States)

Conti, Sergio; Müller, Stefan; Poliakovsky, Arkady; Salje, Ekhard K H

2011-04-13

We study optimal interfacial structures in multiferroic materials with a biquadratic coupling between two order parameters. We discover a new duality relation between the strong coupling and the weak coupling regime for the case of isotropic gradient terms. We analyze the phase diagram depending on the coupling constant and anisotropy of the gradient term, and show that in a certain regime the secondary order parameter becomes activated only in the interfacial region.

First-order character of the displacive structural transition in BaWO4

International Nuclear Information System (INIS)

Tan Da-Yong; Xiao Wan-Sheng; Zhou Wei; Chen Ming; Xiong Xiao-Lin; Song Mao-Shuang

2012-01-01

Nearly all displacive transitions have been considered to be continuous or second order, and the rigid unit mode (RUM) provides a natural candidate for the soft mode. However, in-situ X-ray diffraction and Raman measurements show clearly the first-order evidences for the scheelite-to-fergusonite displacive transition in BaWO 4 : a 1.6% volume collapse, coexistence of phases, and hysteresis on release of pressure. Such first-order signatures are found to be the same as the soft modes in BaWO 4 , which indicates the scheelite-to-fergusonite displacive phase transition hides a deeper physical mechanism. By the refinement of atomic displacement parameters, we further show that the first-order character of this phase transition stems from a coupling of large compression of soft BaO 8 polyhedrons to the small displacive distortion of rigid WO 4 tetrahedrons. Such a coupling will lead to a deeper physical insight in the phase transition of the common scheelite-structured compounds. (condensed matter: structural, mechanical, and thermal properties)

Smooth- and rough-wall boundary layer structure from high spatial range particle image velocimetry

Science.gov (United States)

Squire, D. T.; Morrill-Winter, C.; Hutchins, N.; Marusic, I.; Schultz, M. P.; Klewicki, J. C.

2016-10-01

Two particle image velocimetry arrangements are used to make true spatial comparisons between smooth- and rough-wall boundary layers at high Reynolds numbers across a very wide range of streamwise scales. Together, the arrangements resolve scales ranging from motions on the order of the Kolmogorov microscale to those longer than twice the boundary layer thickness. The rough-wall experiments were obtained above a continuous sandpaper sheet, identical to that used by Squire et al. [J. Fluid Mech. 795, 210 (2016), 10.1017/jfm.2016.196], and cover a range of friction and equivalent sand-grain roughness Reynolds numbers (12 000 ≲δ+≲ 18000, 62 ≲ks+≲104 ). The smooth-wall experiments comprise new and previously published data spanning 6500 ≲δ+≲17 000 . Flow statistics from all experiments show similar Reynolds number trends and behaviors to recent, well-resolved hot-wire anemometry measurements above the same rough surface. Comparisons, at matched δ+, between smooth- and rough-wall two-point correlation maps and two-point magnitude-squared coherence maps demonstrate that spatially the outer region of the boundary layer is the same between the two flows. This is apparently true even at wall-normal locations where the total (inner-normalized) energy differs between the smooth and rough wall. Generally, the present results provide strong support for Townsend's [The Structure of Turbulent Shear Flow (Cambridge University Press, Cambridge, 1956), Vol. 1] wall-similarity hypothesis in high Reynolds number fully rough boundary layer flows.

Higher-order Brunnian structures and possible physical realizations

DEFF Research Database (Denmark)

A. Baas, Nils; V. Fedorov, D.; S. Jensen, A.

2014-01-01

We consider few-body bound state systems and provide precise definitions of Borromean and Brunnian systems. The initial concepts are more than a hundred years old and originated in mathematical knot-theory as purely geometric considerations. About thirty years ago they were generalized and applied...... to the binding of systems in nature. It now appears that recent generalization to higher order Brunnian structures may potentially be realized as laboratory made or naturally occurring systems. With the binding energy as measure, we discuss possibilities of physical realization in nuclei, cold atoms...

Nonmetal effect on ordering structures in titanium carbide

International Nuclear Information System (INIS)

Tashmetov, M.Yu.; Ehm, V.T.; Savenko, B.M.

1997-01-01

The effect of oxygen and nitrogen atoms on formation of intermediate, cubic and trigonal ordering structures in the titanium carbide is studied through the roentgenography and neutron radiography methods. Metal atoms in the TiC 0.545 O 0.08 , TiC 0.545 N 0.09 samples under study are shifted from ideal positions in the direction from vacancies to metalloid atoms. In the intermediate cubic phase the values of the titanium atoms free parameter in both samples are identical, but they differ from analogous values in the titanium carbide

Direct observation of the bandwidth-disorder induced variation of charge/orbital ordering structure in RE0.5(Ca1-ySry)1.5MnO4

International Nuclear Information System (INIS)

Yu, X Z; Arima, T; Kaneko, Y; He, J P; Mathieu, R; Asaka, T; Hara, T; Kimoto, K; Matsui, Y; Tokura, Y

2007-01-01

Changes in the charge/orbital ordering (CO/OO) structure with the bandwidth of the e g band and quenched disorder were investigated in doped manganites RE 0.5 (Ca 1-y Sr y ) 1.5 MnO 4 (RE = Pr,Eu) with a single-layer perovskite structure. A systematic study of the modulation structure associated with the CO/OO phase demonstrated that the long-range commensurate structure changes to a short-range incommensurate structure with increasing Sr content through the enhancement of the bandwidth and quenched disorder in these systems. At the same time, the transition temperature of CO/OO (T CO/OO ) decreases. Changes in structure and T CO/OO with different A-site combinations reveal that the CO/OO phase is strongly suppressed by the widening of the e g band and the stronger quenched disorder in these layered manganites. (fast track communication)

Short-range structure and thermal properties of lead tellurite glasses

Science.gov (United States)

Hirdesh, Kaur, Amarjot; Khanna, Atul; Gonzàlez, Fernando

2017-05-01

PbO-TeO2 glasses having composition: xPbO-(100 - x)TeO2 (x = 10, 15 and 20 mol%) were prepared by melt quenching and characterized by X-ray diffraction, density measurements, differential scanning calorimetry and Raman spectroscopy. Glass density increases from 5.89 to 6.22 g cm-3 with increase in PbO concentration from 10 to 20 mol%, due to the replacement of TeO2 by heavier PbO. DSC studies found that glass transition temperature (Tg) decreases from a value of 295°C to 281°C. Raman studies found that glass short-range structure consists of TeO4 and TeO3 structural units and that PbO modifies the network by the structural transformation: TeO4 to TeO3.

Structure function analysis of long-range correlations in plasma turbulence

International Nuclear Information System (INIS)

Yu, C.X.; Gilmore, M.; Peebles, W.A.; Rhodes, T.L.

2003-01-01

Long-range correlations (temporal and spatial) have been predicted in a number of different turbulence models, both analytical and numerical. These long-range correlations are thought to significantly affect cross-field turbulent transport in magnetically confined plasmas. The Hurst exponent, H - one of a number of methods to identify the existence of long-range correlations in experimental data - can be used to quantify self-similarity scalings and correlations in the mesoscale temporal range. The Hurst exponent can be calculated by several different algorithms, each of which has particular advantages and disadvantages. One method for calculating H is via structure functions (SFs). The SF method is a robust technique for determining H with several inherent advantages that has not yet been widely used in plasma turbulence research. In this article, the SF method and its advantages are discussed in detail, using both simulated and measured fluctuation data from the DIII-D tokamak [J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)]. In addition, it is shown that SFs used in conjunction with rescaled range analysis (another method for calculating H) can be used to mitigate the effects of coherent modes in some cases

Engineering lipid structure for recognition of the liquid ordered membrane phase

International Nuclear Information System (INIS)

Bordovsky, Stefan S.; Wong, Christopher S.; Bachand, George D.; Stachowiak, Jeanne C.; Sasaki, Darryl Y.

2016-01-01

The selective partitioning of lipid components in phase-separated membranes is essential for domain formation involved in cellular processes. Identifying and tracking the movement of lipids in cellular systems would be improved if we understood how to achieve selective affinity between fluorophore-labeled lipids and membrane assemblies. Furthermore, we investigated the structure and chemistry of membrane lipids to evaluate lipid designs that partition to the liquid ordered (L_o) phase. A range of fluorophores at the headgroup position and lengths of PEG spacer between the lipid backbone and fluorophore were examined. On a lipid body with saturated palmityl or palmitoyl tails, we found that although the lipid tails can direct selective partitioning to the L_o phase through favorable packing interactions, headgroup hydrophobicity can override the partitioning behavior and direct the lipid to the disordered membrane phase (L_d). The PEG spacer can serve as a buffer to mute headgroup–membrane interactions and thus improve L_o phase partitioning, but its effect is limited with strongly hydrophobic fluorophore headgroups. We present a series of lipid designs leading to the development of novel fluorescently labeled lipids with selective affinity for the L_o phase.

Dynamic magnetic susceptibility of systems with long-range magnetic order

International Nuclear Information System (INIS)

Vannette, Matthew Dano

2009-01-01

The utility of the TDR as an instrument in the study of magnetically ordered materials has been expanded beyond the simple demonstration purposes. Results of static applied magnetic field dependent measurements of the dynamic magnetic susceptibility, ?, of various ferromagnetic (FM) and antiferromagnetic (AFM) materials showing a range of transition temperatures (1-800 K) are presented. Data was collected primarily with a tunnel diode resonator (TDR) at different radio-frequencies (∼10-30 MHz). In the vicinity of TC local moment ferromagnets show a very sharp, narrow peak in ? which is suppressed in amplitude and shifted to higher temperatures as the static bias field is increased. Unexpectedly, critical scaling analysis fails for these data. It is seen that these data are frequency dependent, however there is no simple method whereby measurement frequency can be changed in a controllable fashion. In contrast, itinerant ferromagnets show a broad maximum in ? well below TC which is suppressed and shifts to lower temperatures as the dc bias field is increased. The data on itinerant ferromagnets is fitted to a semi-phenomenological model that suggests the sample response is dominated by the uncompensated minority spins in the conduction band. Concluding remarks suggest possible scenarios to achieve frequency resolved data using the TDR as well as other fields in which the apparatus may be exploited.

Structure/Processing Relationships of Highly Ordered Lead Salt Nanocrystal Superlattices

KAUST Repository

Hanrath, Tobias; Choi, Joshua J.; Smilgies, Detlef-M.

2009-01-01

We investigated the influence of processing conditions, nanocrystal/substrate interactions and solvent evaporation rate on the ordering of strongly interacting nanocrystals by synergistically combining electron microscopy and synchrotron-based small-angle X-ray scattering analysis. Spin-cast PbSe nanocrystal films exhibited submicrometer-sized supracrystals with face-centered cubic symmetry and (001)s planes aligned parallel to the substrate. The ordering of drop-cast lead salt nanocrystal films was sensitive to the nature of the substrate and solvent evaporation dynamics. Nanocrystal films drop-cast on rough indium tin oxide substrates were polycrystalline with small grain size and low degree of orientation with respect to the substrate, whereas films drop-cast on flat Si substrates formed highly ordered face-centered cubic supracrystals with close-packed (111)s planes parallel to the substrate. The spatial coherence of nanocrystal films drop-cast in the presence of saturated solvent vapor was significantly improved compared to films drop-cast in a dry environment. Solvent vapor annealing was demonstrated as a postdeposition technique to modify the ordering of nanocrystals in the thin film. Octane vapor significantly improved the long-range order and degree of orientation of initially disordered or polycrystalline nanocrystal assemblies. Exposure to 1,2-ethanedithiol vapor caused partial displacement of surface bound oleic acid ligands and drastically degraded the degree of order in the nanocrystal assembly. © 2009 American Chemical Society.

Structure/Processing Relationships of Highly Ordered Lead Salt Nanocrystal Superlattices

KAUST Repository

Hanrath, Tobias

2009-10-27

We investigated the influence of processing conditions, nanocrystal/substrate interactions and solvent evaporation rate on the ordering of strongly interacting nanocrystals by synergistically combining electron microscopy and synchrotron-based small-angle X-ray scattering analysis. Spin-cast PbSe nanocrystal films exhibited submicrometer-sized supracrystals with face-centered cubic symmetry and (001)s planes aligned parallel to the substrate. The ordering of drop-cast lead salt nanocrystal films was sensitive to the nature of the substrate and solvent evaporation dynamics. Nanocrystal films drop-cast on rough indium tin oxide substrates were polycrystalline with small grain size and low degree of orientation with respect to the substrate, whereas films drop-cast on flat Si substrates formed highly ordered face-centered cubic supracrystals with close-packed (111)s planes parallel to the substrate. The spatial coherence of nanocrystal films drop-cast in the presence of saturated solvent vapor was significantly improved compared to films drop-cast in a dry environment. Solvent vapor annealing was demonstrated as a postdeposition technique to modify the ordering of nanocrystals in the thin film. Octane vapor significantly improved the long-range order and degree of orientation of initially disordered or polycrystalline nanocrystal assemblies. Exposure to 1,2-ethanedithiol vapor caused partial displacement of surface bound oleic acid ligands and drastically degraded the degree of order in the nanocrystal assembly. © 2009 American Chemical Society.

Revealing Hidden Structural Order Controlling Both Fast and Slow Glassy Dynamics in Supercooled Liquids

Directory of Open Access Journals (Sweden)

Hua Tong

2018-03-01

Full Text Available The dynamics of a supercooled liquid near the glass transition is characterized by two-step relaxation, fast β and slow α relaxations. Because of the apparently disordered nature of glassy structures, there have been long debates over whether the origin of drastic slowing-down of the α relaxation accompanied by heterogeneous dynamics is thermodynamic or dynamic. Furthermore, it has been elusive whether there is any deep connection between fast β and slow α modes. To settle these issues, here we introduce a set of new structural order parameters characterizing sterically favored structures with high local packing capability, and then access structure-dynamics correlation by a novel nonlocal approach. We find that the particle mobility is under control of the static order parameter field. The fast β process is controlled by the instantaneous order parameter field locally, resulting in short-time particle-scale dynamics. Then the mobility field progressively develops with time t, following the initial order parameter field from disorder to more ordered regions. As is well known, the heterogeneity in the mobility field (dynamic heterogeneity is maximized with a characteristic length ξ_{4}, when t reaches the relaxation time τ_{α}. We discover that this mobility pattern can be predicted solely by a spatial coarse graining of the initial order parameter field at t=0 over a length ξ without any dynamical information. Furthermore, we find a relation ξ∼ξ_{4}, indicating that the static length ξ grows coherently with the dynamic one ξ_{4} upon cooling. This further suggests an intrinsic link between τ_{α} and ξ: the growth of the static length ξ is the origin of dynamical slowing-down. These we confirm for the first time in binary glass formers both in two and three spatial dimensions. Thus, a static structure has two intrinsic characteristic lengths, particle size and ξ, which control dynamics in local and nonlocal manners, resulting

Revealing Hidden Structural Order Controlling Both Fast and Slow Glassy Dynamics in Supercooled Liquids

Science.gov (United States)

Tong, Hua; Tanaka, Hajime

2018-01-01

The dynamics of a supercooled liquid near the glass transition is characterized by two-step relaxation, fast β and slow α relaxations. Because of the apparently disordered nature of glassy structures, there have been long debates over whether the origin of drastic slowing-down of the α relaxation accompanied by heterogeneous dynamics is thermodynamic or dynamic. Furthermore, it has been elusive whether there is any deep connection between fast β and slow α modes. To settle these issues, here we introduce a set of new structural order parameters characterizing sterically favored structures with high local packing capability, and then access structure-dynamics correlation by a novel nonlocal approach. We find that the particle mobility is under control of the static order parameter field. The fast β process is controlled by the instantaneous order parameter field locally, resulting in short-time particle-scale dynamics. Then the mobility field progressively develops with time t , following the initial order parameter field from disorder to more ordered regions. As is well known, the heterogeneity in the mobility field (dynamic heterogeneity) is maximized with a characteristic length ξ4, when t reaches the relaxation time τα. We discover that this mobility pattern can be predicted solely by a spatial coarse graining of the initial order parameter field at t =0 over a length ξ without any dynamical information. Furthermore, we find a relation ξ ˜ξ4, indicating that the static length ξ grows coherently with the dynamic one ξ4 upon cooling. This further suggests an intrinsic link between τα and ξ : the growth of the static length ξ is the origin of dynamical slowing-down. These we confirm for the first time in binary glass formers both in two and three spatial dimensions. Thus, a static structure has two intrinsic characteristic lengths, particle size and ξ , which control dynamics in local and nonlocal manners, resulting in the emergence of the two

Monte Carlo simulation study of a selforganisation process leading to ordered precipitate structures

International Nuclear Information System (INIS)

Zirkelbach, F.; Haeberlen, M.; Lindner, J.K.N.; Stritzker, B.

2007-01-01

Periodically arranged, selforganised, nanometric, amorphous precipitates have been observed after high-fluence ion implantations into solids for a number of ion/target combinations at certain implantation conditions. A model describing the ordering process based on compressive stress exerted by the amorphous inclusions as a result of the density change upon amorphisation is introduced. A Monte Carlo simulation code, which focuses on high-fluence carbon implantations into silicon, is able to reproduce experimentally observed nanolamella distributions as well as the formation of continuous amorphous layers. By means of simulation, the selforganisation process becomes traceable and detailed information about the compositional and structural state during the ordering process is obtained. Based on simulation results, a recipe is proposed for producing broad distributions of ordered lamellar structures

Supramolecular order and structural dynamics: A STM study of 2H-tetraphenylporphycene on Cu(111)

Energy Technology Data Exchange (ETDEWEB)

Stark, Michael; Träg, Johannes; Ditze, Stefanie; Steinrück, Hans-Peter; Marbach, Hubertus, E-mail: hubertus.marbach@fau.de [Lehrstuhl für Physikalische Chemie II, Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Interdisciplinary Center for Molecular Materials (ICMM), Universität Erlangen-Nürnberg, Henkestr. 42, 91054 Erlangen (Germany); Brenner, Wolfgang; Jux, Norbert [Lehrstuhl für Organische Chemie II, Universität Erlangen-Nürnberg, Henkestr. 42, 91054 Erlangen (Germany)

2015-03-14

The adsorption of 2H-tetraphenylporphycene (2HTPPc) on Cu(111) was investigated by scanning tunneling microscopy (STM). At medium coverages, supramolecular ordered islands are observed. The individual 2HTPPc molecules appear as two pairs of intense protrusions which are separated by an elongated depression. In the islands, the molecules are organized in rows oriented along one of the close packed Cu(111) substrate rows; the structure is stabilized by T-type interactions of the phenyl substituents of neighboring molecules. Two types of rows are observed, namely, highly ordered rows in which all molecules exhibit the same orientation, and less ordered rows in which the molecules exhibit two perpendicular orientations. Altogether, three different azimuthal orientations of 2HTPPc are observed within one domain, all of them rotated by 15° ± 1° relative to one closed packed Cu direction. The highly ordered rows are always separated by either one or two less ordered rows, with the latter structure being the thermodynamically more stable one. The situation in the islands is highly dynamic, such that molecules in the less ordered rows occasionally change orientation, also complete highly ordered rows can move. The supramolecular order and structural dynamics are discussed on the basis of the specific molecule-substrate and molecule-molecule interactions.

Electronic structure of ordered and disordered Fe sub 3 Pt

CERN Document Server

Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

2003-01-01

The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

Cultural order and participatory local development: structure for the occupational therapist practice

Directory of Open Access Journals (Sweden)

Ricardo Lopes Correia

2016-01-01

Full Text Available The Cultural Order is understood as the expression of a game of interdependencies determinations between local and global social groups, pairs identified by productions, values and behavior that consciously guide the life projects and the expansion of a collective freedom. Based on a Social Science research and with theoretical mark of Nobert Elias and Amartya Sen, this article aims to present a theoretical-practice structure of the approach in participatory local development- PLD to the occupational therapist surround by the construction of collective life projects, in order to operationalize in the practice of the community question, understood as the strengths that singularize the participation. We discuss the use of the PLD approach to the occupational therapist in a flexible structure, aiming to guarantee its domain, the Human Occupation, and the set of interventions, technologies, sustained in the management of the activities of daily living. The approach in participatory local development presents itself as an important structural outline to the community actions, and it is the occupational therapist role to be an articulator of the Local Cultural Order dimensions, to deal with the target population their work processes of continuity in collective life projects and expansion of freedom.

Hydrothermal stability investigation of micro- and mesoporous silica containing long-range ordered cobalt oxide clusters by XAS.

Science.gov (United States)

Liu, Liang; Wang, David K; Kappen, Peter; Martens, Dana L; Smart, Simon; Diniz da Costa, João C

2015-07-15

This work investigates the hydrothermal stability of cobalt doped silica materials with different Co/Si molar ratios (0, 0.05, 0.10, and 0.25). The resultant materials were characterized by N2 sorption and chemical structures by Raman and X-ray absorption spectroscopy before and after a harsh hydrothermal exposure (550 °C, 75 mol% vapour and 40 h). The cobalt silica materials showed a lower surface area loss from 48% to 12% with increasing Co/Si molar ratio from 0.05 to 0.25 and relatively maintaining their pore size distribution, while pure silica exhibited significant surface area reduction (80%) and pore size broadening. For low cobalt loading sample (Co/Si = 0.05), the cobalt was highly dispersed in the silica network in a tetrahedral coordination with oxygen and a small proportion of Co-Co interaction in the second shell. Long range order Co3O4 was observed when Co/Si molar ratio increased to 0.10 and 0.25. The hydrothermal exposure did not affect the local cobalt environments and no cobalt-silicon interaction was observed by X-ray absorption spectroscopy. The hydrothermal stability of the silica matrix was attributed to the physical barrier of cobalt oxide in opposing densification and silica mobility under harsh hydrothermal conditions.

Effect of high-temperature quenching on the magnetostructural transformations and the long-range atomic order of Ni–Mn–Sn and Ni–Mn–Sb metamagnetic shape memory alloys

International Nuclear Information System (INIS)

Sánchez-Alarcos, V.; Pérez-Landazábal, J.I.; Recarte, V.; Lucia, I.; Vélez, J.; Rodríguez-Velamazán, J.A.

2013-01-01

The influence of high-temperature thermal treatments on the martensitic transformation and the magnetic properties of Ni–Mn–Sn and Ni–Mn–Sb metamagnetic shape memory alloys have been investigated by calorimetric and magnetic measurements. Contrary to Ni–Mn–Ga and Ni–Mn–In systems, the martensitic transformation and Curie temperatures of Ni–Mn–Sn and Ni–Mn–Sb alloys are found to be unaffected by the increasing quenching temperature. Neutron diffraction measurements confirm the null effect of quenching on the next-nearest-neighbors atomic order due to the negligible L2 1 atomic disorder achieved with high-temperature annealings. The analysis of long-range order also suggests that no L2 1 –B2 ordering transition takes place in the studied alloys, thus indicating an unusually high stability of the L2 1 structure. The obtained results show that the magnetostructural properties of Ni–Mn–Sn and Ni–Mn–Sb alloys cannot be properly tuned by means of standard thermal treatments

Neutrino-Nucleus Interactions and the Short-Range Structure of Nuclei

Energy Technology Data Exchange (ETDEWEB)

Cavanna, F. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Palamara, O. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Schiavilla, R. [Old Dominion Univ., Norfolk, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Soderberg, M. [Syracuse Univ., NY (United States); Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Wiringa, R. B. [Argonne National Lab. (ANL), Argonne, IL (United States)

2015-01-08

Improvements in theoretical modeling of Short Range structures and phenomena, and comparisons with data, will require sustained collaboration between nuclear theorists and neutrino experimentalists. The extensive history of studying this area of nuclear physics in electron- and hadron-scattering experiments, coupled with the transformative capabilities of LArTPCs to identify neutrinos, will provide a ripe opportunity for new discoveries that will further our understanding of the nucleus.

Photometric analysis of the structure evolution on the Pb-19.4%Sn melt surface in the S-L temperature range

Directory of Open Access Journals (Sweden)

Lyakhovitskii M.M.

2011-05-01

Full Text Available The structure evolution of alloys in solidification range is considered as the first-order phase transformation from the solid state to the liquid one, which occurs by the mechanism of nucleation and growth of more symmetrical phase to less symmetrical crystalline phase. The kinetic regularities of this transformation are studied by the method of the photometric analysis of structure images (PHASI, which makes it possible to establish the temperature dependence of the relationship between the solid and liquid phases and their distribution on the melt surface. The PHASI method is based on the combined analysis of the brightness spectra of the visible light reflections from the sample surface and of the distribution of its scattering centers in different intensity intervals. The data on the structure evolution of the Sn+19.4%Pb alloy upon melting and solidification were considered in parallel with the measured spectra of sound signals. It was revealed that a distinct maximum is observed in the temperature dependence of radiation energy in the temperature range of phase transformation from the liquid into the solid state and hot crack formation occurs near the transition zone in the region of the contact of the ingot with the crucible.

Experimental verifications of a structural damage identification technique using reduced order finite-element model

Science.gov (United States)

Li, Rui; Zhou, Li; Yang, Jann N.

2010-04-01

An objective of the structural health monitoring system is to identify the state of the structure and to detect the damage when it occurs. Analysis techniques for the damage identification of structures, based on vibration data measured from sensors, have received considerable attention. Recently, a new damage tracking technique, referred to as the adaptive quadratic sum-square error (AQSSE) technique, has been proposed, and simulation studies demonstrated that the AQSSE technique is quite effective in identifying structural damages. In this paper, the adaptive quadratic sumsquare error (AQSSE) along with the reduced-order finite-element method is proposed to identify the damages of complex structures. Experimental tests were conducted to verify the capability of the proposed damage detection approach. A series of experimental tests were performed using a scaled cantilever beam subject to the white noise and sinusoidal excitations. The capability of the proposed reduced-order finite-element based adaptive quadratic sum-square error (AQSSE) method in detecting the structural damage is demonstrated by the experimental results.

Thermal ageing and short-range ordering of Alloy 690 between 350 and 550 °C

Energy Technology Data Exchange (ETDEWEB)

Mouginot, Roman, E-mail: roman.mouginot@aalto.fi [Aalto University School of Engineering, Department of Mechanical Engineering, Otakaari 4, 02150 Espoo (Finland); Sarikka, Teemu [Aalto University School of Engineering, Department of Mechanical Engineering, Otakaari 4, 02150 Espoo (Finland); Heikkilä, Mikko [University of Helsinki, Laboratory of Inorganic Chemistry, A.I.Virtasen Aukio 1, 00560 Helsinki (Finland); Ivanchenko, Mykola; Ehrnstén, Ulla [VTT Technical Research Centre of Finland LTD, Kemistintie 3, 02150 Espoo (Finland); Kim, Young Suk; Kim, Sung Soo [Korea Atomic Energy Research Institute, Daedeok-Daero, 989-111, Yuseong, Daejeon, 34057 (Korea, Republic of); Hänninen, Hannu [Aalto University School of Engineering, Department of Mechanical Engineering, Otakaari 4, 02150 Espoo (Finland)

2017-03-15

Thermal ageing of Alloy 690 triggers an intergranular (IG) carbide precipitation and is known to promote an ordering reaction causing lattice contraction. It may affect the long-term primary water stress corrosion cracking (PWSCC) resistance of pressurized water reactor (PWR) components. Four conditions of Alloy 690 (solution annealed, cold-rolled and/or heat-treated) were aged between 350 and 550 °C for 10 000 h and characterized. Although no direct observation of ordering was made, variations in hardness and lattice parameter were attributed to the formation of short-range ordering (SRO) in all conditions with a peak level at 420 °C, consistent with the literature. Prior heat treatment induced ordering before thermal ageing. At higher temperatures, stress relaxation, recrystallization and α-Cr precipitation were observed in the cold-worked samples, while a disordering reaction was inferred in all samples based on a decrease in hardness. IG precipitation of M{sub 23}C{sub 6} carbides increased with increasing ageing temperature in all conditions, as well as diffusion-induced grain boundary migration (DIGM). - Highlights: • SRO was suggested in Alloy 690 with 9.18 wt% Fe after thermal ageing at 350, 420 and 475 °C. • Prior thermal treatment promoted SRO before ageing. • Cold work led to recrystallization and precipitation of α-Cr upon ageing at 550 °C. • Thermal ageing promoted IG precipitation of Cr-rich M{sub 23}C{sub 6} carbides and DIGM.

Environmental constraints shaping constituent order in emerging communication systems: Structural iconicity, interactive alignment and conventionalization.

Science.gov (United States)

Christensen, Peer; Fusaroli, Riccardo; Tylén, Kristian

2016-01-01

Where does linguistic structure come from? Recent gesture elicitation studies have indicated that constituent order (corresponding to for instance subject-verb-object, or SVO in English) may be heavily influenced by human cognitive biases constraining gesture production and transmission. Here we explore the alternative hypothesis that syntactic patterns are motivated by multiple environmental and social-interactional constraints that are external to the cognitive domain. In three experiments, we systematically investigate different motivations for structure in the gestural communication of simple transitive events. The first experiment indicates that, if participants communicate about different types of events, manipulation events (e.g. someone throwing a cake) and construction events (e.g. someone baking a cake), they spontaneously and systematically produce different constituent orders, SOV and SVO respectively, thus following the principle of structural iconicity. The second experiment shows that participants' choice of constituent order is also reliably influenced by social-interactional forces of interactive alignment, that is, the tendency to re-use an interlocutor's previous choice of constituent order, thus potentially overriding affordances for iconicity. Lastly, the third experiment finds that the relative frequency distribution of referent event types motivates the stabilization and conventionalization of a single constituent order for the communication of different types of events. Together, our results demonstrate that constituent order in emerging gestural communication systems is shaped and stabilized in response to multiple external environmental and social factors: structural iconicity, interactive alignment and distributional frequency. Copyright © 2015 Elsevier B.V. All rights reserved.

Dynamic range majority data structures

DEFF Research Database (Denmark)

Elmasry, Amr Ahmed Abd Elmoneim; He, Meng; Munro, J. Ian

2011-01-01

Given a set P of n coloured points on the real line, we study the problem of answering range α-majority (or "heavy hitter") queries on P. More specifically, for a query range Q, we want to return each colour that is assigned to more than an α-fraction of the points contained in Q. We present a ne...

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters

Energy Technology Data Exchange (ETDEWEB)

Johnson, Brian B [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Purba, Victor [University of Minnesota; Jafarpour, Saber [University of California Santa-Barbara; Bullo, Francesco [University of California Santa-Barbara; Dhople, Sairaj V. [University of Minnesota

2017-08-21

Next-generation power networks will contain large numbers of grid-connected inverters satisfying a significant fraction of system load. Since each inverter model has a relatively large number of dynamic states, it is impractical to analyze complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model with lumped parameters for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. We show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as any individual inverter in the system. Numerical simulations validate the reduced-order model.

Long range ordered magnetic and atomic structures of the quasicrystal approximant in the Tb-Au-Si system

Czech Academy of Sciences Publication Activity Database

Gebresenbut, G.; Andersson, M. S.; Beran, Přemysl; Manuel, P.; Nordblad, P.; Sahlberg, M.; Gomez, C. P.

2014-01-01

Roč. 26, č. 32 (2014), s. 322202 ISSN 0953-8984 R&D Projects: GA MŠk(XE) LM2011019 EU Projects: European Commission(XE) 283883 - NMI3-II Institutional support: RVO:61389005 Keywords : magnetic property * magnetic structure refinement * approximants of quasicrystals Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.346, year: 2014

Structural Optimization based on the Concept of First Order Analysis

International Nuclear Information System (INIS)

Shinji, Nishiwaki; Hidekazu, Nishigaki; Yasuaki, Tsurumi; Yoshio, Kojima; Noboru, Kikuchi

2002-01-01

Computer Aided Engineering (CAE) has been successfully utilized in mechanical industries such as the automotive industry. It is, however, difficult for most mechanical design engineers to directly use CAE due to the sophisticated nature of the operations involved. In order to mitigate this problem, a new type of CAE, First Order Analysis (FOA) has been proposed. This paper presents the outcome of research concerning the development of a structural topology optimization methodology within FOA. This optimization method is constructed based on discrete and function-oriented elements such as beam and panel elements, and sequential convex programming. In addition, examples are provided to show the utility of the methodology presented here for mechanical design engineers

Absence of Long-Range Order in a Triangular Spin System with Dipolar Interactions

Science.gov (United States)

Keleş, Ahmet; Zhao, Erhai

2018-05-01

The antiferromagnetic Heisenberg model on the triangular lattice is perhaps the best known example of frustrated magnets, but it orders at low temperatures. Recent density matrix renormalization group (DMRG) calculations find that the next nearest neighbor interaction J2 enhances the frustration, and it leads to a spin liquid for J2/J1∈(0.08 ,0.15 ). In addition, a DMRG study of a dipolar Heisenberg model with longer range interactions gives evidence for a spin liquid at a small dipole tilting angle θ ∈[0 ,1 0 ° ). In both cases, the putative spin liquid region appears to be small. Here, we show that for the triangular lattice dipolar Heisenberg model, a robust quantum paramagnetic phase exists in a surprisingly wide region, θ ∈[0 ,5 4 ° ) , for dipoles tilted along the lattice diagonal direction. We obtain the phase diagram of the model by functional renormalization group (RG), which treats all magnetic instabilities on equal footing. The quantum paramagnetic phase is characterized by a smooth continuous flow of vertex functions and spin susceptibility down to the lowest RG scale, in contrast to the apparent breakdown of RG flow in phases with stripe or spiral order. Our finding points to a promising direction to search for quantum spin liquids in ultracold dipolar molecules.

A nanoscale ordered materials diffractometer for the SNS

International Nuclear Information System (INIS)

Neuefeind, Joerg; Chipley, Kenneth K.; Tulk, Chris A.; Simonson, J. Michael; Winokur, Michael J.

2006-01-01

The Nanoscale Ordered Materials Diffractometer (NOMAD) is one of five neutron scattering instruments being managed within the Spallation Neutron Source (SNS) Instruments-Next Generation (SING) project. NOMAD is designed as a high-flux, medium-resolution diffractometer using a large bandwidth of neutron energies and extensive detector coverage to perform structural determinations of local order in crystalline and amorphous materials. The instrument will enable studies of a large variety of samples ranging from liquids, solutions, glasses, polymers, and nanocrystalline materials to long-range ordered crystals and will allow unprecedented access to high-resolution pair distribution functions, small-contrast isotope substitution experiments, small sample sizes, and parametric studies. Project completion for the instrument is anticipated in 2010 and a review of the design status will be given

Structural changes and out-of-sample prediction of realized range-based variance in the stock market

Science.gov (United States)

Gong, Xu; Lin, Boqiang

2018-03-01

This paper aims to examine the effects of structural changes on forecasting the realized range-based variance in the stock market. Considering structural changes in variance in the stock market, we develop the HAR-RRV-SC model on the basis of the HAR-RRV model. Subsequently, the HAR-RRV and HAR-RRV-SC models are used to forecast the realized range-based variance of S&P 500 Index. We find that there are many structural changes in variance in the U.S. stock market, and the period after the financial crisis contains more structural change points than the period before the financial crisis. The out-of-sample results show that the HAR-RRV-SC model significantly outperforms the HAR-BV model when they are employed to forecast the 1-day, 1-week, and 1-month realized range-based variances, which means that structural changes can improve out-of-sample prediction of realized range-based variance. The out-of-sample results remain robust across the alternative rolling fixed-window, the alternative threshold value in ICSS algorithm, and the alternative benchmark models. More importantly, we believe that considering structural changes can help improve the out-of-sample performances of most of other existing HAR-RRV-type models in addition to the models used in this paper.

Sibship size, birth order, family structure and childhood mental disorders.

Science.gov (United States)

Carballo, Juan J; García-Nieto, Rebeca; Alvarez-García, Raquel; Caro-Cañizares, Irene; López-Castromán, Jorge; Muñoz-Lorenzo, Laura; de Leon-Martinez, Victoria; Baca-García, Enrique

2013-08-01

The aim of this study was to determine the role that birth order, sibship size and family structure have as risk factors in the development of common childhood mental disorders. A case-control study design was conducted (N = 16,823). The group under study consisted of all those subjects who had consulted with a psychiatrist/psychologist and had received a clinical diagnosis at public mental health centres within the Region of Madrid (Spain), between 1980 and 2008. A multiple logistic regression was used to explore the independent association with each diagnosis: emotional disorders (ED) with onset specific to childhood, attention deficit hyperactivity disorder (ADHD), conduct disorder (CD), mental retardation (MR), and pervasive developmental disorder (PDD). Birth order and family structure significantly predicted the risk of being diagnosed with ED or ADHD. In addition, sibship size and sex predicted the risk of being diagnosed with a childhood mental disorder. We concluded that being the middle child and living with both biological parents appear to be protective factors against the development of ED or ADHD. Living in large families appears to increase the risk of receiving a CD, MR, or PDD diagnosis. Further research is warranted.

Third-order QCD corrections to the charged-current structure function F{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Moch, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Vermaseren, J.A.M. [NIKHEF, Amsterdam (Netherlands); Vogt, A. [Liverpool Univ. (United Kingdom). Dept. of Mathematical Sciences

2008-12-15

We compute the coefficient function for the charge-averaged W{sup {+-}}-exchange structure function F{sub 3} in deep-inelastic scattering (DIS) to the third order in massless perturbative QCD. Our new three-loop contribution to this quantity forms, at not too small values of the Bjorken variable x, the dominant part of the next-to-next-to-next-to-leading order corrections. It thus facilitates improved determinations of the strong coupling {alpha}{sub s} and of 1/Q{sup 2} power corrections from scaling violations measured in neutrino-nucleon DIS. The expansion of F{sub 3} in powers of {alpha}{sub s} is stable at all values of x relevant to measurements at high scales Q{sup 2}. At small x the third-order coefficient function is dominated by diagrams with the colour structure d{sup abc}d{sub abc} not present at lower orders. At large x the coefficient function for F{sub 3} is identical to that of F{sub 1} up to terms vanishing for x{yields}1. (orig.)

Ordered patterns and structures via interfacial self-assembly: superlattices, honeycomb structures and coffee rings.

Science.gov (United States)

Ma, Hongmin; Hao, Jingcheng

2011-11-01

Self-assembly is now being intensively studied in chemistry, physics, biology, and materials engineering and has become an important "bottom-up" approach to create intriguing structures for different applications. Self-assembly is not only a practical approach for creating a variety of nanostructures, but also shows great superiority in building hierarchical structures with orders on different length scales. The early work in self-assembly focused on molecular self-assembly in bulk solution, including the resultant dye aggregates, liposomes, vesicles, liquid crystals, gels and so on. Interfacial self-assembly has been a great concern over the last two decades, largely because of the unique and ingenious roles of this method for constructing materials at interfaces, such as self-assembled monolayers, Langmuir-Blodgett films, and capsules. Nanocrystal superlattices, honeycomb films and coffee rings are intriguing structural materials with more complex features and can be prepared by interfacial self-assembly on different length scales. In this critical review, we outline the recent development in the preparation and application of colloidal nanocrystal superlattices, honeycomb-patterned macroporous structures by the breath figure method, and coffee-ring-like patterns (247 references). This journal is © The Royal Society of Chemistry 2011

Local order in molten Sesub(1-x)Tesub(x)

International Nuclear Information System (INIS)

Bellissent, R.; Tourand, G.

1980-04-01

In this paper a study of the short range order and of the coordination number in liquid Selenium-Tellurium systems is presented. The first part deals with neutron diffraction measurements of the structure factors of liquid Sesub(1-x)Tesub(x) in the whole concentration range, at 475 C, performed at EL3 reactor in Saclay using a 640 cell multidetector. From these data the radial distribution functions have been calculated. In a second part a structural model based on random chains for Selenium and on a quasicrystalline behavior of Tellurium is presented. For Se-rich melts it is assumed that Tellurium enters the Selenium chains by substitution. In the Te-rich range it is assumed that the local order is represented by substituted SeTe chains in a Tellurium matrix. This model provides with a good representation of the various structure factors. Moreover the coordination number for each concentration in the model has been calculated and the results are consistent with the experimental data. The 2 fold coordination of Se and the 3 valency of Te in the liquid state are emphasized and they can be associated with the metallisation of liquid Tellurium whereas Selenium remains a semiconductor

Empirical tight-binding modeling of ordered and disordered semiconductor structures

International Nuclear Information System (INIS)

Mourad, Daniel

2010-01-01

In this thesis, we investigate the electronic and optical properties of pure as well as of substitutionally alloyed II-VI and III-V bulk semiconductors and corresponding semiconductor quantum dots by means of an empirical tight-binding (TB) model. In the case of the alloyed systems of the type A x B 1-x , where A and B are the pure compound semiconductor materials, we study the influence of the disorder by means of several extensions of the TB model with different levels of sophistication. Our methods range from rather simple mean-field approaches (virtual crystal approximation, VCA) over a dynamical mean-field approach (coherent potential approximation, CPA) up to calculations where substitutional disorder is incorporated on a finite ensemble of microscopically distinct configurations. In the first part of this thesis, we cover the necessary fundamentals in order to properly introduce the TB model of our choice, the effective bond-orbital model (EBOM). In this model, one s- and three p-orbitals per spin direction are localized on the sites of the underlying Bravais lattice. The matrix elements between these orbitals are treated as free parameters in order to reproduce the properties of one conduction and three valence bands per spin direction and can then be used in supercell calculations in order to model mixed bulk materials or pure as well as mixed quantum dots. Part II of this thesis deals with unalloyed systems. Here, we use the EBOM in combination with configuration interaction calculations for the investigation of the electronic and optical properties of truncated pyramidal GaN quantum dots embedded in AlN with an underlying zincblende structure. Furthermore, we develop a parametrization of the EBOM for materials with a wurtzite structure, which allows for a fit of one conduction and three valence bands per spin direction throughout the whole Brillouin zone of the hexagonal system. In Part III, we focus on the influence of alloying on the electronic and

Study of long-range orders of hard-core bosons coupled to cooperative normal modes in two-dimensional lattices

Science.gov (United States)

Ghosh, A.; Yarlagadda, S.

2017-09-01

Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including lattice-supersolid phases with differently broken symmetry, in a two-dimensional square lattice system of hard-core bosons (HCBs) coupled to archetypal cooperative/coherent normal-mode distortions such as those in perovskites. At strong HCB-phonon coupling, using a duality transformation to map the strong-coupling problem to a weak-coupling one, we obtain an effective Hamiltonian involving nearest-neighbor, next-nearest-neighbor, and next-to-next-nearest-neighbor hoppings and repulsions. Using stochastic series expansion quantum Monte Carlo, we construct the phase diagram of the system. As coupling strength is increased, we find that the system undergoes a first-order quantum phase transition from a superfluid to a checkerboard solid at half-filling and from a superfluid to a diagonal striped solid [with crystalline ordering wave vector Q ⃗=(2 π /3 ,2 π /3 ) or (2 π /3 ,4 π /3 )] at one-third filling without showing any evidence of supersolidity. On tuning the system away from these commensurate fillings, checkerboard supersolid is generated near half-filling whereas a rare diagonal striped supersolid is realized near one-third filling. Interestingly, there is an asymmetry in the extent of supersolidity about one-third filling. Within our framework, we also provide an explanation for the observed checkerboard and stripe formations in La2 -xSrxNiO4 at x =1 /2 and x =1 /3 .

Relation between Feynman Cycles and Off-Diagonal Long-Range Order

International Nuclear Information System (INIS)

Ueltschi, Daniel

2006-01-01

The usual order parameter for Bose-Einstein condensation involves the off-diagonal correlation function of Penrose and Onsager, but an alternative is Feynman's notion of infinite cycles. We present a formula that relates both order parameters. We discuss its validity with the help of rigorous results and heuristic arguments. The conclusion is that infinite cycles do not always represent the Bose condensate

Ordering effects in nonstoichiometric titanium carbide

International Nuclear Information System (INIS)

Lipatnikov, V.N.; Zueva, L.V.; Gusev, A.I.; Kottar, A.

2000-01-01

The effect of nonstoichiometry and ordering on crystalline structure and specific electric resistance (ρ) of TiC y (0.52≤y≤0.98) is studied within the temperature range of 300-1100 K. It is shown that the titanium carbide ordering in the areas 0.52≤y≤0.55, 0.56≤y≤0.58 and 0.62≤y≤0.68 leads to formation of the Ti 2 C cubic and trigonal ordered phase and the Ti 3 C 2 rhombic ordered phase correspondingly. Availability of hysteresis on the ρ(T) dependences in the area of the disorder-order reversible equilibrium transition points out to the fact that the TiC y ↔Ti 2 C and TiC y ↔Ti 3 C 2 transformations are the first order phase transitions [ru

Contribution of long-range interactions to the secondary structure of an unfolded globin.

Science.gov (United States)

Fedyukina, Daria V; Rajagopalan, Senapathy; Sekhar, Ashok; Fulmer, Eric C; Eun, Ye-Jin; Cavagnero, Silvia

2010-09-08

This work explores the effect of long-range tertiary contacts on the distribution of residual secondary structure in the unfolded state of an alpha-helical protein. N-terminal fragments of increasing length, in conjunction with multidimensional nuclear magnetic resonance, were employed. A protein representative of the ubiquitous globin fold was chosen as the model system. We found that, while most of the detectable alpha-helical population in the unfolded ensemble does not depend on the presence of the C-terminal region (corresponding to the native G and H helices), specific N-to-C long-range contacts between the H and A-B-C regions enhance the helical secondary structure content of the N terminus (A-B-C regions). The simple approach introduced here, based on the evaluation of N-terminal polypeptide fragments of increasing length, is of general applicability to identify the influence of long-range interactions in unfolded proteins. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

OD (order-disorder) character of the crystal structure of godlevskite Ni9S8

DEFF Research Database (Denmark)

Merlino, Stefano; Makovicky, Emil

2009-01-01

Godlevskite Ni9S8 has been found to be an OD (order-disorder) structure consisting of two kinds of OD layers in strict alternation; these layers display stacking disorder. They have layer symmetries P( )2m and P212(2), respectively (symmetry elements in parentheses are perpendicular to OD layers......). Two structures with maximum degree of order (MDO polytypes), with space-group symmetries A222 and I4122, respectively, exist, together with more complex polytypes or disordered sequences. The OD character is in keeping with the frequent twinning of godlevskite....

Assessment of higher order structure comparability in therapeutic proteins using nuclear magnetic resonance spectroscopy.

Science.gov (United States)

Amezcua, Carlos A; Szabo, Christina M

2013-06-01

In this work, we applied nuclear magnetic resonance (NMR) spectroscopy to rapidly assess higher order structure (HOS) comparability in protein samples. Using a variation of the NMR fingerprinting approach described by Panjwani et al. [2010. J Pharm Sci 99(8):3334-3342], three nonglycosylated proteins spanning a molecular weight range of 6.5-67 kDa were analyzed. A simple statistical method termed easy comparability of HOS by NMR (ECHOS-NMR) was developed. In this method, HOS similarity between two samples is measured via the correlation coefficient derived from linear regression analysis of binned NMR spectra. Applications of this method include HOS comparability assessment during new product development, manufacturing process changes, supplier changes, next-generation products, and the development of biosimilars to name just a few. We foresee ECHOS-NMR becoming a routine technique applied to comparability exercises used to complement data from other analytical techniques. Copyright © 2013 Wiley Periodicals, Inc.

Real-time range acquisition by adaptive structured light.

Science.gov (United States)

Koninckx, Thomas P; Van Gool, Luc

2006-03-01

The goal of this paper is to provide a "self-adaptive" system for real-time range acquisition. Reconstructions are based on a single frame structured light illumination. Instead of using generic, static coding that is supposed to work under all circumstances, system adaptation is proposed. This occurs on-the-fly and renders the system more robust against instant scene variability and creates suitable patterns at startup. A continuous trade-off between speed and quality is made. A weighted combination of different coding cues--based upon pattern color, geometry, and tracking--yields a robust way to solve the correspondence problem. The individual coding cues are automatically adapted within a considered family of patterns. The weights to combine them are based on the average consistency with the result within a small time-window. The integration itself is done by reformulating the problem as a graph cut. Also, the camera-projector configuration is taken into account for generating the projection patterns. The correctness of the range maps is not guaranteed, but an estimation of the uncertainty is provided for each part of the reconstruction. Our prototype is implemented using unmodified consumer hardware only and, therefore, is cheap. Frame rates vary between 10 and 25 fps, dependent on scene complexity.

Systems of conservation laws with third-order Hamiltonian structures

Science.gov (United States)

Ferapontov, Evgeny V.; Pavlov, Maxim V.; Vitolo, Raffaele F.

2018-02-01

We investigate n-component systems of conservation laws that possess third-order Hamiltonian structures of differential-geometric type. The classification of such systems is reduced to the projective classification of linear congruences of lines in P^{n+2} satisfying additional geometric constraints. Algebraically, the problem can be reformulated as follows: for a vector space W of dimension n+2 , classify n-tuples of skew-symmetric 2-forms A^{α } \\in Λ ^2(W) such that φ _{β γ }A^{β }\\wedge A^{γ }=0, for some non-degenerate symmetric φ.

Digitally controlled chirped pulse laser for sub-terahertz-range fiber structure interrogation.

Science.gov (United States)

Chen, Zhen; Hefferman, Gerald; Wei, Tao

2017-03-01

This Letter reports a sweep velocity-locked laser pulse generator controlled using a digital phase-locked loop (DPLL) circuit. This design is used for the interrogation of sub-terahertz-range fiber structures for sensing applications that require real-time data collection with millimeter-level spatial resolution. A distributed feedback laser was employed to generate chirped laser pulses via injection current modulation. A DPLL circuit was developed to lock the optical frequency sweep velocity. A high-quality linearly chirped laser pulse with a frequency excursion of 117.69 GHz at an optical communication band was demonstrated. The system was further adopted to interrogate a continuously distributed sub-terahertz-range fiber structure (sub-THz-fs) for sensing applications. A strain test was conducted in which the sub-THz-fs showed a linear response to longitudinal strain change with predicted sensitivity. Additionally, temperature testing was conducted in which a heat source was used to generate a temperature distribution along the fiber structure to demonstrate its distributed sensing capability. A Gaussian temperature profile was measured using the described system and tracked in real time, as the heat source was moved.

Investigation into short-range order, electric conductivity and optical absorption edge of indium selenide thin amorphous films

International Nuclear Information System (INIS)

Bilyj, M.N.; Didyk, G.V.; Stetsiv, Ya.I.; Yurechko, R.Ya.

1980-01-01

Thin amorphous films of InSe have been obtained by the method of discrete vacuum evaporation of about 10 -2 Pa. The short-range order is investigated according to the radial distribution curves. The temperature and film thickness are shown to affect the character of conductivity. The width of the forbidden band determined by the fundamental absorption edge is found to depend on the time of film annealing

TESTING ON PECKING ORDER THEORY AND ANALYSIS OF COMPANY’S CHARACTERISTIC EFFECTS ON EMITTEN’S CAPITAL STRUCTURE

Directory of Open Access Journals (Sweden)

Tajudin Noor

2015-05-01

Full Text Available Pecking Order Theory (POT states that hierarchy fundings based on the cheapest cost coming from internal fund, followed by external fund are needed to determine the capital structure. The research objectives were to examine the concept of POT in agriculture companies listed on Indonesia Stock Exchange in order to decide the capital structure policies as well as to analyse the effects of company’s characteristics to the emitten capital structure. The research used regression analysis with pooled least square (PLS method in order to test POT, while the fixed effect model (FEM was applied to analyze the effect of company’s characteristics on capital structure. Regression analysis in evaluating pecking order theory’s concept shows that internal funding deficit significantly gives positive influence to the change of long term debts. Regression analysis resulted from company’s characteristics (profitability, size, growth, tangibility and liquidity shows that the company’s size and growth have significant positive effects on capital structure (leverage, whereas company’s profitability and liquidity have significant negative effects on capital structure (leverage. By contrast, company’s assets structure (tangibility do not give significantly influence on capital structure (leverage in 10% level of significance. The research shows that issuers in agricultural sector have implemented the concept of POT through the hierarchy usage of the cheapest financing from the internal as a priority followed by the external financing (debt.Keywords: Pecking Order Theory, capital structure, company’s characteristics, PLS, FEMABSTRAKPecking Order Theory menyatakan bahwa penentuan struktur modal yang optimal didasarkan pada keputusan pendanaan secara hirarki berdasarkan biaya modal yang paling murah yang bersumber pada dana internal, baru kemudian menggunakan sumber dana eksternal. Penelitian ini bertujuan menguji penggunaan konsep Pecking Order Theory

DOE Order 5480.28 natural phenomena hazards mitigation system, structure, component database

International Nuclear Information System (INIS)

Conrads, T.J.

1997-01-01

This document describes the Prioritization Phase Database that was prepared for the Project Hanford Management Contractors to support the implementation of DOE Order 5480.28. Included within this document are three appendices which contain the prioritized list of applicable Project Hanford Management Contractors Systems, Structures, and Components. These appendices include those assets that comply with the requirements of DOE Order 5480.28, assets for which a waiver will be recommended, and assets requiring additional information before compliance can be ascertained

Structural transformations in quenched Fe-Ga alloys

International Nuclear Information System (INIS)

Lograsso, T.A.; Ross, A.R.; Schlagel, D.L.; Clark, A.E.; Wun-Fogle, M.

2003-01-01

It has been speculated that the large increase in magnetostriction in Fe-Ga alloys results from local short-range ordering of the Ga atoms along specific crystallographic directions in the disordered Fe structure. The structural transitions associated with different cooling rates from the high temperature disordered state were investigated with X-ray diffraction of oriented single crystals of Fe-19 at% Ga. Results are presented for long-range ordering during slow cooling and indirect evidence of local short-range ordering of Ga atoms in the disordered state when the alloys are quenched is also presented. In the latter case, the short-range ordering of Ga atoms leads to a tetragonal distortion of the lattice. The dependence of the magnetostrictive response of Fe-Ga alloys on thermal history has been found to be directly related to these structural transformations in Fe-19 at% Ga alloys and experimental support for the proposed magnetostriction model based on Ga-Ga pairing along [100] crystallographic directions is presented

Nuclear magnetic ordering in silver

International Nuclear Information System (INIS)

Lefmann, K.

1995-12-01

Nuclear antiferromagnetic ordering has been observed by neutron diffraction in a single crystal of 109 Ag. The critical temperature is found to 700 pK, and the critical field is 100 μT. From the paramagnetic phase a second order phase transition leads into a type-I 1-k structure with long range order. The experiments have taken place at the Hahn-Meitner Institut in Berlin in collaboration with the low Temperature Laboratory in Helsinki, the Niels Bohr Institute in Copenhagen, and Risoe National Laboratory, Roskilde. The present report is a Ph.D. thesis which has been successfully defended at the Niels Bohr Institute. Besides the results of the nuclear ordering experiments the thesis contains a description of the theoretical background for nuclear magnetism and a review of earlier nuclear ordering experiments as well as theoretical work. The principles for studying polarized nuclei with use of polarized and unpolarized neutrons are presented, as well as the results of such experiments. (au) 11 tabs., 59 ills., 143 refs

Influence of the precursors in the morphology, structure, vibrational order and optical gap of nano structured Zn O

Energy Technology Data Exchange (ETDEWEB)

Jurado, J. F.; Londono C, A.; Jurado L, F. F.; Romero S, J. D., E-mail: jfjurado@unal.edu.co [Universidad Nacional de Colombia, Laboratorio de Propiedades Termicas Dielectricas de Compositos, A. A. 127, Manizales (Colombia)

2014-07-01

The synthesis of Zn O by reaction in solid state from two precursor salts (zinc acetate and zinc sulfate), presented significant differences concerning morphology, structure, vibrational order and optical gap. As well as covering in the size of the compounds, a homogeneous distribution of nanoparticles of 21±3 nm and micro stars of 1.03±0.19 μm respectively. The Zn O showed a structural phase with a vibrational state of the hexagonal type (wurtzite). The variation in the morphology due to the precursor is attributed to the disorder within of lattice, which contributes to vibrational changes and is correlated to the degrees of freedom of molecules. Measurements of UV-Vis of nanoparticles displayed a band gap (E{sub g}) lower than the one reported for the bulk material. The structural characterization of the compounds was carried out by using a X-ray Bruker D8 Advance diffractometer. The vibrational order was assessed throughout micro-Raman with a monochromatic radiation source of 473 nm). (Author)

Order parameter fluctuations and collective modes in superconductors

International Nuclear Information System (INIS)

Carlson, R.V.

1975-06-01

Measurements of the frequency and wave vector dependence of the pair-field susceptibility and the dynamical structure factor of homogeneous, short mean free path aluminum films have been carried out. These measurements critically probe the dynamical nature of order parameter fluctuations in the vicinity of the superconducting phase transition. Two important results are found. The first is that at temperatures higher than the transition temperature of the aluminum film, the fluctuations of the order parameter can be described by a diffusive time-dependent generalization of the Ginzburg-Landau equation. Detailed comparison of the data to the results of theoretical calculations of Scalapino, and Shenoy and Lee is carried out. Except in the immediate vicinity of the transition, there is excellent agreement with the theories. A major discrepancy between theory and experiment does exist in the vicinity of the superconducting transition, in that the pair relaxation frequency falls well below the theoretical predictions. Possible explanations of this behavior are discussed. Below the transition temperature measurements of the structure factor (Fourier transform of the order parameter-order parameter correlation function) provide the first clear cut demonstration of the existence of a propagating, low frequency, order parameter collective mode which appears as a finite frequency peak in the structure factor. This mode has been identified with fluctuations in the phase of the order parameter and has a linear dispersion relation over the range in which it is observed. A detailed comparison to some of the theoretical explanations is made, with the conclusion that at this time, existing theories do not adequately explain the behavior of the mode over the range of temperature and magnetic field in which it is observed. (4 figures, 4 tables, 86 references) (U.S.)

Chemical and structural order in silicon oxynitrides by methods of surface physics

Science.gov (United States)

Finster, J.; Heeg, J.; Klinkenberg, E.-D.

A large number of thin amorphous layers of SiO xN y and several (crystalline) reference compounds (SiO 2, Si 3N 4, Si 2N 2O) are studied. Although XANES and SEXAFS are well sulted to derive structural and chemical order, for these compounds many problems remain to be solved. We show how core level spectra (XPS, AES) can be used to gain such information (e.g. random bonding structure, N coordination, oxidation behaviour).

Monte Carlo simulation of ordering transformations in Ni-Mo-based alloys

International Nuclear Information System (INIS)

Kulkarni, U.D.

2004-01-01

The quenched in state of short range order (SRO) in binary Ni-Mo alloys is characterized by intensity maxima at {1 (1/2) 0} and equivalent positions in the reciprocal space. Ternary addition of a small amount of Al to the binary alloy, on the other hand, leads to a state of SRO that gives rise to intensity maxima at {1 0 0} and equivalent, in addition to {1 (1/2) 0} and equivalent, positions in the selected area electron diffraction patterns. Different geometric patterns of streaks of diffuse intensity, joining the SRO maxima with the superlattice positions of the emerging long range ordered (LRO) structures or in some cases between the superlattice positions of different LRO structures, are observed during the SRO-to-LRO transitions in the Ni-Mo-based and other 1 (1/2) 0 alloys. Monte Carlo simulations have been carried out here in order to shed some light on the atomic structures of the SRO and the SRO-to-LRO transition states in these alloys

Structural order and magnetism of rare-earth metallic amorphous alloys

International Nuclear Information System (INIS)

Maurer, M.

1984-01-01

Local symmetry (as evaluated from the electric field gradient tensor) and radial distribution functions (obtained by EXAFS measurement) are determined in a series of amorphous rare-earth base alloys. Local order is found to increase with the extent of heteroatomic interactions. Various magnetic phases (including ferromagnetic, spin-glass, reentrant spin-glass) occur for europium alloys with simple metals (Mg, Zn, Cd, Al, Au, ...). This variety reflects the sensitivity of exchange interactions to the presence of non-s conduction electrons. Asperomagnetic structures are established for the Dy alloys. The crystalline electric field interactions at the Dy 3+ ions are interpreted with the help of local symmetry data. Quadratic axial and non-axial crystal field terms are sufficient and necessary in order to account for the hyperfine and bulk experimental results [fr

Structural and psychosocial correlates of birth order anomalies in schizophrenia and homicide.

Science.gov (United States)

Schug, Robert A; Yang, Yaling; Raine, Adrian; Han, Chenbo; Liu, Jianghong

2010-12-01

Birth order--a unique index of both neurodevelopmental and/or psychosocial factors in the pathogenesis of psychiatric disorder--remains largely unexplored in violent schizophrenia. We examined whether murderers with schizophrenia would demonstrate birth order anomalies, distinguishing them from both nonviolent schizophrenia patients and murderers without schizophrenia. Self-report birth order, psychosocial history data (i.e., maternal birth age, family size, parental criminality, parental SES), and structural magnetic resonance imaging data were collected from normal controls, nonviolent schizophrenia patients, murderers with schizophrenia, murderers without schizophrenia, and murderers with psychiatric conditions other than schizophrenia at a brain hospital in Nanjing, China. Results indicated that murderers with schizophrenia were characterized by significantly increased (i.e., later) birth order compared with both nonviolent schizophrenia patients and murderers without schizophrenia. Additionally, birth order was negatively correlated with gray matter volume in key frontal subregions for schizophrenic murderers, and was negatively correlated with parental SES. Findings may suggest biological, psychosocial, or interactional trajectories which may lead to a homicidally violent outcome in schizophrenia.

Buckling as an origin of ordered cuticular patterns in flower petals

Science.gov (United States)

Antoniou Kourounioti, Rea L.; Band, Leah R.; Fozard, John A.; Hampstead, Anthony; Lovrics, Anna; Moyroud, Edwige; Vignolini, Silvia; King, John R.; Jensen, Oliver E.; Glover, Beverley J.

2013-01-01

The optical properties of plant surfaces are strongly determined by the shape of epidermal cells and by the patterning of the cuticle on top of the cells. Combinations of particular cell shapes with particular nanoscale structures can generate a wide range of optical effects. Perhaps most notably, the development of ordered ridges of cuticle on top of flat petal cells can produce diffraction-grating-like structures. A diffraction grating is one of a number of mechanisms known to produce ‘structural colours’, which are more intense and pure than chemical colours and can appear iridescent. We explore the concept that mechanical buckling of the cuticle on the petal epidermis might explain the formation of cuticular ridges, using a theoretical model that accounts for the development of compressive stresses in the cuticle arising from competition between anisotropic expansion of epidermal cells and isotropic cuticle production. Model predictions rationalize cuticle patterns, including those with long-range order having the potential to generate iridescence, for a range of different flower species. PMID:23269848

Direct Atomic Scale Observation of the Structure and Chemistry of Order/Disorder Interfaces

National Research Council Canada - National Science Library

Srinivasan, R; Banerjee, R; Hwang, J. Y; Viswanathan, G. B; Tiley, J; Fraser, H. L

2008-01-01

... distributed ordered intermetallic precipitates within a disordered matrix. The structure and chemistry at the precipitate/matrix interface plays a critical role in determining the effectiveness of the strengthening mechanism...

Synthesis, electrochemistry, STM investigation of oligothiophene self-assemblies with superior structural order and electronic properties

Energy Technology Data Exchange (ETDEWEB)

Kuo, Cheng-Yu [C-PCS, Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Liu, Yinghao; Yarotski, Dmitry [Center of Integrated Nanotechnologies, Materials Physics and Application Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li, Hao [Theory Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Xu, Ping; Yen, Hung-Ju [C-PCS, Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Tretiak, Sergei, E-mail: serg@lanl.gov [Theory Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Wang, Hsing-Lin, E-mail: hwang@lanl.gov [C-PCS, Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

2016-12-20

Graphical abstract: STM imaging reveals differently oriented domains of self-assembled tetrathiophene molecules. - Highlights: • Optical and redox properties of oligothiophene derivatives are studied. • Packing pattern of self-assembly monolayer depends on the conjugation length. • Strong electronic coupling and three redox couples in cyclic voltamogram are observed in the hierarchical self-assembly. - Abstract: Three oligothiophene (terthiophene, tetrathiophene and pentathiophene) derivatives are synthesized and their monolayer self-assemblies on gold (Au) are prepared via Au–S covalent bond. Our UV–Vis experimental characterization of solution reveals the dependence of the optical properties on the conjugation length of the oligothiophenes, which compares well with Time-Dependent Density Functional Theory (TDDFT) simulations of spectra of individual chromophores. Photoluminescent spectra of thin films show pronounced red shifts compared to that of solutions, suggesting strong inter-oligomer interactions. The comparative studies of cyclic voltammograms of tetrathiophene from solution, cast film and self-assembled monolayer (SAM) indicate presence of one, two, and three oxidized species in these samples, respectively, suggesting a very strong electronic coupling between tetrathiophene molecules in the SAM. Scanning tunneling microscopy (STM) imaging of SAMs of the tetrathiophene on an atomically flat Au surface exhibits formation of monolayer assemblies with molecular order, and the molecular packing appears to show an overlay of oligothiophene molecules on top of another one. In contrast, the trimer and pentamer images show only aggregated species lacking long-range order on the molecular level. Such trends in going from disordered–ordered–disordered monolayer assemblies are mainly due to a delicate balance between inter-chromophore π–π couplings, hydrophobic interaction and the propensity to form Au–S covalent bond. Such hypothesis has been

Impact of spatial dimension on structural ordering in metallic glass.

Science.gov (United States)

Hu, Yuan-Chao; Tanaka, Hajime; Wang, Wei-Hua

2017-08-01

Metallic glasses (MGs) have so far attracted considerable attention for their applications as bulk materials. However, new physics and applications often emerge by dimensional reduction from three dimensions (3D) to two dimensions (2D). Here, we study, by molecular dynamics simulations, how the liquid-to-glass transition of a binary Cu_{50}Zr_{50} MG is affected by spatial dimensionality. We find clear evidence that crystal-like structural ordering controls both dynamic heterogeneity and slow dynamics, and thus plays a crucial role in the formation of the 2DMG. Although the 2DMG reproduces the dynamical behaviors of its 3D counterpart by considering Mermin-Wagner-type fluctuations specific to 2D, this atomic-scale structural mechanism is essentially different from that for the 3DMG in which icosahedral clusters incompatible with crystallographic symmetry play a key role in glassy behaviors. Our finding provides a structural mechanism for the formation of 2DMGs, which cannot be inferred from the knowledge of 3DMGs. The results suggest a structural basis for the glass transition in 2DMG and provide possible explanations for some previous experimental observations in ultrathin film MGs.

On the structural properties of small-world networks with range-limited shortcut links

Science.gov (United States)

Jia, Tao; Kulkarni, Rahul V.

2013-12-01

We explore a new variant of Small-World Networks (SWNs), in which an additional parameter (r) sets the length scale over which shortcuts are uniformly distributed. When r=0 we have an ordered network, whereas r=1 corresponds to the original Watts-Strogatz SWN model. These limited range SWNs have a similar degree distribution and scaling properties as the original SWN model. We observe the small-world phenomenon for r≪1, indicating that global shortcuts are not necessary for the small-world effect. For limited range SWNs, the average path length changes nonmonotonically with system size, whereas for the original SWN model it increases monotonically. We propose an expression for the average path length for limited range SWNs based on numerical simulations and analytical approximations.

Population Structure, Diversity and Reproductive Mode of the Grape Phylloxera (Daktulosphaira vitifoliae) across Its Native Range.

Science.gov (United States)

Lund, Karl T; Riaz, Summaira; Walker, M Andrew

2017-01-01

Grape Phylloxera, Daktulosphaira vitifoliae, is a gall-forming insect that feeds on the leaves and roots of many Vitis species. The roots of the cultivated V. vinifera cultivars and hybrids are highly susceptible to grape phylloxera feeding damage. The native range of this insect covers most of North America, and it is particularly abundant in the eastern and central United States. Phylloxera was introduced from North America to almost all grape-growing regions across five of the temperate zone continents. It devastated vineyards in each of these regions causing large-scale disruptions to grape growers, wine makers and national economies. In order to understand the population diversity of grape phylloxera in its native range, more than 500 samples from 19 States and 34 samples from the introduced range (northern California, Europe and South America) were genotyped with 32 simple sequence repeat markers. STRUCTURE, a model based clustering method identified five populations within these samples. The five populations were confirmed by a neighbor-joining tree and principal coordinate analysis (PCoA). These populations were distinguished by their Vitis species hosts and their geographic locations. Samples collected from California, Europe and South America traced back to phylloxera sampled in the northeastern United States on V. riparia, with some influence from phylloxera collected along the Atlantic Coast and Central Plains on V. vulpina. Reproductive statistics conclusively confirmed that sexual reproduction is common in the native range and is combined with cyclical parthenogenesis. Native grape phylloxera populations were identified to be under Hardy-Weinberg equilibrium. The identification of admixed samples between many of these populations indicates that shared environments facilitate sexual reproduction between different host associated populations to create new genotypes of phylloxera. This study also found that assortative mating might occur across the

Population Structure, Diversity and Reproductive Mode of the Grape Phylloxera (Daktulosphaira vitifoliae across Its Native Range.

Directory of Open Access Journals (Sweden)

Karl T Lund

Full Text Available Grape Phylloxera, Daktulosphaira vitifoliae, is a gall-forming insect that feeds on the leaves and roots of many Vitis species. The roots of the cultivated V. vinifera cultivars and hybrids are highly susceptible to grape phylloxera feeding damage. The native range of this insect covers most of North America, and it is particularly abundant in the eastern and central United States. Phylloxera was introduced from North America to almost all grape-growing regions across five of the temperate zone continents. It devastated vineyards in each of these regions causing large-scale disruptions to grape growers, wine makers and national economies. In order to understand the population diversity of grape phylloxera in its native range, more than 500 samples from 19 States and 34 samples from the introduced range (northern California, Europe and South America were genotyped with 32 simple sequence repeat markers. STRUCTURE, a model based clustering method identified five populations within these samples. The five populations were confirmed by a neighbor-joining tree and principal coordinate analysis (PCoA. These populations were distinguished by their Vitis species hosts and their geographic locations. Samples collected from California, Europe and South America traced back to phylloxera sampled in the northeastern United States on V. riparia, with some influence from phylloxera collected along the Atlantic Coast and Central Plains on V. vulpina. Reproductive statistics conclusively confirmed that sexual reproduction is common in the native range and is combined with cyclical parthenogenesis. Native grape phylloxera populations were identified to be under Hardy-Weinberg equilibrium. The identification of admixed samples between many of these populations indicates that shared environments facilitate sexual reproduction between different host associated populations to create new genotypes of phylloxera. This study also found that assortative mating might

Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order

Science.gov (United States)

Yan, Zhenyu; Buldyrev, Sergey V.; Kumar, Pradeep; Giovambattista, Nicolas; Debenedetti, Pablo G.; Stanley, H. Eugene

2007-11-01

We perform molecular dynamics simulations of water using the five-site transferable interaction potential (TIP5P) model to quantify structural order in both the first shell (defined by four nearest neighbors) and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the “structural anomaly”) are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.

Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

Science.gov (United States)

Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

2012-10-01

This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

Higher-order chromatin structure in DSB induction, repair and misrepair

Czech Academy of Sciences Publication Activity Database

Falk, Martin; Lukášová, Emilie; Kozubek, Stanislav

2010-01-01

Roč. 704, 1-3 (2010), s. 88-100 ISSN 1383-5742 R&D Projects: GA MŠk ME 919; GA AV ČR(CZ) IAA500040802; GA AV ČR(CZ) 1QS500040508 Grant - others:GA MŠk(CZ) LC535 Program:LC Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : DNA double strand breaks * DSB repair * higher-order chromatin structure Subject RIV: BO - Biophysics Impact factor: 8.741, year: 2010

Structure factor of 36Ar and long range pair-potential properties

International Nuclear Information System (INIS)

Barocchi, F.; Chieux, P.; Fredrikze, H.; Magli, R.

1992-01-01

Recent diffraction data on low density Ar have been analyzed with the aim of determining the low k behaviour of the structure factor and from that the long range dipole-dipole interaction strength. The results are compared with the presently best known estimates of the van der Waals C 6 coefficient and with a previous analysis of neutron diffraction data on liquid Ar. (orig.)

L10 ordered structures in Al-Cu-(Mg) alloys at the early stages of elevated temperature aging

Energy Technology Data Exchange (ETDEWEB)

Fuzhong, X.; Mingpu, W.

2016-07-01

This study concerns the precipitation structures of Al-3Cu and Al-3Cu-1.78Mg (wt. %) alloys at the early stages of elevated temperature aging. The Al-3Cu and Al-3Cu-1.78 Mg alloys were solution treated at 540 °C and 500 °C for 2 h, respectively, and then aged at 190 °C for 2 min. The precipitation structures in aged Al-3Cu-(1.78Mg) alloys were characterized by Transmission Electron Microscopy (TEM) and High Resolution Transmission Electron Microscopy (HTREM). 001 zone axis Selected area electron diffraction patterns indicate that L10 ordered structures are formed in the two aged alloys. HRTEM experiments reveal the partial dislocations on the interfaces of L10 ordered structures. From comparing experimental results with that in the literature, it is concluded that the L10 ordered structures in aged Al-3Cu alloy consist of Al and Cu atoms, and they are comprised by Al, Cu and Mg atoms together in the aged Al-3Cu-1.78Mg alloy. On the basis of precipitate growing thermodynamics, it is thought the L10 ordered structures act as nuclei for GP zones in Al-Cu-(Mg) alloys during aging. (Author)

L10 ordered structures in Al-Cu-(Mg) alloys at the early stages of elevated temperature aging

International Nuclear Information System (INIS)

Fuzhong, X.; Mingpu, W.

2016-01-01

This study concerns the precipitation structures of Al-3Cu and Al-3Cu-1.78Mg (wt. %) alloys at the early stages of elevated temperature aging. The Al-3Cu and Al-3Cu-1.78 Mg alloys were solution treated at 540 °C and 500 °C for 2 h, respectively, and then aged at 190 °C for 2 min. The precipitation structures in aged Al-3Cu-(1.78Mg) alloys were characterized by Transmission Electron Microscopy (TEM) and High Resolution Transmission Electron Microscopy (HTREM). 001 zone axis Selected area electron diffraction patterns indicate that L10 ordered structures are formed in the two aged alloys. HRTEM experiments reveal the partial dislocations on the interfaces of L10 ordered structures. From comparing experimental results with that in the literature, it is concluded that the L10 ordered structures in aged Al-3Cu alloy consist of Al and Cu atoms, and they are comprised by Al, Cu and Mg atoms together in the aged Al-3Cu-1.78Mg alloy. On the basis of precipitate growing thermodynamics, it is thought the L10 ordered structures act as nuclei for GP zones in Al-Cu-(Mg) alloys during aging. (Author)

Ordered mixed-layer structures in the Mighei carbonaceous chondrite matrix

Science.gov (United States)

Mackinnon, I. D. R.

1982-01-01

High resolution transmission electron microscopy of the Mighei carbonaceous chondrite matrix has revealed the presence of a new mixed layer structure material. This mixed-layer material consists of an ordered arrangement of serpentine-type (S) and brucite-type (B) layers in the sequence SBBSBB. Electron diffraction and imaging techniques show that the basal periodicity is approximately 17 A. Discrete crystals of SBB-type material are typically curved, of small size (less than 1 micron) and show structural variations similar to the serpentine group minerals. Mixed-layer material also occurs in association with planar serpentine. Characteristics of SBB-type material are not consistent with known terrestrial mixed-layer clay minerals. Evidence for formation by a condensation event or by subsequent alteration of pre-existing material is not yet apparent.

Concentration and temperature dependence of short-range order in Ni-Ta solid solution using X-ray diffraction method

International Nuclear Information System (INIS)

Khwaja, F.A.; Alam, A.

1980-09-01

Diffuse X-ray scattering investigations about the existence of short-range order (SRO) have been carried out in the Ni-Ta system for different concentrations and annealing temperatures. It is observed that the values of the SRO parameters for the first co-ordination shell have anomalously large negative values for all the samples studied. These values of the α 1 depend upon the annealing temperatures and the concentration of Ta atoms in the Ni-Ta system. The results of the theoretical predictions of the ordering potential obtained using the formulae of the electronic theory of SRO, confirm the existence of very strong attractive correlation between the atoms of the different species in this system. (author)

Extrusion induced low-order starch matrices: Enzymic hydrolysis and structure.

Science.gov (United States)

Zhang, Bin; Dhital, Sushil; Flanagan, Bernadine M; Luckman, Paul; Halley, Peter J; Gidley, Michael J

2015-12-10

Waxy, normal and highwaymen maize starches were extruded with water as sole plasticizer to achieve low-order starch matrices. Of the three starches, we found that only high-amylose extrudate showed lower digestion rate/extent than starches cooked in excess water. The ordered structure of high-amylose starches in cooked and extruded forms was similar, as judged by NMR, XRD and DSC techniques, but enzyme resistance was much greater for extruded forms. Size exclusion chromatography suggested that longer chains were involved in enzyme resistance. We propose that the local molecular density of packing of amylose chains can control the digestion kinetics rather than just crystallinity, with the principle being that density sufficient to either prevent/limit binding and/or slow down catalysis can be achieved by dense amorphous packing. Copyright © 2015 Elsevier Ltd. All rights reserved.

Modulated ordering Nb-H alloys

International Nuclear Information System (INIS)

Kajitani, T.; Brun, T.O.; Mueller, M.H.; Birnbaum, H.K.; Makenas, B.J.

1979-01-01

Ordering reactions in α' and β-NbH alloys have been investigated using elastic theory. The α'-β and β-lambda phase transformations are driven by the elastic interaction in the niobium lattice distorted by the protons on the t-site interstitials. The β phase is shown to have a three dimensional structure. The fundamental period of the long range modulation along the c-axis in the lambda-phase, an incommensurated β phase, is approximately 5 lattice constants

High-order finite difference solution for 3D nonlinear wave-structure interaction

DEFF Research Database (Denmark)

Ducrozet, Guillaume; Bingham, Harry B.; Engsig-Karup, Allan Peter

2010-01-01

This contribution presents our recent progress on developing an efficient fully-nonlinear potential flow model for simulating 3D wave-wave and wave-structure interaction over arbitrary depths (i.e. in coastal and offshore environment). The model is based on a high-order finite difference scheme O...

Higher order structure of short immunostimulatory oligonucleotides studied by atomic force microscopy

International Nuclear Information System (INIS)

Klein, Dionne C.G.; Latz, Eicke; Espevik, Terje; Stokke, Bjorn T.

2010-01-01

Immunostimulatory CpG-DNA activates the innate immune system by binding to Toll-like receptor 9. Structurally different CpG-containing oligonucleotides trigger a different type of immune response while activating the same receptor. We therefore investigated the higher order structure of two different classes of immunostimulatory CpG-DNA. Class A, which contains a partly self-complementary sequence and poly-G ends, forms duplexes and nanoparticles in salt solution, while class B, which does not contain these features and is purely linear, does not form a duplex or nanoparticles. Results obtained here by high-resolution atomic force microscopy of classes A and B CpG-DNA, reflect these differences in secondary structure. Detailed structural analysis of the atomic force microscopy topographs is presented for two different sample preparation methods.

Higher order structure of short immunostimulatory oligonucleotides studied by atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

Klein, Dionne C.G., E-mail: dionne.c.g.klein@ntnu.no [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway); Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Latz, Eicke [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Division of Infectious Diseases and Immunology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605 (United States); Institute of Innate Immunity, University Hospitals, University of Bonn, Sigmund-Freud-Str. 25, 53127 Bonn (Germany); Espevik, Terje [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Stokke, Bjorn T. [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway)

2010-05-15

Immunostimulatory CpG-DNA activates the innate immune system by binding to Toll-like receptor 9. Structurally different CpG-containing oligonucleotides trigger a different type of immune response while activating the same receptor. We therefore investigated the higher order structure of two different classes of immunostimulatory CpG-DNA. Class A, which contains a partly self-complementary sequence and poly-G ends, forms duplexes and nanoparticles in salt solution, while class B, which does not contain these features and is purely linear, does not form a duplex or nanoparticles. Results obtained here by high-resolution atomic force microscopy of classes A and B CpG-DNA, reflect these differences in secondary structure. Detailed structural analysis of the atomic force microscopy topographs is presented for two different sample preparation methods.

Chloroform micro-evaporation induced ordered structures of poly(L-lactide) thin films

DEFF Research Database (Denmark)

Huang, Shaoyong; Li, Hongfei; Shang, Yingrui

2013-01-01

Self-assembly of poly(L-lactide) (PLLA) in thin films induced by chloroform micro-evaporation was investigated by microscopic techniques and X-ray diffraction studies. A film-thickness dependent on highly ordered structures has been derived from disordered films. Ring-banded spherulitic...... and dendritic morphologies with radial periodic variation of thicknesses were formed in dilute solution driven by micro-evaporation of the solvent. Bunched morphologies stacked with a flat-on lozenge-shaped lamellae were created in thinner films. The formation of the concentric ring banded structures...

Short range charge/orbital ordering in La1-xSrxMn1-zBzO3 (B Cu,Zn) manganites

International Nuclear Information System (INIS)

Popovic, Z V; Cantarero, A; Thijssen, W H A; Paunovic, N; Dohcevic-Mitrovic, Z; Sapina, F

2005-01-01

We have measured the reflectivity spectra of La 1-x Sr x Mn 1-z B z O 3 (B = Cu, Zn; 0.17 ≤ x ≤ 0.30; 0 ≤ z ≤ 0.10) manganites over wide frequency (100-4000 cm -1 ) and temperature (80-300 K) ranges. Besides the previously observed infrared active modes or mode pairs at about 160 cm -1 (external mode), 350 cm -1 (bond bending mode) and 590 cm -1 (bond stretching mode), we have clearly observed two additional phonon modes at about 645 and 720 cm -1 below the temperature T 1 (T 1 C ), which coincides with the phase transition temperature when the system transforms from ferromagnetic metallic into a ferromagnetic insulator state. This transition is related to the formation of short range charge/orbitally ordered domains. The temperature T 1 of the phase transition is dependent on the doping concentration and for optimally doped samples we have found that T 1 ∼(0.93 ± 0.02) T C . Electrical resistivity and magnetization measurements versus temperature and magnetic field support the short range charge/orbital ordering scenario

Toward Monte Carlo simulation of general cases of static muon spin relaxation in disordered magnetic materials: long-range magnetic order in alloys

International Nuclear Information System (INIS)

Noakes, D.R.

2001-01-01

Monte Carlo simulations of zero-field (ZF) muon spin relaxation (μSR) functions generated by long-range-ordered states with disorder are presented, for the completely static limit. Understanding of this is necessary before Monte Carlo simulation of the effect of short-range magnetic ordering on μSR in spin glasses can begin. Alloy disorder, controlled by the magnetic ion concentration parameter f m , and partial ordering of each moment, controlled by the order parameter f o , are considered. Qualitatively different behavior is seen depending on whether the dense moment, perfect-order limit ( f m =1, f o =1) field at the muon site is non-zero, or cancels (as can happen in high-symmetry materials). Around the edges of the two-dimensional ( f m ,f o ) parameter space, four limit cases with qualitatively different behavior are identified: (A) f o →0, the random frozen spin glass for arbitrary magnetic ion concentration; (B) f o →1, nearly perfect magnetic ordering in a alloy of arbitrary magnetic ion concentration; (C) f m →0, magnetic order developing (as f o increases) in a dilute magnetic alloy; (D) f m →1, magnetic order developing (as f o increases) in a dense magnetic material. Case A was discussed in a previous publication. The results for case D answer the question of how the Gaussian Kubo-Toyabe relaxation function for perfect disorder develops into an oscillating function as magnetic order develops in a material. Case C indicates that the effects of magnetic ordering in the dilute moment limit produce only subtle effects in ZF-μSR spectra that would be difficult to unambiguously identify as due to ordering in a real-world experiment. Case B generates complicated multi-frequency behavior

Next-to leading order analysis of target mass corrections to structure functions and asymmetries

International Nuclear Information System (INIS)

Brady, L.T.; Accardi, A.; Hobbs, T.J.; Melnitchouk, W.

2011-01-01

We perform a comprehensive analysis of target mass corrections (TMCs) to spin-averaged structure functions and asymmetries at next-to-leading order. Several different prescriptions for TMCs are considered, including the operator product expansion, and various approximations to it, collinear factorization, and xi-scaling. We assess the impact of each of these on a number of observables, such as the neutron to proton F 2 structure function ratio, and parity-violating electron scattering asymmetries for protons and deuterons which are sensitive to gamma-Z interference effects. The corrections from higher order radiative and nuclear effects on the parity-violating deuteron asymmetry are also quantified.

Structural properties and spatial ordering in multilayered ZnMgTe/ZnSe type-II quantum dot structures

International Nuclear Information System (INIS)

Manna, U.; Noyan, I. C.; Neumark, G. F.; Zhang, Q.; Moug, R.; Salakhutdinov, I. F.; Dunn, K. A.; Novak, S. W.; Tamargo, M. C.; Kuskovsky, I. L.

2012-01-01

We report the structural properties and spatial ordering of multilayer ZnMgTe quantum dots (QDs) embedded in ZnSe, where sub-monolayer quantities of Mg were introduced periodically during growth in order to reduce the valence band offset of ZnTe QDs. The periodicity, period dispersion, individual layer thickness, and the composition of the multilayer structures were determined by comparing the experimental high resolution x-ray diffraction (HRXRD) spectra to simulated ones for the allowed (004) and quasi-forbidden (002) reflections in combination with transmission electron microscopy (TEM) results. Secondary ion mass spectroscopy (SIMS) profiles confirmed the incorporation of Mg inside the QD layers, and the HRXRD analysis revealed that there is approximately 32% Mg in the ZnMgTe QDs. The presence of Mg contributes to higher scattering intensity of the HRXRD, leading to the observation of higher order superlattice peaks in both the (004) and (002) reflections. The distribution of scattered intensity in the reciprocal space map (RSM) shows that the diffuse scattered intensity is elongated along the q x axis, indicating a vertical correlation of the dots, which is found to be less defined for the sample with larger periodicity. The diffuse scattered intensity is also found to be weakly correlated along the q z direction indicating a weak lateral correlation of the dots.

Electron diffraction study of the sillenites Bi12SiO20, Bi25FeO39 and Bi25InO39: Evidence of short-range ordering of oxygen-vacancies in the trivalent sillenites

Directory of Open Access Journals (Sweden)

Craig A. Scurti

2014-08-01

Full Text Available We present an electron diffraction study of three sillenites, Bi12SiO20, Bi25FeO39, and Bi25InO39 synthesized using the solid-state method. We explore a hypothesis, inspired by optical studies in the literature, that suggests that trivalent sillenites have additional disorder not present in the tetravalent compounds. Electron diffraction patterns of Bi25FeO39 and Bi25InO39 show streaks that confirm deviations from the ideal sillenite structure. Multi-slice simulations of electron-diffraction patterns are presented for different perturbations to the sillenite structure - partial substitution of the M site by Bi3+, random and ordered oxygen-vacancies, and a frozen-phonon model. Although comparison of experimental data to simulations cannot be conclusive, we consider the streaks as evidence of short-range ordered oxygen-vacancies.

Computer simulation of strain-induced ordering in interstitial solutions based on the b.c.c. Ta lattice

International Nuclear Information System (INIS)

Blanter, M.S.; Khachaturyan, A.G.

1980-01-01

A computer simulation is made of strain-induced ordering of interstitial atoms within octahedral interstices in the Ta host lattice. The calculation technique allows to take into account infinite-range strain-induced interaction. Computer simulation of ordering process enables to model the sequence of structure changes which occur during the ordering process and to find the equilibrium structure of the stable interstitial superstructures. The structures of high-temperature ordering phases obtained by the method of static concentration waves coincide with those obtained by means of computer simulation. However computer simulation enables to predict the structures of low-temperature ordered phases which cannot be obtained by the method of concentration waves. Comparison of computer simulation results and structures of observed ordered phases demonstrates good agreement. (author)

Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein’s structural organization

Directory of Open Access Journals (Sweden)

Sengupta Dhriti

2012-06-01

Full Text Available Abstract Background The three-dimensional structure of a protein can be described as a graph where nodes represent residues and the strength of non-covalent interactions between them are edges. These protein contact networks can be separated into long and short-range interactions networks depending on the positions of amino acids in primary structure. Long-range interactions play a distinct role in determining the tertiary structure of a protein while short-range interactions could largely contribute to the secondary structure formations. In addition, physico chemical properties and the linear arrangement of amino acids of the primary structure of a protein determines its three dimensional structure. Here, we present an extensive analysis of protein contact subnetworks based on the London van der Waals interactions of amino acids at different length scales. We further subdivided those networks in hydrophobic, hydrophilic and charged residues networks and have tried to correlate their influence in the overall topology and organization of a protein. Results The largest connected component (LCC of long (LRN-, short (SRN- and all-range (ARN networks within proteins exhibit a transition behaviour when plotted against different interaction strengths of edges among amino acid nodes. While short-range networks having chain like structures exhibit highly cooperative transition; long- and all-range networks, which are more similar to each other, have non-chain like structures and show less cooperativity. Further, the hydrophobic residues subnetworks in long- and all-range networks have similar transition behaviours with all residues all-range networks, but the hydrophilic and charged residues networks don’t. While the nature of transitions of LCC’s sizes is same in SRNs for thermophiles and mesophiles, there exists a clear difference in LRNs. The presence of larger size of interconnected long-range interactions in thermophiles than mesophiles, even at

Short and medium range structures of 80GeSe2–20Ga2Se3 chalcogenide glasses

Science.gov (United States)

Petracovschi, Elena; Calvez, Laurent; Cormier, Laurent; Le Coq, David; Du, Jincheng

2018-05-01

The short and medium range structures of 80GeSe2–20Ga2Se3 (or Ge23.5Ga11.8Se64.7) chalcogenide glasses have been studied by combining ab initio molecular dynamics (AIMD) simulations and experimental neutron diffraction studies. The structure factor and total correlation function were calculated from glass structures generated from AIMD simulations and compared with neutron diffraction experiments showing reasonable agreement. The atomic structures of ternary chalcogenide glasses were analyzed in detail, and it was found that gallium atoms are four-fold coordinated by selenium (Se) and form [GaSe4] tetrahedra. Germanium atoms on average also have four-fold coordination, among which Se is 3.5 with the remaining being Ge–Ge homo-nuclear bonds. Ga and Ge tetrahedra link together mainly through corner-sharing and some edge-sharing of Se. No homo-nuclear bonds were observed among Ga atoms or between Ge and Ga. In addition, Se–Se homo-nuclear bonds and Se chains with various lengths were observed. A small fraction of Se atom triclusters that bond to three cations of Ge and Ga were also observed, confirming earlier proposals from 77Se solid state nuclear magnetic resonance studies. Furthermore, the electronic structures of ternary chalcogenide glasses were studied in terms of atomic charge and electronic density of states in order to gain insights into the chemical bonding and electronic properties, as well as to provide an explanation of the observed atomic structures in these ternary chalcogenide glasses.

Isolation of a new two-dimensional honeycomb carbonato-bridged copper(II) complex exhibiting long-range ferromagnetic ordering.

Science.gov (United States)

Majumder, Arpi; Choudhury, Chirantan Roy; Mitra, Samiran; Rosair, Georgina M; El Fallah, M Salah; Ribas, Joan

2005-04-28

Atmospheric CO2 fixation by an aqueous solution containing Cu(ClO4)2.6H2O and 4-aminopyridine (4-apy) yields a novel example of a two-dimensional mu3-CO3 bridged copper(II) complex {[Cu(4-apy)2]3(mu3-CO3)2(ClO4)2.(1/2)CH3OH}n that has been characterized by IR, UV and X-ray crystallography; preliminary magnetic measurements show that complex exhibits long-range ordered ferromagnetic coupling.

Bendable, low-loss Topas fibers for the terahertz frequency range

DEFF Research Database (Denmark)

Nielsen, Kristian; Rasmussen, Henrik K.; Adam, Aurèle J.L.

2009-01-01

structure proves that the fiber is single-moded over a wide frequency range, and we see the onset of higher-order modes at high frequencies as well as indication of microporous guiding at low frequencies and high porosity of the fiber. Transmission spectroscopy demonstrates low-loss propagation (

Group theory for magnetic structure determination: Recent developments and quadrupolar ordering analysis

Energy Technology Data Exchange (ETDEWEB)

Sikora, W. [Faculty of Physics and Applied Computer Science, AGH-University of Science and Technology, al.Mickiewicza 30, 30-059 Cracow (Poland)]. E-mail: sikora@novell.ftj.agh.edu.pl; Pytlik, L. [Faculty of Physics and Applied Computer Science, AGH-University of Science and Technology, al.Mickiewicza 30, 30-059 Cracow (Poland); Bialas, F. [Nowy Sacz School of Busines-National Louis University, 33-300 Nowy Sacz (Poland); Malinowski, J. [Faculty of Physics and Applied Computer Science, AGH-University of Science and Technology, al.Mickiewicza 30, 30-059 Cracow (Poland)

2007-09-13

In this paper, the recent developments in practical applications of symmetry analysis are described. The theoretical basis shortly described in Section 1 has been implemented in several computer applications, one of which is the program 'MODY-win', developed by the authors of the paper. The program calculates the so-called basis vectors of irreducible representations of a given symmetry group, which can be used for calculation of possible ordering modes. Its practical application is demonstrated on some examples, presenting the recent aspects of using the symmetry analysis to description of various types of ordering encountered in solids. The scalar-type ordering (occupation probability) is discussed shortly for occupation of interstitial sites by hydrogen atoms in inter-metallic compounds. The description of vector ordering is demonstrated on the magnetic ordering modes, with special attention focused on the freedom that is left in the structure after imposing all the symmetry constraints. In practice, the final ordering mode usually contains some free parameters that cannot be determined from the symmetry itself. The last application presented in the paper is the description of quadrupolar ordering, recently found in some compounds of 4f (5f) elements. For the latter case, an additional advantage is demonstrated by calculation of possible displacements of neighboring atoms after the establishment of non-zero quadrupolar order parameter on the central atom.

A Structural Equation Model of Customer Satisfaction and Future Purchase of Mail-Order Speciality Food

Directory of Open Access Journals (Sweden)

Mai, L.W.

2006-01-01

Full Text Available Analyses the relationship between satisfaction with mail-order speciality food attributes, overall satisfaction, and likelihood of future purchase using a structural equation model. The results indicate that customer satisfaction is associated with both service and product features of mail order speciality food.

Seismic-Acoustic Active Range Monitoring for Characterizing Low-Order Ordnance Detonation

National Research Council Canada - National Science Library

Anderson, Thomas S; Weale, Jason C

2006-01-01

.... The Distributed Sources focus area strives to characterize the level of contamination in range environments attributed to ordnance residue for the purpose of range management and environmental remediation...

High-order nonlinear optical processes in ablated carbon-containing materials: Recent approaches in development of the nonlinear spectroscopy using harmonic generation in the extreme ultraviolet range

Science.gov (United States)

Ganeev, R. A.

2017-08-01

The nonlinear spectroscopy using harmonic generation in the extreme ultraviolet range became a versatile tool for the analysis of the optical, structural and morphological properties of matter. The carbon-contained materials have shown the advanced properties among other studied species, which allowed both the definition of the role of structural properties on the nonlinear optical response and the analysis of the fundamental features of carbon as the attractive material for generation of coherent short-wavelength radiation. We review the studies of the high-order harmonic generation by focusing ultrashort pulses into the plasmas produced during laser ablation of various organic compounds. We discuss the role of ionic transitions of ablated carbon-containing molecules on the harmonic yield. We also show the similarities and distinctions of the harmonic and plasma spectra of organic compounds and graphite. We discuss the studies of the generation of harmonics up to the 27th order (λ = 29.9 nm) of 806 nm radiation in the boron carbide plasma and analyze the advantages and disadvantages of this target compared with the ingredients comprising B4C (solid boron and graphite) by comparing plasma emission and harmonic spectra from three species. We also show that the coincidence of harmonic and plasma emission wavelengths in most cases does not cause the enhancement or decrease of the conversion efficiency of this harmonic.

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters: Preprint

Energy Technology Data Exchange (ETDEWEB)

Johnson, Brian B [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Purba, Victor [University of Minnesota; Jafarpour, Saber [University of California, Santa Barbara; Bullo, Francesco [University of California, Santa Barbara; Dhople, Sairaj [University of Minnesota

2017-08-31

Given that next-generation infrastructures will contain large numbers of grid-connected inverters and these interfaces will be satisfying a growing fraction of system load, it is imperative to analyze the impacts of power electronics on such systems. However, since each inverter model has a relatively large number of dynamic states, it would be impractical to execute complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. That is, we show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as an individual inverter in the paralleled system. Numerical simulations validate the reduced-order models.

Phase domain structures in cylindrical magnets under conditions of a first-order magnetic phase transition

International Nuclear Information System (INIS)

Dzhezherya, Yu.I.; Klymuk, O.S.

2011-01-01

The magnetic and resonance properties of cylindrical magnets at first-order phase transition from paramagnetic to ferromagnetic state were theoretically studied. It has been shown that in the external magnetic field directed perpendicularly to the rotation axis, formation of a specific domain structure of paramagnetic and ferromagnetic layers can be energetically favorable. The parameters of cylindrical phase domains as well as their dependences on temperature, magnetic field and material characteristics have been calculated. Peculiarities of the magnetic resonance spectra appearing as a result of the phase domain formation have been considered. Dependence of the resonance field of the system of ferromagnetic domains on magnetization and temperature has been obtained. - Highlights: → Parameters of the equilibrium system of cylindrical phase domains are calculated. → The range of fields for PM and FM phases coexistence is found. → FMR field of the disk domains is found to be lower than that of the PMR field.→ The resonance field increases with the decrease of temperature lower than T || .

Optimization of planar metallic nonrefracting transmission-grating profiles for M/sup th/-order intensity maximization in the soft x-ray range

International Nuclear Information System (INIS)

Tatchyn, R.; Csonka, P.L.; Lindau, I.

1982-01-01

In this paper, we derive the thickness profiles of metallic transmission-grating bars which maximize either the power throughput into the m/sup th/ diffracted order or the ratio of the m/sup th/-order diffracted power to the total output power (in the soft x-ray range). The derivation is performed for both general and symmetric bar shapes and for the two physically important cases of continuous gratings and gratings with integral bars. The solutions derived are shown to be valid for cases where the optical constants are generalized to be functions of position in a direction perpendicular to the grating bars. Examples of some optimum profiles for gold in the soft x-ray range are computed on the basis of the presented analysis and tabulated for convenient reference. 18 references

Electronic structure of disordered binary alloys with short range correlation in Bethe lattice

International Nuclear Information System (INIS)

Moreno, I.F.

1987-01-01

The determination of the electronic structure of a disordered material along the tight-binding model when applied to a Bethe lattice. The diagonal as well as off-diagonal disorder, are considered. The coordination number on the Bethe is fixed lattice to four (Z=4) that occurs in most compound semiconductors. The main proposal was to study the conditions under which a relatively simple model of a disordered material, i.e, a binary alloy, could account for the basic properties of transport or more specifically for the electronic states in such systems. By using a parametrization of the pair probability the behaviour of the electronic density of states (DOS) for different values of the short range order parameter, σ, which makes possible to treat the segregated, random and alternating cases, was analysed. In solving the problem via the Green function technique in the Wannier representation a linear chain of atoms was considered and using the solution of such a 1-D system the problem of the Bethe lattice which is constructed using such renormalized chains as elements, was solved. The results indicate that the obtained DOS are strongly dependent on the correlation assumed for the occupancy in the lattice. (author) [pt

ANOVA-HDMR structure of the higher order nodal diffusion solution

International Nuclear Information System (INIS)

Bokov, P. M.; Prinsloo, R. H.; Tomasevic, D. I.

2013-01-01

Nodal diffusion methods still represent a standard in global reactor calculations, but employ some ad-hoc approximations (such as the quadratic leakage approximation) which limit their accuracy in cases where reference quality solutions are sought. In this work we solve the nodal diffusion equations utilizing the so-called higher-order nodal methods to generate reference quality solutions and to decompose the obtained solutions via a technique known as High Dimensional Model Representation (HDMR). This representation and associated decomposition of the solution provides a new formulation of the transverse leakage term. The HDMR structure is investigated via the technique of Analysis of Variance (ANOVA), which indicates why the existing class of transversely-integrated nodal methods prove to be so successful. Furthermore, the analysis leads to a potential solution method for generating reference quality solutions at a much reduced calculational cost, by applying the ANOVA technique to the full higher order solution. (authors)

Third-order elastic moduli for alkali-halide crystals possessing the sodium chloride structure

International Nuclear Information System (INIS)

Ray, U.

2010-01-01

The values of third-order elastic moduli for alkali halides, having NaCl-type crystal structure are calculated according to the Born-Mayer potential model, considering the repulsive interactions up to the second nearest neighbours and calculating the values of the potential parameters for each crystal, independently, from the compressibility data. This work presents the first published account of the calculation of the third-order elastic moduli taking the actual value of the potential parameter unlike the earlier works. Third-order elastic constants have been computed for alkali halides at 0 and 300 K. The results of the third-order elastic constants are compared with the available experimental and theoretical data. Very good agreement between experimental and theoretical third-order elastic constant data (except C 123 ) is found. We have also computed the values of the pressure derivatives of second-order elastic constants and Anderson-Grueneisen parameter for alkali halides, which agree reasonably well with the experimental values, indicating the satisfactory nature of our computed data for third-order elastic constants.

Long-range p-d exchange interaction in a ferromagnet-semiconductor hybrid structure

Science.gov (United States)

Korenev, V. L.; Salewski, M.; Akimov, I. A.; Sapega, V. F.; Langer, L.; Kalitukha, I. V.; Debus, J.; Dzhioev, R. I.; Yakovlev, D. R.; Müller, D.; Schröder, C.; Hövel, H.; Karczewski, G.; Wiater, M.; Wojtowicz, T.; Kusrayev, Yu. G.; Bayer, M.

2016-01-01

Hybrid structures synthesized from different materials have attracted considerable attention because they may allow not only combination of the functionalities of the individual constituents but also mutual control of their properties. To obtain such a control an interaction between the components needs to be established. For coupling the magnetic properties, an exchange interaction has to be implemented which typically depends on wavefunction overlap and is therefore short-ranged, so that it may be compromised across the hybrid interface. Here we study a hybrid structure consisting of a ferromagnetic Co layer and a semiconducting CdTe quantum well, separated by a thin (Cd, Mg)Te barrier. In contrast to the expected p-d exchange that decreases exponentially with the wavefunction overlap of quantum well holes and magnetic atoms, we find a long-ranged, robust coupling that does not vary with barrier width up to more than 30 nm. We suggest that the resulting spin polarization of acceptor-bound holes is induced by an effective p-d exchange that is mediated by elliptically polarized phonons.

Higher-order Stark effect on magnetic fine structure of the helium atom

Energy Technology Data Exchange (ETDEWEB)

Magunov, A.; Pal' chikov, V.; Pivovarov, V. [National Research Inst. for Physical-Technical and Radiotechnical Measurements (VNIIFTRI), Mendeleevo, Moscow Region (Russian Federation); Ovsiannikov, V. [Dept. of Physics, Voronezh State Univ. (Russian Federation); Oppen, G. von [Inst. fuer Analytische und Atomare Physik at Technische Univ. Berlin (Germany)

2001-07-01

We have calculated the scalar and tensor dipole polarizabilities ({beta}) and hyperpolarizabilities ({gamma}) of excited 1s2p {sup 3}P{sub 0}, 1s2p {sup 3}P{sub 2}- states of helium. Our theory includes fine structure of triplet sublevels. Semiempirical and accurate electron-correlated wave functions have been used to determine the static values of {beta} and {gamma}. Numerical calculations are carried out using sums of oscillator strengths and, alternatively, with the Green function for the excited valence electron. Specifically, we present results for the integral over the continuum, for second- and fourth-order matrix elements. The corresponding estimations indicate that these corrections are of the order of 23% for the scalar part of polarizability and only of the order of 3% for the tensor part.

Nuclear magnetic ordering in silver

Energy Technology Data Exchange (ETDEWEB)

Lefmann, K

1995-12-01

Nuclear antiferromagnetic ordering has been observed by neutron diffraction in a single crystal of {sup 109}Ag. The critical temperature is found to 700 pK, and the critical field is 100 {mu}T. From the paramagnetic phase a second order phase transition leads into a type-I 1-k structure with long range order. The experiments have taken place at the Hahn-Meitner Institut in Berlin in collaboration with the low Temperature Laboratory in Helsinki, the Niels Bohr Institute in Copenhagen, and Risoe National Laboratory, Roskilde. The present report is a Ph.D. thesis which has been successfully defended at the Niels Bohr Institute. Besides the results of the nuclear ordering experiments the thesis contains a description of the theoretical background for nuclear magnetism and a review of earlier nuclear ordering experiments as well as theoretical work. The principles for studying polarized nuclei with use of polarized and unpolarized neutrons are presented, as well as the results of such experiments. (au) 11 tabs., 59 ills., 143 refs.

Effects of composition on the order-disorder transformation in Ni-Cr based alloys

International Nuclear Information System (INIS)

Marucco, A.

1991-01-01

The Ni-Cr based alloys undergo an ordering transformation, due to the formation of an ordered Ni 2 Cr phase, which causes a lattice contraction and it is responsisble for ''negative creep'' or excessive stresses in constrained components. A short-range ordered (SRO) structure develops in the matrix phase after solution treatment and at early stages of ageing, which can transform to a long-range ordered (LRO) structure, depending on the alloy composition and on time and temperature of ageing, upon prolonged annealing below the critical temperature. In stoichiometric Ni 2 Cr alloy LRO forms in a few hours, but in off-stoichiometric alloys the transformation kinetics are very sluggish and LRO takes several tens of thousands of hours to form, when it forms. The ordering behaviours of stoichiometric Ni 2 Cr and Ni 3 Cr were studied by means of isothermal treatments in the temperature range 450-600degC for different ageing times up to 30 000 h, followed by lattice parameter measurements by X-ray diffraction and electrical resistivity measurements. Similar studies performed on a series of ternary Ni-Cr-Fe alloys revealed the dependence of the degree of order on Cr concentration and a markedly delaying influence of Fe on the ordering kinetics. Finally, long-term microstructural stability of some commercial Ni-Cr based alloys, widely used for high temperature applications, have been studied: the ordering behaviour and associated microstructural changes are discussed in this paper

Sodium ordering and the control of magnetism in sodium cobaltate

International Nuclear Information System (INIS)

Morris, D.J.P.; Roger, M.; Tennant, D.A.; Goff, J.P.; Gutmann, M.J.; Hoffmann, J.-U.; Prabhakaran, D.; Shannon, N.; Lake, B.; Deen, P.P.

2007-01-01

The long-range three-dimensional ordering of Na + ions was studied in a sample of composition Na 0.75 CoO 2 using single-crystal neutron diffraction. Large-scale numerical simulations reveal the ordering principle for this system, the formation of multi-vacancy charged droplets then order long range, and the structure factors from these defect clusters are in good agreement with the observed neutron diffraction intensities. The electrostatic potential is found to be the dominant factor in determining the sodium ordering and its associated distortion field. The superstructures induce a periodic potential in the CoO 2 , giving potential wells that are larger than the single-particle hopping frequency and so able to localize holes. The results readily explain many of the observed electrical and magnetic properties, including the three dimensionality of the magnetic excitations

Hyper capacity of MCM-41 supramoleculer structure in the radio- frequency range

OpenAIRE

I.I. Grygorchak; S.A. Vojtovych; Z.A. Stotsko; B.A. Seredyuk; N.K. Tovstyuk

2011-01-01

Purpose: of this paper was: 1) to synthesize supramolecular МСМ-41 structure (p-cyanogen phenyl ether of n-heptyl benzoic acid - 40%)>> with inserted guested nematic and 2) to study its dielectric properties.Design/methodology/approach: Supramolecular МСМ-41 structure has been synthesized by vacuum encapsulated method at room temperature. Dielectric properties have been studied by impedance spectroscopy method in the frequency range 10-3-106 Hz by “AUTOLAB” complex of “ECO CHEMIE” (Holland),...

Two-dimensional melting of colloids with long-range attractive interactions.

Science.gov (United States)

Du, Di; Doxastakis, Manolis; Hilou, Elaa; Biswal, Sibani Lisa

2017-02-22

The solid-liquid melting transition in a two-dimensional (2-D) attractive colloidal system is visualized using superparamagnetic colloids that interact through a long-range isotropic attractive interaction potential, which is induced using a high-frequency rotating magnetic field. Various experiments, supported by Monte Carlo simulations, are carried out over a range of interaction potentials and densities to determine structure factors, Lindermann parameters, and translational and orientational order parameters. The system shows a first-order solid-liquid melting transition. Simulations and experiments suggest that dislocations and disclinations simultaneously unbind during melting. This is in direct contrast with reports of 2-D melting of paramagnetic particles that interact with a repulsive interaction potential.

Structural and surface properties of highly ordered mesoporous magnesium-aluminium composite oxides derived from facile synthesis

Energy Technology Data Exchange (ETDEWEB)

Pan, Dahai, E-mail: pandahai@foxmail.com; Dong, Zhaoyang; He, Min; Chen, Wei; Chen, Shuwei; Yu, Feng; Fan, Binbin; Cui, Xingyu; Li, Ruifeng, E-mail: rfli@tyut.edu.cn

2017-01-15

Highly ordered mesoporous magnesium-aluminium composite oxides (denoted as OMMA-x) with a variety of n{sub Al}/n{sub Mg} ratios have been successfully synthesized via a facile strategy, and a salt effect was proposed to explain the formation mechanism. The incorporation of Mg can significantly improve the structural and surface properties of ordered mesoporous alumina (OMA) material. The resultant OMMA-x exhibited a much more ordered 2-D hexagonal mesostructure, a narrower pore size distribution, a higher specific surface area and pore volume, and a stronger basicity than those of OMA. More importantly, the highly homogeneous incorporation of Mg at the atomic level and the formation of framework Mg−O−Al bonds could effectively suppress the formation of crystalline alumina during the calcination process. As a result, OMMA-x demonstrated a superior thermal stability. For example, the ordered mesostructure of OMMA-8 could be well maintained with a high surface area of 182 m{sup 2}/g even after thermal treatment at 1000 °C. - Graphical abstract: A schematic procedure to illustrate the preparation of highly ordered mesoporous Mg-Al composite oxides (OMMA-x) with highly homogeneously dispersed Mg species and enhanced structural stability. - Highlights: • Mesoporous Mg-Al composite oxides with excellent structural and surface properties. • A highly homogeneous incorporation of Mg into the mesoporous framework of alumina. • A superior structural stability up to 1000 °C coupled with a large surface area. • A salt effect from the addition of Mg(NO{sub 3}){sub 2}·6H{sub 2}O to explain the formation mechanism.

Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Mokkath, Junais Habeeb, E-mail: Junais.Mokkath@kaust.edu.sa

2014-01-15

The structural, electronic and magnetic properties of small Co{sub m}Pd{sub n}(N=m+n=8,m=0−N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ{sup ¯}{sub N} increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin–orbit interactions on the cluster properties is also discussed. - Highlights: • This work analyses the structural and magnetic properties of CoPd nanoclusters. • The magnetic order is found to be ferromagnetic-like for all the ground-state structures. • The average magnetic moment per atom increases approximately linearly with Co content. • The influence of spin–orbit interactions on the cluster properties is discussed.

An efficient second-order SQP method for structural topology optimization

DEFF Research Database (Denmark)

Rojas Labanda, Susana; Stolpe, Mathias

2016-01-01

This article presents a Sequential Quadratic Programming (SQP) solver for structural topology optimization problems named TopSQP. The implementation is based on the general SQP method proposed in Morales et al. J Numer Anal 32(2):553–579 (2010) called SQP+. The topology optimization problem...... nonlinear solvers IPOPT and SNOPT. Numerical experiments on a large set of benchmark problems show good performance of TopSQP in terms of number of function evaluations. In addition, the use of second-order information helps to decrease the objective function value....

The ordered network structure and prediction summary for M ≥ 7 earthquakes in Xinjiang region of China

International Nuclear Information System (INIS)

Men, Ke-Pei; Zhao, Kai

2014-01-01

M ≥ 7 earthquakes have showed an obvious commensurability and orderliness in Xinjiang of China and its adjacent region since 1800. The main orderly values are 30 a x k (k = 1, 2, 3), 11 ∝ 12 a, 41 ∝ 43 a, 18 ∝ 19 a, and 5 ∝ 6 a. In the guidance of the information forecasting theory of Wen-Bo Weng, based on previous research results, combining ordered network structure analysis with complex network technology, we focus on the prediction summary of M ≥ 7 earthquakes by using the ordered network structure, and add new information to further optimize network, hence construct the 2D- and 3D-ordered network structure of M ≥ 7 earthquakes. In this paper, the network structure revealed fully the regularity of seismic activity of M ≥ 7 earthquakes in the study region during the past 210 years. Based on this, the Karakorum M7.1 earthquake in 1996, the M7.9 earthquake on the frontier of Russia, Mongol, and China in 2003, and two Yutian M7.3 earthquakes in 2008 and 2014 were predicted successfully. At the same time, a new prediction opinion is presented that the future two M ≥ 7 earthquakes will probably occur around 2019-2020 and 2025-2026 in this region. The results show that large earthquake occurred in defined region can be predicted. The method of ordered network structure analysis produces satisfactory results for the mid-and-long term prediction of M ≥ 7 earthquakes.

The ordered network structure and its prediction for the big floods of the Changjiang River Basins

Energy Technology Data Exchange (ETDEWEB)

Men, Ke-Pei; Zhao, Kai; Zhu, Shu-Dan [Nanjing Univ. of Information Science and Technology, Nanjing (China). College of Mathematics and Statistics

2013-12-15

According to the latest statistical data of hydrology, a total of 21 floods took place over the Changjiang (Yangtze) River Basins from 1827 to 2012 and showed an obvious commensurable orderliness. In the guidance of the information forecasting theory of Wen-Bo Weng, based on previous research results, combining ordered analysis with complex network technology, we focus on the summary of the ordered network structure of the Changjiang floods, supplement new information, further optimize networks, construct the 2D- and 3D-ordered network structure and make prediction research. Predictions show that the future big deluges will probably occur over the Changjiang River Basin around 2013-2014, 2020-2021, 2030, 2036, 2051, and 2058. (orig.)

The ordered network structure and its prediction for the big floods of the Changjiang River Basins

International Nuclear Information System (INIS)

Men, Ke-Pei; Zhao, Kai; Zhu, Shu-Dan

2013-01-01

According to the latest statistical data of hydrology, a total of 21 floods took place over the Changjiang (Yangtze) River Basins from 1827 to 2012 and showed an obvious commensurable orderliness. In the guidance of the information forecasting theory of Wen-Bo Weng, based on previous research results, combining ordered analysis with complex network technology, we focus on the summary of the ordered network structure of the Changjiang floods, supplement new information, further optimize networks, construct the 2D- and 3D-ordered network structure and make prediction research. Predictions show that the future big deluges will probably occur over the Changjiang River Basin around 2013-2014, 2020-2021, 2030, 2036, 2051, and 2058. (orig.)

Dimensionality and its effects upon the valence electronic structure of ordered metallic systems

International Nuclear Information System (INIS)

Tobin, J.G.

1983-07-01

The system c(10x2)Ag/Cu(001) was investigated with Angle-Resolved Photoemission (ARP), Low Energy Electron Diffraction (LEED) and Auger Electron Spectroscopy (AES). LEED and AES provided the calibration of a quartz microbalance used to measure the amount of silver evaporated onto the copper single crystal and also established the monolayer geometrical structure at one monolayer exposure. An off-normal ARP bandmapping study performed with polarized HeI and NeI radiation demonstrated the electronically two-dimensional nature of the silver d-bands at coverages of near one monolayer. The states at the surface Brillouin Zone center were assigned upon the basis of their polarization dependences and a structural model of hexagonal symmetry. A normal emission ARP experiment was performed at the Stanford Synchrotron Radiation Laboratory (SSRL) over the photon energy range of 6 to 32 eV. Data from it documented the evolution of the valence electronic structure of the silver overlayer from a two-dimensional hexagonal valence to a three-dimensional behavior converging towards that of bulk Ag(111). A structural study was attempted using the ARP technique of Normal Emission Photoelectron Diffraction over the photon energy range of 3.4 to 3.7 keV at SSRL, the results of which are inconclusive

Using high-order methods on adaptively refined block-structured meshes - discretizations, interpolations, and filters.

Energy Technology Data Exchange (ETDEWEB)

Ray, Jaideep; Lefantzi, Sophia; Najm, Habib N.; Kennedy, Christopher A.

2006-01-01

Block-structured adaptively refined meshes (SAMR) strive for efficient resolution of partial differential equations (PDEs) solved on large computational domains by clustering mesh points only where required by large gradients. Previous work has indicated that fourth-order convergence can be achieved on such meshes by using a suitable combination of high-order discretizations, interpolations, and filters and can deliver significant computational savings over conventional second-order methods at engineering error tolerances. In this paper, we explore the interactions between the errors introduced by discretizations, interpolations and filters. We develop general expressions for high-order discretizations, interpolations, and filters, in multiple dimensions, using a Fourier approach, facilitating the high-order SAMR implementation. We derive a formulation for the necessary interpolation order for given discretization and derivative orders. We also illustrate this order relationship empirically using one and two-dimensional model problems on refined meshes. We study the observed increase in accuracy with increasing interpolation order. We also examine the empirically observed order of convergence, as the effective resolution of the mesh is increased by successively adding levels of refinement, with different orders of discretization, interpolation, or filtering.

Experimental determination of order in non-equilibrium solids using colloidal gels

International Nuclear Information System (INIS)

Gao Yongxiang; Kilfoil, Maria

2004-01-01

The idea of quantifying order in disordered systems has been introduced recently by Torquato and co-workers (2000 Phys. Rev. E 62 993-1001). We are interested in the application of this idea to measure structure in non-equilibrium systems. Here we focus on gels, using as a model system colloidal gels formed from hard spheres with polymer added to the systems to induce a controlled, weak attraction. To describe the structure of the gels we use real space imaging via confocal microscopy to obtain the full three-dimensional structure. We measure experimentally both translational order and bond angle correlations, defining a new (refined) translational order parameter that is sensitive to long range order in these non-random packings. This metric is also sensitive to anisotropy, which should be important in the many physical situations where an external force is present. The bond angle distribution shows coordinated organization. To give a clearer physical picture for gels, we compare the experimental data to computer generated hard sphere systems

Influence of the wavelet order on proper damage location in plate structures

Science.gov (United States)

Pawlak, Zdzisław; Knitter-Piątkowska, Anna

2018-01-01

The rectangular thin plates were analyzed in the paper. The static response in plate structure subjected to the uniform load was derived by applying the finite element method. In the dynamic, experimental tests the accelerations were obtained with the use of modal hammer and DEWEsoft® software. Next, the analysis of the signal was carried out with the use of Discrete Wavelet Transform (DWT), provided that damage exists in the considered plate structure. It was assumed, that in the middle of the structure a certain area of the plate is thinner or there is a crack across the entire plate thickness. The aim of this work was to choose the appropriate wavelet order to reveal the localization of defect. The results of selected numerical example proved the efficiency of proposed approach.

Effect of mesoscale ordering on the density of States of polymeric semiconductors.

Science.gov (United States)

Gemünden, Patrick; Poelking, Carl; Kremer, Kurt; Daoulas, Kostas; Andrienko, Denis

2015-06-01

A multiscale simulation scheme, which incorporates both long-range conformational disorder and local molecular ordering, is proposed for predicting large-scale morphologies and charge transport properties of polymeric semiconductors. Using poly(3-hexylthiophene) as an example, it is illustrated how the energy landscape and its spatial correlations evolve with increasing degree of structural order in mesophases with amorphous, uniaxial, and biaxial nematic ordering. It is shown that the formation of low-lying energy states in more ordered systems is mostly due to larger (on average) conjugation lengths and not due to electrostatic interactions. The proposed scheme is general and can be applied to a wide range of polymeric organic materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interfacial ordering of thermotropic liquid crystals triggered by the secondary structures of oligopeptides.

Science.gov (United States)

Wang, Xiaoguang; Yang, Pei; Mondiot, Frederic; Li, Yaoxin; Miller, Daniel S; Chen, Zhan; Abbott, Nicholas L

2015-12-07

We report that assemblies formed by eight oligopeptides at phospholipid-decorated interfaces of thermotropic liquid crystals (LCs) trigger changes in ordering of the LCs that are dependent on the secondary structures of the oligopeptides (as characterized in situ using infrared-visible sum-frequency spectroscopy).

Spin dynamics and magnetic ordering in mixed valence systems

International Nuclear Information System (INIS)

Shapiro, S.M.; Moller, H.B.; Axe, J.D.; Birgeneau, R.J.; Bucher, E.

1977-01-01

Neutron scattering measurements are reported on the mixed valence compounds Ce/sub 1-x/Th/sub x/ and TmSe. The Chi''(Q,ω) as derived from the inelastic spectra of Ce 0 . 74 Th 0 . 26 shows a peak in the γ phase near 20.0 meV and shifts abruptly to greater than 70.0 meV at the transition to the α phase. The temperature independence of the susceptibility within the γ phase cannot be simply reconciled with the temperature dependence of the valence within the γ phase. TmSe is shown to order in a type I antiferromagnetic structure below T/sub N/ approx. 3.2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T 3+ orders in a type II structure but never achieves long range order

Path-Integral Monte Carlo Determination of the Fourth-Order Virial Coefficient for a Unitary Two-Component Fermi Gas with Zero-Range Interactions.

Science.gov (United States)

Yan, Yangqian; Blume, D

2016-06-10

The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astrophysics. This work determines the fourth-order virial coefficient b_{4} of such a strongly interacting Fermi gas using a customized ab initio path-integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b_{4}, our b_{4} agrees within error bars with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly antisymmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions.

Non-metric close range photogrammetric system for mapping geologic structures in mines

Energy Technology Data Exchange (ETDEWEB)

Brandow, V D

1976-01-01

A stereographic close-range photogrammetric method of obtaining structural data for mine roof stability analyses is described. Stereo pairs were taken with 70 mm and 35 mm non-metric cameras. Photo co-ordinates were measured with a stereo-comparator and reduced by the direct linear transformation method. Field trials demonstrate that the technique is sufficiently accurate for geological work and is a practical method of mapping.

Temperature dependence of the short-range order parameter and the concentration dependence of the order disorder temperature for Ni-Pt and Ni-Fe systems in the improved statistical pseudopotential approximation

International Nuclear Information System (INIS)

Khwaja, F.A.

1980-08-01

The calculations for the temperature dependence of the first shell short-range order (SRO) parameter for Ni 3 Fe using the cubic approximation of Tahir Kheli, and the concentration dependence of order-disorder temperature Tsub(c) for Ni-Fe and Ni-Pt systems using the linear approximation, have been carried out in the framework of pseudopotential theory. It is shown that the cubic approximation yields a good agreement between the theoretical prediction of the α 1 and the experimental data. Results for the concentration dependence of the Tsub(c) show that improvements in the statistical pseudo-potential approach are essential to achieve a good agreement with experiment. (author)

The application of the mesh-free method in the numerical simulations of the higher-order continuum structures

Energy Technology Data Exchange (ETDEWEB)

Sun, Yuzhou, E-mail: yuzhousun@126.com; Chen, Gensheng; Li, Dongxia [School of Civil Engineering and Architecture, Zhongyuan University of Technology, Zhengzhou (China)

2016-06-08

This paper attempts to study the application of mesh-free method in the numerical simulations of the higher-order continuum structures. A high-order bending beam considers the effect of the third-order derivative of deflections, and can be viewed as a one-dimensional higher-order continuum structure. The moving least-squares method is used to construct the shape function with the high-order continuum property, the curvature and the third-order derivative of deflections are directly interpolated with nodal variables and the second- and third-order derivative of the shape function, and the mesh-free computational scheme is establish for beams. The coupled stress theory is introduced to describe the special constitutive response of the layered rock mass in which the bending effect of thin layer is considered. The strain and the curvature are directly interpolated with the nodal variables, and the mesh-free method is established for the layered rock mass. The good computational efficiency is achieved based on the developed mesh-free method, and some key issues are discussed.

An interactive algorithm for identifying multiattribute measurable value functions based on finite-order independence of structural difference

International Nuclear Information System (INIS)

Tamura, Hiroyuki; Hikita, Shiro

1985-01-01

In this paper, we develop an interactive algorithm for identifying multiattribute measurable value functions based on the concept of finite-order independence of structural difference. This concept includes Dyer and Sarin's weak difference independence as special cases. The algorithm developed is composed of four major parts: 1) formulation of the problem 2) assessment of normalized conditional value functions and structural difference functions 3) assessment of corner values 4) assessment of the order of independence of structural difference and selection of the model. A hypothetical numerical example of a trade-off analysis for siting a nuclear power plant is included. (author)

Structure of the mixed-metal carbonate KAgCO₃ revisited: order-disorder (OD) polytypism and allotwinning.

Science.gov (United States)

Hans, Philipp; Stöger, Berthold; Weil, Matthias; Zobetz, Erich

2015-04-01

Crystals of KAgCO3 belong to an order-disorder (OD) family of structures composed of layers of two kinds. There are two polytypes with a maximum degree of order [MDO1: Pccb; MDO2: Ibca, doubled a-axis compared with MDO1], which are both realised to a different extent in two crystals under investigation [volume fraction MDO1:MDO2 in crystal (I): 0.0216:0.9784 (3) and in crystal (II): 0.9657:0.0343 (3)]. Sharp diffraction spots and the absence of diffuse scattering indicate highly ordered macroscopic domains. The structure of KAgCO3 was refined concurrently against all reflections using an allotwin model (addition of the intensities of both domains). It is shown that a disorder model refined against reflections of only one domain can lead to a significant overestimation of the volume fraction of this domain.

The microstructure of spontaneously ordered GaInP2 alloy

International Nuclear Information System (INIS)

Sinha, K.; Mascarenhas, A.; Alonso, R.G.; Horner, G.S.; Bertness, K.A.; Kurtz, S.R.; Olson, J.M.

1994-01-01

Polarized photoluminescence, photoluminescence excitation, piezomodulated reflectivity, and resonance Raman techniques have been employed to probe the electronic structure of GaInP 2 alloys exhibiting Cu--Pt ordering. The ordering induced band gap reduction and the crystal field splitting of the valence bands have been studied for samples exhibiting various degrees of ordering. Our studies provide evidence for a distribution of order parameters in spontaneously ordered GaInP 2 , in contrast to earlier works, which assume that uniformly ordered domains are embedded in a perfectly disordered matrix. Furthermore, the band gap reduction and the crystal field splitting obtained from our experiments are in good agreement with a theoretical model relating these quantities to the long range order parameter in the sample

Short- and long-range polar order contributions to the Ferroelectric phase of Ca.sup.2+./sup. doped SrTiO.sub.3./sub.

Czech Academy of Sciences Publication Activity Database

Markovin, P.A.; Trepakov, Vladimír; Guzhva, M.E.; Razdobarin, A.G.; Tagantsev, A. K.; Andreev, D. A.; Dejneka, Alexandr

2016-01-01

Roč. 3, č. 11 (2016), s. 1-12, č. článku 115705. ISSN 2053-1591 R&D Projects: GA ČR GA15-13778S Institutional support: RVO:68378271 Keywords : quantum paraelectrics * impurities and defects * low-temperature polar state * ferroelectric phase * long-range order * short-range Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.068, year: 2016

Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

DEFF Research Database (Denmark)

Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

2008-01-01

We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock...... copolymers. Aqueous solutions of F127 copolymers used as received form fee ordered micellar structure. Copolymers depleted with respect to the diblock impurity, resulting in a pure PEO-PPO-PEO triblock copolymer system, form bcc ordered micelles within the major parts of the gel phase. However, close...

Uncertainty Aware Structural Topology Optimization Via a Stochastic Reduced Order Model Approach

Science.gov (United States)

Aguilo, Miguel A.; Warner, James E.

2017-01-01

This work presents a stochastic reduced order modeling strategy for the quantification and propagation of uncertainties in topology optimization. Uncertainty aware optimization problems can be computationally complex due to the substantial number of model evaluations that are necessary to accurately quantify and propagate uncertainties. This computational complexity is greatly magnified if a high-fidelity, physics-based numerical model is used for the topology optimization calculations. Stochastic reduced order model (SROM) methods are applied here to effectively 1) alleviate the prohibitive computational cost associated with an uncertainty aware topology optimization problem; and 2) quantify and propagate the inherent uncertainties due to design imperfections. A generic SROM framework that transforms the uncertainty aware, stochastic topology optimization problem into a deterministic optimization problem that relies only on independent calls to a deterministic numerical model is presented. This approach facilitates the use of existing optimization and modeling tools to accurately solve the uncertainty aware topology optimization problems in a fraction of the computational demand required by Monte Carlo methods. Finally, an example in structural topology optimization is presented to demonstrate the effectiveness of the proposed uncertainty aware structural topology optimization approach.

Charge ordering transition in GdBaCo2O5: Evidence of reentrant behavior

Science.gov (United States)

Allieta, M.; Scavini, M.; Lo Presti, L.; Coduri, M.; Loconte, L.; Cappelli, S.; Oliva, C.; Ghigna, P.; Pattison, P.; Scagnoli, V.

2013-12-01

We present a detailed study on the charge ordering transition in a GdBaCo2O5.0 system by combining high-resolution synchrotron powder/single-crystal diffraction with electron paramagnetic resonance experiments as a function of temperature. We found a second-order structural phase transition at TCO = 247 K (Pmmm to Pmma) associated with the onset of long-range charge ordering. At Tmin ≈ 1.2TCO, the electron paramagnetic resonance linewidth rapidly broadens, providing evidence of antiferromagnetic spin fluctuations. This likely indicates that, analogously to manganites, the long-range antiferromagnetic order in GdBaCo2O5.0 sets in at ≈TCO. Pair distribution function analysis of diffraction data revealed signatures of structural inhomogeneities at low temperature. By comparing the average and local bond valences, we found that above TCO the local structure is consistent with a fully random occupation of Co2+ and Co3+ in a 1:1 ratio and with a complete charge ordering below TCO. Below T ≈ 100 K the charge localization is partially melted at the local scale, suggesting a reentrant behavior of charge ordering. This result is supported by the weakening of superstructure reflections and the temperature evolution of electron paramagnetic resonance linewidth that is consistent with paramagnetic reentrant behavior reported in the GdBaCo2O5.5 parent compound.

Structural damage detection using higher-order finite elements and a scanning laser vibrometer

Science.gov (United States)

Jin, Si

In contrast to conventional non-destructive evaluation methods, dynamics-based damage detection methods are capable of rapid integrity evaluation of large structures and have received considerable attention from aerospace, mechanical, and civil engineering communities in recent years. However, the identifiable damage size using dynamics-based methods is determined by the number of sensors used, level of measurement noise, accuracy of structural models, and signal processing techniques. In this thesis we study dynamics of structures with damage and then derive and experimentally verify new model-independent structural damage detection methods that can locate small damage to structures. To find sensitive damage detection parameters we develop a higher-order beam element that enforces the continuity of displacements, slopes, bending moments, and shear forces at all nodes, and a higher-order rectangular plate element that enforces the continuity of displacements, slopes, and bending and twisting moments at all nodes. These two elements are used to study the dynamics of beams and plates. Results show that high-order spatial derivatives of high-frequency modes are important sensitive parameters that can locate small structural damage. Unfortunately the most powerful and popular structural modeling technique, the finite element method, is not accurate in predicting high-frequency responses. Hence, a model-independent method using dynamic responses obtained from high density measurements is concluded to be the best approach. To increase measurement density and reduce noise a Polytec PI PSV-200 scanning laser vibrometer is used to provide non-contact, dense, and accurate measurements of structural vibration velocities. To avoid the use of structural models and to extract sensitive detection parameters from experimental data, a brand-new structural damage detection method named BED (Boundary-Effect Detection) is developed for pinpointing damage locations using Operational

Solar cells based on particulate structure of active layer: Investigation of light absorption by an ordered system of spherical submicron silicon particles

Science.gov (United States)

Miskevich, Alexander A.; Loiko, Valery A.

2015-12-01

Enhancement of the performance of photovoltaic cells through increasing light absorption due to optimization of an active layer is considered. The optimization consists in creation of particulate structure of active layer. The ordered monolayers and multilayers of submicron crystalline silicon (c-Si) spherical particles are examined. The quasicrystalline approximation (QCA) and the transfer matrix method (TMM) are used to calculate light absorption in the wavelength range from 0.28 μm to 1.12 μm. The integrated over the terrestial solar spectral irradiance "Global tilt" ASTM G173-03 absorption coefficient is calculated. In the wavelength range of small absorption index of c-Si (0.8-1.12 μm) the integral absorption coefficient of monolayer can be more than 20 times higher than the one of the plane-parallel plate of the equivalent volume of material. In the overall considered range (0.28-1.12 μm) the enhancement factor up to ~1.45 for individual monolayer is observed. Maximum value of the spectral absorption coefficient approaches unity for multilayers consisting of large amount of sparse monolayers of small particles. Multilayers with variable concentration and size of particles in the monolayer sequences are considered. Absorption increasing by such gradient multilayers as compared to the non-gradient ones is illustrated. The considered structures are promising for creation of high efficiency thin-film solar cells.

High performance and durability of order-structured cathode catalyst layer based on TiO_2@PANI core-shell nanowire arrays

International Nuclear Information System (INIS)

Chen, Ming; Wang, Meng; Yang, Zhaoyi; Wang, Xindong

2017-01-01

Highlights: • TiO_2@PANI core-shell nanowire arrays were prepared and applied as catalyst support. • As-prepared Pt-TiO_2@PANI core-shell nanowire arrays were applied as order-structured cathode catalyst layer. • The novel cathode catalyst structure without Nafion"® ionomer enhance the performance and durability of PEMFC. - Abstract: In this paper, an order-structured cathode catalyst layer consisting of Pt-TiO_2@PANI core-shell nanowire arrays that in situ grown on commercial gas diffusion layer (GDL) are prepared and applied to membrane electrode assembly (MEA) of proton exchange membrane fuel cell (PEMFC). In order to prepare the TiO_2@PANI core-shell nanowire arrays with suitable porosity and prominent conductivity, the morphologies of the TiO_2 nanoarray and electrochemical polymerization process of aniline are schematically investigated. The MEA with order-structured cathode catalyst layer is assembled in the single cell to evaluate the electrochemical performance and durability of PEMFC. As a result, the PEMFC with order-structured cathode catalyst layer shows higher peak power density (773.54 mW cm"−"2) than conventional PEMFC (699.30 mW cm"−"2). Electrochemically active surface area (ECSA) and charge transfer impedance (R_c_t) are measured before and after accelerated degradation test (ADT), and the corresponding experimental results indicate the novel cathode structure exhibits a better stability with respect to conventional cathode. The enhanced electrochemical performance and durability toward PEMFC can be ascribed to the order-structured cathode nanoarray structure with high specific surface area increases the utilization of catalyst and reduces the tortuosity of transport pathways, and the synergistic effect between TiO_2@PANI support and Pt nanoparticles promotes the high efficiency of electrochemical reaction and improves the stability of catalyst. This research provides a facile and controllable method to prepare order-structured

Ferro electricity from magnetic order by neutron measurement

International Nuclear Information System (INIS)

Kenzelmann, M.

2009-01-01

Magnetic insulators with competing exchange interactions can give rise to strong fluctuations and qualitatively new ground states. The proximity of such systems to quantum critical points can lead to strong cross-coupling between magnetic long-range order and the nuclear lattice. Case in point is a new class of multiferroic materials in which the magnetic and ferroelectric order parameters are directly coupled, and a magnetic field can suppress or switch the electric polarization [1]. Our neutron measurements reveal that ferro electricity is induced by magnetic order and emerges only if the magnetic structure creates a polar axis [2-5]. Our measurements provide evidence that commensurate magnetic order can produce ferro electricity with large electric polarization [6]. The spin dynamics and the field-temperature phase diagram of the ordered phases provide evidence that competing ground states are essential for ferro electricity. (author)

Synthesis of anatase nanoparticles with extremely wide solid solution range and ScTiNbO6 with α-PbO2 structure

International Nuclear Information System (INIS)

Hirano, Masanori; Ito, Takaharu

2009-01-01

Anatase-type nanoparticles Sc X Ti 1-2X Nb X O 2 with wide solid solution range (X=0-0.35) were hydrothermally formed at 180 deg. C for 5 h. The lattice parameters a 0 and c 0 , and the optical band gap of anatase gradually and linearly increased with the increase of the content of niobium and scandium from X=0 to 0.35. Their photocatalytic activity and adsorptivity by the measurement of the concentration of methylene blue (MB) that remained in the solution in the dark or under UV-light irradiation were evaluated. The anatase phase existed stably up to 900 deg. C for the samples with X=0.25-0.30 and 750 deg. C for that with X=0.35 during heat treatment in air. The phase with α-PbO 2 structure and the rutile phases coexisted in the samples with X=0.25-0.30 after heated at temperatures above 900-950 deg. C. The α-PbO 2 structure having composition ScTiNbO 6 with possibly some cation order similar to that seen in wolframite existed as almost completely single phase after heat treatment at temperatures 900-1500 deg. C through phase transformation from anatase-type ScTiNbO 6 . - Graphical abstract: Anatase-type Sc X Ti 1-2X Nb X O 2 solid solutions with wide solid solution range (X=0-0.35) were hydrothermally formed as nanoparticles from the precursor solutions of Sc(NO 3 ) 3 , TiOSO 4 , NbCl 5 at 180 deg. C for 5 h using the hydrolysis of urea. Anatase-type ScTiNbO 6 was synthesized under hydrothermal condition. ScTiNbO 6 having α-PbO 2 structure with possibly some cation order similar to that seen in wolframite was formed through phase transformation above 900 deg. C.

Protein domain organisation: adding order.

Science.gov (United States)

Kummerfeld, Sarah K; Teichmann, Sarah A

2009-01-29

reverse orientation in different proteins relative to random graphs with identical degree distributions. While these features were statistically over-represented, they are still fairly rare. Looking in detail at the proteins involved, we found strong functional relationships within each cluster. In addition, the domains tended to be involved in protein-protein interaction and are able to function as independent structural units. A particularly striking example was the human Jak-STAT signalling pathway which makes use of a set of domains in a range of orders and orientations to provide nuanced signaling functionality. This illustrated the importance of functional and structural constraints (or lack thereof) on domain organisation.

Protein domain organisation: adding order

Directory of Open Access Journals (Sweden)

Kummerfeld Sarah K

2009-01-01

degree of clustering and more domain pairs in forward and reverse orientation in different proteins relative to random graphs with identical degree distributions. While these features were statistically over-represented, they are still fairly rare. Looking in detail at the proteins involved, we found strong functional relationships within each cluster. In addition, the domains tended to be involved in protein-protein interaction and are able to function as independent structural units. A particularly striking example was the human Jak-STAT signalling pathway which makes use of a set of domains in a range of orders and orientations to provide nuanced signaling functionality. This illustrated the importance of functional and structural constraints (or lack thereof on domain organisation.

Effect of ordering of PtCu₃ nanoparticle structure on the activity and stability for the oxygen reduction reaction.

Science.gov (United States)

Hodnik, Nejc; Jeyabharathi, Chinnaiah; Meier, Josef C; Kostka, Alexander; Phani, Kanala L; Rečnik, Aleksander; Bele, Marjan; Hočevar, Stanko; Gaberšček, Miran; Mayrhofer, Karl J J

2014-07-21

In this study the performance enhancement effect of structural ordering for the oxygen reduction reaction (ORR) is systematically studied. Two samples of PtCu3 nanoparticles embedded on a graphitic carbon support are carefully prepared with identical initial composition, particle dispersion and size distribution, yet with different degrees of structural ordering. Thus we can eliminate all coinciding effects and unambiguously relate the improved activity of the ORR and more importantly the enhanced stability to the ordered nanostructure. Interestingly, the electrochemically induced morphological changes are common to both ordered and disordered samples. The observed effect could have a groundbreaking impact on the future directions in the rational design of active and stable platinum alloyed ORR catalysts.