Reconstructive structural phase transitions in dense Mg

NASA Astrophysics Data System (ADS)

Yao, Yansun; Klug, Dennis D.

2012-07-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

Reconstructive structural phase transitions in dense Mg.

PubMed

Yao, Yansun; Klug, Dennis D

2012-07-04

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

Metastable phases of silver and gold in hexagonal structure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2004-07-01

Metastable phases of silver and gold in hexagonal close-packed structures are investigated by means of first-principles total-energy calculations. Two different methods are employed to find the equilibrium states: determination of the minima along the hexagonal epitaxial Bain path, and direct determination of minima of the total energy by a new minimum-path procedure. Both metals have two equilibrium states at different values of the hexagonal axial ratio c/a. For both metals, the elastic constants show that the high-c/a states are stable, hence, since the ground states are face-centred cubic, these states represent hexagonal close-packed metastable phases. The elastic constants of the low-c/a states show that they are unstable.

Structure of water clusters on graphene: A classical molecular dynamics approach

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Sasaoka, Kenji; Yamamoto, Takahiro

2018-03-01

The microscopic structure of surface water adsorbed on graphene is elucidated theoretically by classical molecular dynamics simulation. At a low temperature (100 K), the main polygon consisting of hydrogen bonds in single-layered water on graphene is tetragonal, whereas the dominant polygons in double-layered water are tetragonal, pentagonal, and hexagonal. On the other hand, at room temperature, the tetragonal, pentagonal, and hexagonal water clusters are the main structures in both single- and double-layered water.

A Method of Assembling Compact Coherent Fiber-Optic Bundles

NASA Technical Reports Server (NTRS)

Martin, Stefan; Liu, Duncan; Levine, Bruce Martin; Shao, Michael; Wallace, James

2007-01-01

A method of assembling coherent fiber-optic bundles in which all the fibers are packed together as closely as possible is undergoing development. The method is based, straightforwardly, on the established concept of hexagonal close packing; hence, the development efforts are focused on fixtures and techniques for practical implementation of hexagonal close packing of parallel optical fibers.

Nature of Bonding in Bowl-Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location.

PubMed

Li, Rui; You, Xue-Rui; Wang, Kang; Zhai, Hua-Jin

2018-05-04

The bowl-shaped C 6v B 36 cluster with a central hexagon hole is considered an ideal molecular model for low-dimensional boron-based nanosystems. Owing to the electron deficiency of boron, chemical bonding in the B 36 cluster is intriguing, complicated, and has remained elusive despite a couple of papers in the literature. Herein, a bonding analysis is given through canonical molecular orbitals (CMOs) and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations. The concerted computational data establish the idea of concentric double π aromaticity for the B 36 cluster, with inner 6π and outer 18π electron counting, which both conform to the (4n+2) Hückel rule. The updated bonding picture differs from existing knowledge of the system. A refined bonding model is also proposed for coronene, of which the B 36 cluster is an inorganic analogue. It is further shown that concentric double π aromaticity in the B 36 cluster is retained and spatially fixed, irrespective of the migration of the hexagonal hole; the latter process changes the system energetically. The hexagonal hole is a destabilizing factor for σ/π CMOs. The central hexagon hole affects substantially fewer CMOs, thus making the bowl-shaped C 6v B 36 cluster the global minimum. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermal vibrations and polymorphic β → γ transition in cerium

NASA Astrophysics Data System (ADS)

Agafonov, S. S.; Blanter, M. S.; Glazkov, V. P.; Somenkov, V. A.; Shushunov, M. N.

2010-10-01

Method of neutron diffraction was used to determine the temperature dependence of the Debye-Waller factor and the related thermal atomic displacements for two polymorphic modifications of cerium, namely, for β-Ce with a double hexagonal closed-packed (dhcp) structure and for γ-Ce with a face-centered cubic (fcc) structure. It has been shown that the phase transition does not lead to substantial changes in the root-mean-square thermal atomic displacements and that the Debye temperatures of the two modifications are close: 131 K for β-Ce and 127 K for γ-Ce. However, the relative (with respect to the lattice parameters) displacements along the axes change considerably. The transition from the anisotropic hexagonal to the isotropic cubic modification leads, because of a redistribution of thermal atomic displacements along the crystallographic axes, to a decrease in the maximum values of these quantities and to a weakening of their temperature dependence. It has also been shown that a change in the thermal atomic vibrations and in the vibrational contribution to the entropy of the polymorphic transformations is connected with the sign of the volume effect of the transformation (stronger upon a positive effect and weaker, upon a negative one). The reasons for this behavior are discussed.

Nb-H system at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Liu, Guangtao; Besedin, Stanislav; Irodova, Alla; Liu, Hanyu; Gao, Guoying; Eremets, Mikhail; Wang, Xin; Ma, Yanming

2017-03-01

We studied the Nb-H system over extended pressure and temperature ranges to establish the highest level of hydrogen abundance we could achieve from the resulting alloy. We probed the Nb-H system with laser heating and x-ray diffraction complemented by numerical density functional theory-based simulations. New quenched double hexagonal close-packed (hcp) Nb H2.5 appears under 46 GPa, and above 56 GPa cubic Nb H3 is formed as theoretically predicted. Nb atoms are arranged in close-packed lattices which are martensitically transformed in the sequence: face-centered cubic (fcc) → hcp → double hcp (dhcp) → distorted body-centered cubic (bcc) as pressure increases. The appearance of fcc Nb H2.5 -3 and dhcp Nb H2.5 cannot be understood in terms of enthalpic stability, but can be rationalized when finite temperatures are taken into account. The structural and compressional behavior of Nb Hx >2 is similar to that of NbH. Nevertheless, a direct H-H interaction emerges with hydrogen concentration increases, which manifests itself via a reduction in the lattice expansion induced by hydrogen dissolution.

Interlocking egg-crate type grid assembly

DOEpatents

Kast, Steven J.

1987-01-01

Disclosed is an interlocking egg-crate hexagonal grid for supporting a nuclear fuel pin in a hexagonal array. The grid is formed from strips bent at an angle of about 120.degree. at each vertex. Over some faces of each hexagonal cell the strips are coplanar but are arranged, by stacking and interlocking, to avoid any double thickness of metal in that plane. Springs and dimples are formed in the faces of each cell to hold the fuel pin substantially centered.

Interlocking egg-crate type grid assembly

DOEpatents

Kast, S.J.

1985-03-15

Disclosed is an interlocking egg-crate hexagonal grid for supporting a nuclear fuel pin in a hexagonal array. The grid is formed from strips bent at an angle of about 120/sup 0/ at each vertex. Over some faces of each hexagonal cell the strips are coplanar but are arranged, by stacking interlocking, to avoid any double thickness of metal in that plane. Springs and dimples are formed in the faces of each cell to hold the fuel pin substantially centered.

Wetting behavior on hexagonally close-packed polystyrene bead arrays with different topographies.

PubMed

Park, Yi-Seul; Yoon, Seo Young; Lee, Jin Seok

2016-01-21

Herein, we investigated the wetting behavior of hexagonally close-packed polystyrene bead arrays with different bead diameters and surface flatness. The contact angle was found to be influenced by the surface roughness as well as the contact area of the polystyrene bead array with a water droplet.

A fast, parallel algorithm for distant-dependent calculation of crystal properties

NASA Astrophysics Data System (ADS)

Stein, Matthew

2017-12-01

A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice constants up to 32 significant figures for 4 ≤ p ≤ 30 in the simple cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. In most cases, the known precision of these constants is more than doubled, and in some cases, corrected from previously published figures. The tools and strategies to make this computation possible are detailed along with application to other potentials, including those that model defects.

Formation of hexagonal and cubic ice during low-temperature growth

PubMed Central

Thürmer, Konrad; Nie, Shu

2013-01-01

From our daily life we are familiar with hexagonal ice, but at very low temperature ice can exist in a different structure––that of cubic ice. Seeking to unravel the enigmatic relationship between these two low-pressure phases, we examined their formation on a Pt(111) substrate at low temperatures with scanning tunneling microscopy and atomic force microscopy. After completion of the one-molecule-thick wetting layer, 3D clusters of hexagonal ice grow via layer nucleation. The coalescence of these clusters creates a rich scenario of domain-boundary and screw-dislocation formation. We discovered that during subsequent growth, domain boundaries are replaced by growth spirals around screw dislocations, and that the nature of these spirals determines whether ice adopts the cubic or the hexagonal structure. Initially, most of these spirals are single, i.e., they host a screw dislocation with a Burgers vector connecting neighboring molecular planes, and produce cubic ice. Films thicker than ∼20 nm, however, are dominated by double spirals. Their abundance is surprising because they require a Burgers vector spanning two molecular-layer spacings, distorting the crystal lattice to a larger extent. We propose that these double spirals grow at the expense of the initially more common single spirals for an energetic reason: they produce hexagonal ice. PMID:23818592

Multilayer DNA origami packed on hexagonal and hybrid lattices.

PubMed

Ke, Yonggang; Voigt, Niels V; Gothelf, Kurt V; Shih, William M

2012-01-25

"Scaffolded DNA origami" has been proven to be a powerful and efficient approach to construct two-dimensional or three-dimensional objects with great complexity. Multilayer DNA origami has been demonstrated with helices packing along either honeycomb-lattice geometry or square-lattice geometry. Here we report successful folding of multilayer DNA origami with helices arranged on a close-packed hexagonal lattice. This arrangement yields a higher density of helical packing and therefore higher resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology. © 2011 American Chemical Society

Multiple nonlinear Bragg diffraction of femtosecond laser pulses in a {\\chi^{(2)}} photonic lattice with hexagonal domains

NASA Astrophysics Data System (ADS)

Vyunishev, A. M.; Arkhipkin, V. G.; Baturin, I. S.; Akhmatkhanov, A. R.; Shur, V. Ya; Chirkin, A. S.

2018-04-01

The frequency doubling of femtosecond laser pulses in a two-dimensional (2D) rectangular nonlinear photonic lattice with hexagonal domains is studied experimentally and theoretically. The broad fundamental spectrum enables frequency conversion under nonlinear Bragg diffraction for a series of transverse orders at a fixed longitudinal quasi-phase-matching order. The consistent nonstationary theory of the frequency doubling of femtosecond laser pulses is developed using the representation based on the reciprocal lattice of the structure. The calculated spatial distribution of the second-harmonic spectral intensity agrees well with the experimental data. The condition for multiple nonlinear Bragg diffraction in a 2D nonlinear photonic lattice is offered. The hexagonal shape of the domains contributes to multibeam second harmonic excitation. The maximum conversion efficiency for a series of transverse orders in the range 0.01%-0.03% is obtained.

Inverse hexagonal and cubic micellar lyotropic liquid crystalline phase behaviour of novel double chain sugar-based amphiphiles.

PubMed

Feast, George C; Lepitre, Thomas; Tran, Nhiem; Conn, Charlotte E; Hutt, Oliver E; Mulet, Xavier; Drummond, Calum J; Savage, G Paul

2017-03-01

The lyotropic phase behaviour of a library of sugar-based amphiphiles was investigated using high-throughput small-angle X-ray scattering (SAXS). Double unsaturated-chain monosaccharide amphiphiles formed inverse hexagonal and cubic micellar (Fd3m) lyotropic phases under excess water conditions. A galactose-oleyl amphiphile from the library was subsequently formulated into hexosome nanoparticles, which have potential uses as drug delivery vehicles. The nanoparticles were shown to be stable at elevated temperatures and non-cytotoxic up to at least 200μgmL -1 . Crown Copyright © 2016. Published by Elsevier B.V. All rights reserved.

Vertical transport in graphene-hexagonal boron nitride heterostructure devices

PubMed Central

Bruzzone, Samantha; Logoteta, Demetrio; Fiori, Gianluca; Iannaccone, Giuseppe

2015-01-01

Research in graphene-based electronics is recently focusing on devices based on vertical heterostructures of two-dimensional materials. Here we use density functional theory and multiscale simulations to investigate the tunneling properties of single- and double-barrier structures with graphene and few-layer hexagonal boron nitride (h-BN) or hexagonal boron carbon nitride (h-BC2N). We find that tunneling through a single barrier exhibit a weak dependence on energy. We also show that in double barriers separated by a graphene layer we do not observe resonant tunneling, but a significant increase of the tunneling probability with respect to a single barrier of thickness equal to the sum of the two barriers. This is due to the fact that the graphene layer acts as an effective phase randomizer, suppressing resonant tunneling and effectively letting a double-barrier structure behave as two single-barriers in series. Finally, we use multiscale simulations to reproduce a current-voltage characteristics resembling that of a resonant tunneling diode, that has been experimentally observed in single barrier structure. The peak current is obtained when there is perfect matching between the densities of states of the cathode and anode graphene regions. PMID:26415656

Magnetic and electrical properties of dhcp NpPd3 and (U1-xNpx)Pd3

NASA Astrophysics Data System (ADS)

Walker, H. C.; McEwen, K. A.; Boulet, P.; Colineau, E.; Griveau, J.-C.; Rebizant, J.; Wastin, F.

2007-11-01

We have made an extensive study of the magnetic and electrical properties of double-hexagonal close-packed NpPd3 and a range of (U1-xNpx)Pd3 compounds with x=0.01 , 0.02, 0.05, and 0.50 using magnetization, magnetic susceptibility, electrical resistivity, and heat capacity measurements on polycrystalline samples, performed in the temperature range 2-300K and in magnetic fields up to 9T . Two transitions are observed in NpPd3 at T=10 and 30K . Dilute Np samples (x⩽0.05) exhibit quadrupolar transitions, with the transition temperatures reduced from those of pure UPd3 .

Magnetic susceptibility of DHCP NpPd3

NASA Astrophysics Data System (ADS)

Walker, H. C.; McEwen, K. A.; Boulet, P.; Colineau, E.; Wastin, F.

2005-04-01

We have measured the magnetic susceptibility and magnetisation of the double-hexagonal close-packed (DHCP) phase of NpPd3 from T=2-300 K in magnetic fields up to 7 T. Our results clearly indicate the presence of two phase transitions in this compound, at 10 and 30 K. At higher temperatures, the susceptibility exhibits Curie-Weiss behaviour, with an effective moment of 2.8 μB/Np atom. This result implies that the Np ions are trivalent, with a 5f4 electronic configuration. Below the 30 K transition, the magnetisation of NpPd3 displays hysteresis in fields below 0.1 T with a residual ferromagnetic moment of the order of 0.06 μB/Np atom.

Evaluation of handle design characteristics in a maximum screwdriving torque task.

PubMed

Kong, Y-K; Lowe, B D; Lee, S-J; Krieg, E F

2007-09-01

The purpose of this study was to evaluate the effects of screwdriver handle shape, surface material and workpiece orientation on torque performance, finger force distribution and muscle activity in a maximum screwdriving torque task. Twelve male subjects performed maximum screw-tightening exertions using screwdriver handles with three longitudinal shapes (circular, hexagonal and triangular), four lateral shapes (cylindrical, double frustum, cone and reversed double frustum) and two surfaces (rubber and plastic). The average finger force contributions to the total hand force were 28.1%, 39.3%, 26.5% and 6.2%, in order from index to little fingers; the average phalangeal segment force contributions were 47.3%, 14.0%, 20.5% and 18.1% for distal, middle, proximal and metacarpal phalanges, respectively. The plastic surface handles were associated with 15% less torque output (4.86 Nm) than the rubber coated handles (5.73 Nm). In general, the vertical workpiece orientation was associated with higher torque output (5.9 Nm) than the horizontal orientation (4.69 Nm). Analysis of handle shapes indicates that screwdrivers designed with a circular or hexagonal cross-sectional shape result in greater torque outputs (5.49 Nm, 5.57 Nm), with less total finger force (95 N, 105 N). In terms of lateral shape, reversed double frustum handles were associated with less torque output (5.23 Nm) than the double frustum (5.44 Nm) and cone (5.37 Nm) handles. Screwdriver handles designed with combinations of circular or hexagonal cross-sectional shapes with double frustum and cone lateral shapes were optimal in this study.

Defect chaos of oscillating hexagons in rotating convection

PubMed

Echebarria; Riecke

2000-05-22

Using coupled Ginzburg-Landau equations, the dynamics of hexagonal patterns with broken chiral symmetry are investigated, as they appear in rotating non-Boussinesq or surface-tension-driven convection. We find that close to the secondary Hopf bifurcation to oscillating hexagons the dynamics are well described by a single complex Ginzburg-Landau equation (CGLE) coupled to the phases of the hexagonal pattern. At the band center these equations reduce to the usual CGLE and the system exhibits defect chaos. Away from the band center a transition to a frozen vortex state is found.

Electrical resistivity of La

DOE Office of Scientific and Technical Information (OSTI.GOV)

Legvold, S.; Burgardt, P.; Beaudry, B.J.

1977-09-15

The electrical resistivity of high-purity double hexagonal-close-packed (dhcp) ..cap alpha..-La from 5 to 300 K is reported. Measurements were made on small-grained samples prepared by heat treatment of cold-worked lanthanum. Measurements were also made on samples cut in different directions from an ingot slowly cooled from the molten state. The room-temperature results were all within 2% of the mean value. Chemically pure ..beta..-La (fcc) cannot be retained at room temperature, hence, measurements were made on an fcc sample of La containing 0.2-at. % Gd and approx. 0.8-at. % total interstitial nonmetallic impurities. The cubic form has almost the same typemore » of temperature dependence as the dhcp form, but has a 10% lower magnitude.« less

Characterization of the secondary flow in hexagonal ducts

NASA Astrophysics Data System (ADS)

Marin, O.; Vinuesa, R.; Obabko, A. V.; Schlatter, P.

2016-12-01

In this work we report the results of DNSs and LESs of the turbulent flow through hexagonal ducts at friction Reynolds numbers based on centerplane wall shear and duct half-height Reτ,c ≃ 180, 360, and 550. The evolution of the Fanning friction factor f with Re is in very good agreement with experimental measurements. A significant disagreement between the DNS and previous RANS simulations was found in the prediction of the in-plane velocity, and is explained through the inability of the RANS model to properly reproduce the secondary flow present in the hexagon. The kinetic energy of the secondary flow integrated over the cross-sectional area yz decreases with Re in the hexagon, whereas it remains constant with Re in square ducts at comparable Reynolds numbers. Close connection between the values of Reynolds stress u w ¯ on the horizontal wall close to the corner and the interaction of bursting events between the horizontal and inclined walls is found. This interaction leads to the formation of the secondary flow, and is less frequent in the hexagon as Re increases due to the 120∘ aperture of its vertex, whereas in the square duct the 90∘ corner leads to the same level of interaction with increasing Re. Analysis of turbulence statistics at the centerplane and the azimuthal variance of the mean flow and the fluctuations shows a close connection between hexagonal ducts and pipe flows, since the hexagon exhibits near-axisymmetric conditions up to a distance of around 0.15DH measured from its center. Spanwise distributions of wall-shear stress show that in square ducts the 90∘ corner sets the location of a high-speed streak at a distance zv+≃50 from it, whereas in hexagons the 120∘ aperture leads to a shorter distance of zv+≃38 . At these locations the root mean square of the wall-shear stresses exhibits an inflection point, which further shows the connections between the near-wall structures and the large-scale motions in the outer flow.

Characterization of the secondary flow in hexagonal ducts

DOE PAGES

Marin, O.; Vinuesa, R.; Obabko, A. V.; ...

2016-12-06

In this work we report the results of DNSs and LESs of the turbulent flow through hexagonal ducts at friction Reynolds numbers based on centerplane wall shear and duct half-height Re τ,c ≃ 180, 360, and 550. The evolution of the Fanning friction factor f with Re is in very good agreement with experimental measurements. A significant disagreement between the DNS and previous RANS simulations was found in the prediction of the in-plane velocity, and is explained through the inability of the RANS model to properly reproduce the secondary flow present in the hexagon. The kinetic energy of the secondarymore » flow integrated over the cross-sectional area < K > yz decreases with Re in the hexagon, whereas it remains constant with Re in square ducts at comparable Reynolds numbers. Close connection between the values of Reynolds stress uw¯ on the horizontal wall close to the corner and the interaction of bursting events between the horizontal and inclined walls is found. This interaction leads to the formation of the secondary flow, and is less frequent in the hexagon as Re increases due to the 120° aperture of its vertex, whereas in the square duct the 90° corner leads to the same level of interaction with increasing Re. Analysis of turbulence statistics at the centerplane and the azimuthal variance of the mean flow and the fluctuations shows a close connection between hexagonal ducts and pipe flows, since the hexagon exhibits near-axisymmetric conditions up to a distance of around 0.15 DH measured from its center. Spanwise distributions of wall-shear stress show that in square ducts the 90° corner sets the location of a high-speed streak at a distance z + v≃50 from it, whereas in hexagons the 120° aperture leads to a shorter distance of z + v≃38. Finally, at these locations the root mean square of the wall-shear stresses exhibits an inflection point, which further shows the connections between the near-wall structures and the large-scale motions in the outer flow.« less

Superconductivity of lanthanum revisited: enhanced critical temperature in the clean limit.

PubMed

Löptien, P; Zhou, L; Khajetoorians, A A; Wiebe, J; Wiesendanger, R

2014-10-22

The thickness dependence of the superconducting energy gap ΔLa of double hexagonally close packed (dhcp) lanthanum islands grown on W(110) is studied by scanning tunneling spectroscopy, from the bulk to the thin-film limit. Superconductivity is suppressed by the boundary conditions for the superconducting wavefunction on the surface and W/La interface, leading to a linear decrease of the critical temperature Tc as a function of the inverse film thickness. For the thick, bulk-like films, ΔLa and Tc are 40% larger compared to the literature values of dhcp La as measured by other techniques. This finding is reconciled by examining the effects of surface contamination as probed by modifications of the surface state, suggesting that the large Tc originates in the superior purity of the samples investigated here.

High-temperature fcc phase of Pr:  Negative thermal expansion and intermediate valence state

NASA Astrophysics Data System (ADS)

Kuznetsov, A. Yu.; Dmitriev, V. P.; Bandilet, O. I.; Weber, H.-P.

2003-08-01

A high-temperature angle-dispersive synchrotron radiation diffraction study has revealed the double hexagonal-close-packed-to-face-centered-cubic (dhcp-to-fcc) transformation in the Pr metal occurring martensitically between 575 and 1035 K. The high-temperature fcc phase shows a negative thermal expansion in the range 600 800 K, attributed to the 4f-electron delocalization. A phenomenological theory is developed, which explains consistently the observed effect in terms of the mean valence variation of the metal as a function of temperature; it also predicts the existence of an isostructural phase transition and of a critical end point of a gas-liquid type in compressed Pr. The analysis of published data on P-T variation of conductivity of Pr supports this prediction.

Lattice dynamics of the rare-earth element samarium

NASA Astrophysics Data System (ADS)

Bauder, Olga; Piekarz, Przemysław; Barla, Alessandro; Sergueev, Ilya; Rüffer, Rudolf; ŁaŻewski, Jan; Baumbach, Tilo; Parlinski, Krzysztof; Stankov, Svetoslav

2013-12-01

The lattice dynamics of samarium is determined by in situ low-temperature nuclear inelastic scattering on a single crystalline (0001)Sm film, a polycrystalline Sm foil, and by first-principles theory. The ab initio calculated phonon dispersion relations and phonon density of states for the Sm-type structure and the double hexagonal-close-packed (dhcp) lattice, characteristic for light lanthanides, are compared. The dhcp unit cell, which is a factor of 2.24 smaller in height, exhibits more pronounced vibrational anisotropy in comparison to the Sm-type structure. The analysis reveals a minor influence of the spin-orbit coupling in the Sm atom on the lattice dynamics. A broadening of the longitudinal peak, not found in the calculations, suggests the influence of electron correlations on lattice dynamics in metallic samarium.

Superconductivity of lanthanum revisited: enhanced critical temperature in the clean limit

NASA Astrophysics Data System (ADS)

Löptien, P.; Zhou, L.; Khajetoorians, A. A.; Wiebe, J.; Wiesendanger, R.

2014-10-01

The thickness dependence of the superconducting energy gap ΔLa of double hexagonally close packed (dhcp) lanthanum islands grown on W(110) is studied by scanning tunneling spectroscopy, from the bulk to the thin-film limit. Superconductivity is suppressed by the boundary conditions for the superconducting wavefunction on the surface and W/La interface, leading to a linear decrease of the critical temperature Tc as a function of the inverse film thickness. For the thick, bulk-like films, ΔLa and Tc are 40% larger compared to the literature values of dhcp La as measured by other techniques. This finding is reconciled by examining the effects of surface contamination as probed by modifications of the surface state, suggesting that the large Tc originates in the superior purity of the samples investigated here.

Adsorption and dissociation of molecular hydrogen on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Ray, A. K.

2009-01-01

Hydrogen molecule adsorption on the (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method (FP-L/APW+lo). Weak molecular hydrogen adsorptions were observed. Adsorption energies were optimized with respect to the distance of the adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Adsorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The most stable configuration corresponds to a horizontal adsorption with the molecular approach being perpendicular to a lattice vector. The surface coverage is equivalent to one-fourth of a monolayer (ML), with the adsorption energies at the NSOC and SOC theoretical levels being 0.0997 eV and 0.1022 eV, respectively. The respective distance of the hydrogen molecule from the surface and hydrogen-hydrogen distance was found to be 2.645 Å and 0.789 Å, respectively. The work functions decreased and the net magnetic moments remained almost unchanged in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The adsorbate-substrate interactions have been analyzed in detail using the partial charges inside the muffin-tin spheres, difference charge density distributions, and the local density of states. The effects of adsorption on the Am 5f electron localization-delocalization characteristics have been discussed. Reaction barrier for the dissociation of hydrogen molecule has been presented.

High pressure phase transitions in the rare earth metal erbium to 151 GPa.

PubMed

Samudrala, Gopi K; Thomas, Sarah A; Montgomery, Jeffrey M; Vohra, Yogesh K

2011-08-10

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence hcp → Sm type → dhcp → distorted fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

High pressure phase transitions in the rare earth metal erbium to 151 GPa

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Thomas, Sarah A.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2011-08-01

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence {hcp} \\to {Sm}~ {type} \\to {dhcp} \\to {distorted} fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

An ab initio study of the adsorption and dissociation of molecular oxygen on the (0 0 0 1) surface of double hexagonal close-packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik P.; Atta-Fynn, Raymond; Ray, Asok K.

2008-12-01

In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of molecular adsorption on the double hexagonal close-packed (dhcp) americium (Am) (0 0 0 1) surface. Specifically, molecular oxygen adsorption on the (0 0 0 1) surface of dhcp Am has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. Chemisorption energies were optimized with respect to the distance of adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Chemisorption energies were computed at the scalar-relativistic-no-spin-orbit-coupling (SR-NSOC) and at the fully relativistic-with-spin-orbit-coupling (FR-SOC) levels of theory. The most stable configuration corresponds to a horizontal approach molecular dissociation with the oxygen atoms occupying neighboring h3 sites, with chemisorption energies at the NSOC and SOC theoretical levels being 9.395 and 9.886 eV, respectively. The corresponding distances of the oxygen molecule from the surface and oxygen-oxygen distance were found to be 0.953 and 3.731 Å, respectively. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than those with NSOC in the 0.089-0.493 eV range. The work functions and net magnetic moments, respectively, increased and decreased in all cases compared to corresponding quantities of the bare dhcp-Am (0 0 0 1) surface. Adsorbate-substrate interactions have been analyzed in detail using partial charges inside muffin-tin spheres, difference charge density distributions, and the local density of states. The effects, if any, of chemisorption on Am5f electron localization-delocalization characteristics in the vicinity of the Fermi level are also discussed.

Incommensurate growth of Co thin film on close-packed Ag(111) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barman, Sukanta, E-mail: sukanta.ac@gmail.com; Menon, Krishna Kumar S. R., E-mail: krishna.menon@saha.ac.in

2016-05-06

Growth of ultrathin Co layers on close-packed Ag(111)were investigated by means of Low Energy Electron Diffraction (LEED), X-ray Photoelectron Spectroscopy (XPS) and Angle-resolved Photoemission Spectroscopy(ARPES) techniques. The close-packed hexagonal face of Co(0001), exhibits a lattice misfit about 13% with Ag(111) surface which manipulates the growth to be incommensurate up to a certain thickness. The strain field causes aperiodic height undulation in the sub-angstrom regime of the film which was confirmed by p(1 × 1) LEED pattern along with a 6-fold moiré reconstruction pattern in the lower film thickness (up to ∼2ML). The evolution of the LEED pattern was studied withmore » increasing film coverage. Lattice strain was measured with respect to the relative positions of these double spots as a functionof film thickness. Almost a constant strain (∼13%) in the full range of film thickness explains the moiré pattern formation in order to stabilize the incommensurate growth. For higher film coverages, an epitaxial well-ordered commensurate growth was observed. Core level and valance band electronic structures of these films were studied by XPS and ARPES techniques.« less

Adsorption and Dissociation of Molecular Hydrogen on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Hydrogen molecule adsorption on the (0001) surface of double hexagonal closed packed americium has been studied in detail within the framework of density functional theory. Weak molecular hydrogen adsorptions were observed. The most stable configuration corresponded to a Hor2 approach molecular adsorption at the one-fold top site where the molecule's approach is perpendicular to a lattice vector. Adsorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the hydrogen molecule will be discussed. Reaction barrier for the dissociation of hydrogen molecule will be presented. The implications of adsorption on Am 5f electron localization-delocalization will be summarized.

Adsorption and Dissociation of Water on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal closed packed americium. Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated configuration exhibits the strongest binding with the surface followed by partially dissociated species, with all molecular H2O configurations showing weak physisorption. The change in work functions and net magnetic moments before and after adsorption will be presented for all the cases studied. The adsorbate-substrate interactions will be elaborated using the difference charge density distributions and the local density of states. The effects of adsorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level will be discussed.

Use of Pom Pons to Illustrate Cubic Crystal Structures.

ERIC Educational Resources Information Center

Cady, Susan G.

1997-01-01

Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

Electronic properties of hexagonal gallium phosphide: A DFT investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

NASA Astrophysics Data System (ADS)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

DOE PAGES

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; ...

2017-05-25

High pressure x-ray diffraction measurements reveal that the face-centered cubic (fcc) high-entropy alloy CrMnFeCoNi transforms martensitically to a hexagonal close-packed (hcp) phase at ~14 GPa. We attribute this to suppression of the local magnetic moments, destabilizing the fcc phase. Similar to fcc-to-hcp transformations in Al and the noble gases, this transformation is sluggish, occurring over a range of >40 GPa. But, the behavior of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures.

Fabrication of non-hexagonal close packed colloidal array on a substrate by transfer

NASA Astrophysics Data System (ADS)

Banik, Meneka; Mukherjee, Rabibrata

Self-organized colloidal arrays find application in fabrication of solar cells with advanced light management strategies. We report a simple spincoating based approach for fabricating two dimensional colloidal crystals with hexagonal and non-hexagonal close packed assembly on flat and nanopatterned substrates. The non-HCP arrays were fabricated by spin coating the particles onto soft lithographically fabricated substrates. The substrate patterns impose directionality to the particles by confining them within the grooves. We have developed a technique by which the HCP and non-HCP arrays can be transferred to any surface. For this purpose the colloidal arrays were fabricated on a UV degradable PMMA layer, resulting in transfer of the particles on UV exposure. This allows the colloidal structures to be transported across substrates irrespective of their surface energy, wettability or morphology. Since the particles are transferred without exposing it to any kind of chemical or thermal environment, it can be utilized for placing particles on top of thin film solar cells for improving their absorption efficiency.

Phase relations of Fe Ni alloys at high pressure and temperature

NASA Astrophysics Data System (ADS)

Mao, Wendy L.; Campbell, Andrew J.; Heinz, Dion L.; Shen, Guoyin

2006-04-01

Using a diamond anvil cell and double-sided laser-heating coupled with synchrotron X-ray diffraction, we determined phase relations for three compositions of Fe-rich FeNi alloys in situ at high pressure and high temperature. We studied Fe with 5, 15, and 20 wt.% Ni to 55, 62, and 72 GPa, respectively, at temperatures up to ˜3000 K. Ni stabilizes the face-centered cubic phase to lower temperatures and higher pressure, and this effect increases with increasing pressure. Extrapolation of our experimental results for Fe with 15 wt.% Ni suggests that the stable phase at inner core conditions is hexagonal close packed, although if the temperature at the inner core boundary is higher than ˜6400 K, a two phase outer region may also exist. Comparison to previous laser-heated diamond anvil cell studies demonstrates the importance of kinetics even at high temperatures.

Colour-dressed hexagon tessellations for correlation functions and non-planar corrections

NASA Astrophysics Data System (ADS)

Eden, Burkhard; Jiang, Yunfeng; le Plat, Dennis; Sfondrini, Alessandro

2018-02-01

We continue the study of four-point correlation functions by the hexagon tessellation approach initiated in [38] and [39]. We consider planar tree-level correlation functions in N=4 supersymmetric Yang-Mills theory involving two non-protected operators. We find that, in order to reproduce the field theory result, it is necessary to include SU( N) colour factors in the hexagon formalism; moreover, we find that the hexagon approach as it stands is naturally tailored to the single-trace part of correlation functions, and does not account for multi-trace admixtures. We discuss how to compute correlators involving double-trace operators, as well as more general 1 /N effects; in particular we compute the whole next-to-leading order in the large- N expansion of tree-level BMN two-point functions by tessellating a torus with punctures. Finally, we turn to the issue of "wrapping", Lüscher-like corrections. We show that SU( N) colour-dressing reproduces an earlier empirical rule for incorporating single-magnon wrapping, and we provide a direct interpretation of such wrapping processes in terms of N=2 supersymmetric Feynman diagrams.

Influence of the height of the external hexagon and surface treatment on fatigue life of commercially pure titanium dental implants.

PubMed

Gil, Francisco Javier; Aparicio, Conrado; Manero, Jose M; Padros, Alejandro

2009-01-01

This study evaluated the effect of external hexagon height and commonly applied surface treatments on the fatigue life of titanium dental implants. Electropolished commercially pure titanium dental implants (seven implants per group) with three different external hexagon heights (0.6, 1.2, and 1.8 mm) and implants with the highest external hexagon height (1.8 mm) and different surface treatments (electropolishing, grit blasting with aluminium oxide, and acid etching with sulfuric acid) were tested to evaluate their mechanical fatigue life. To do so, 10-Hz triangular flexural load cycles were applied at 37 degrees C in artificial saliva, and the number of load cycles until implant fracture was determined. Tolerances of the hexagon/abutment fit and implant surface roughness were analyzed by scanning electron microscopy and light interferometry. Transmission electron microscopy and electron diffraction analyses of titanium hydrides were performed. First, the fatigue life of implants with the highest hexagon (8,683 +/- 978 load cycles) was more than double that of the implants with the shortest hexagons (3,654 +/- 789 load cycles) (P < .02). Second, the grit-blasted implants had the longest fatigue life of the tested materials (21,393 +/- 2,356 load cycles), which was significantly greater than that of the other surfaces (P < .001). The compressive surface residual stresses induced when blasting titanium are responsible for this superior mechanical response. Third, precipitation of titanium hydrides in grain boundaries of titanium caused by hydrogen adsorption from the acid solution deteriorates the fatigue life of acid-etched titanium dental implants. These implants had the shortest fatigue life (P < .05). The fatigue life of threaded root-form dental implants varies with the height of the external hexagon and/or the surface treatment of the implant. An external hexagon height of 1.8 mm and/or a blasting treatment appear to significantly increase fatigue life of dental implants.

Synthesis and characterization of the pseudo-hexagonal hollandites ALi{sub 2}Ru{sub 6}O{sub 12} (A=Na, K)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Foo, M.L.; He, T.; Huang, Q.

The crystal structures, synthesis and physical properties of ruthenium hollandites ALi{sub 2}Ru{sub 6}O{sub 12} (A=Na, K) with a new pseudo-hexagonal structure type are described. Analogous to tetragonal hollandites, the framework is made of MO{sub 6} octahedra in double chains that share corner oxygens with each other to create interstitial tunnels. The tunnels are either hexagonal or triangular in cross-section. Magnetic susceptibilities, low temperature specific heat, and electrical resistivities are reported. The data indicate that these materials are normal, low density of states metals. This new structure type can be extended from A=Group I to A=Group II ions with the synthesismore » of CaLi{sub 2}Ru{sub 6}O{sub 12} and SrLi{sub 2}Ru{sub 6}O{sub 12}.« less

High-entropy alloys in hexagonal close-packed structure

DOE PAGES

Gao, Michael C.; Zhang, B.; Guo, S. M.; ...

2015-08-28

The microstructures and properties of high-entropy alloys (HEAs) based on the face-centered cubic and body-centered cubic structures have been studied extensively in the literature, but reports on HEAs in the hexagonal close-packed (HCP) structure are very limited. Using an efficient strategy in combining phase diagram inspection, CALPHAD modeling, and ab initio molecular dynamics simulations, a variety of new compositions are suggested that may hold great potentials in forming single-phase HCP HEAs that comprise rare earth elements and transition metals, respectively. Lastly, experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Pump absorption in coiled and twisted double-clad hexagonal fiber: effect of launching conditions and core location

NASA Astrophysics Data System (ADS)

Dalidet, Romain; Peterka, Pavel; Doya, Valérie; Aubrecht, Jan; Koška, Pavel

2018-02-01

Ever extending applications of fiber lasers require energy efficient, high-power, small footprint and reliable fiber lasers and laser wavelength versatility. To meet these demands, next generation of active fibers for high-power fiber lasers is coming out that will eventually offer tailored spectroscopic properties, high robustness and reduced cooling requirements and improved efficiency through tailored pump absorption. We report on numerical modelling of the efficiency of the pump absorption in double clad active fibers with hexagonal shape of the inner cladding cross section and rare-earth-doped core. We analyze both the effect of different radii of the spool on which the fiber is coiled and different fiber twisting rates. Two different launching conditions were investigated: the Gaussian input pump beam and a speckle pattern that mimics the output of the pump laser diode pigtail. We have found that by asymmetric position of the rare-earth-doped core we can significantly improve the pump absorption.

Inter-layer potential for hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Leven, Itai; Azuri, Ido; Kronik, Leeor; Hod, Oded

2014-03-01

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture well the binding and lateral sliding energies of planar h-BN based dimer systems as well as the interlayer telescoping and rotation of double walled boron-nitride nanotubes of different crystallographic orientations. The new potential thus allows for the accurate and efficient modeling and simulation of large-scale h-BN based layered structures.

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Epitaxial hexagonal materials on IBAD-textured substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matias, Vladimir; Yung, Christopher

2017-08-15

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111> oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substratesmore » to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer.« less

Tropomodulin1 is required for membrane skeleton organization and hexagonal geometry of fiber cells in the mouse lens

PubMed Central

Nowak, Roberta B.; Fischer, Robert S.; Zoltoski, Rebecca K.; Kuszak, Jerome R.

2009-01-01

Hexagonal packing geometry is a hallmark of close-packed epithelial cells in metazoans. Here, we used fiber cells of the vertebrate eye lens as a model system to determine how the membrane skeleton controls hexagonal packing of post-mitotic cells. The membrane skeleton consists of spectrin tetramers linked to actin filaments (F-actin), which are capped by tropomodulin1 (Tmod1) and stabilized by tropomyosin (TM). In mouse lenses lacking Tmod1, initial fiber cell morphogenesis is normal, but fiber cell hexagonal shapes and packing geometry are not maintained as fiber cells mature. Absence of Tmod1 leads to decreased γTM levels, loss of F-actin from membranes, and disrupted distribution of β2-spectrin along fiber cell membranes. Regular interlocking membrane protrusions on fiber cells are replaced by irregularly spaced and misshapen protrusions. We conclude that Tmod1 and γTM regulation of F-actin stability on fiber cell membranes is critical for the long-range connectivity of the spectrin–actin network, which functions to maintain regular fiber cell hexagonal morphology and packing geometry. PMID:19752024

The shock and spall response of three industrially important hexagonal close-packed metals: magnesium, titanium and zirconium.

PubMed

Hazell, P J; Appleby-Thomas, G J; Wielewski, E; Escobedo, J P

2014-08-28

Magnesium, titanium and zirconium and their alloys are extensively used in industrial and military applications where they would be subjected to extreme environments of high stress and strain-rate loading. Their hexagonal close-packed (HCP) crystal lattice structures present interesting challenges for optimizing their mechanical response under such loading conditions. In this paper, we review how these materials respond to shock loading via plate-impact experiments. We also discuss the relationship between a heterogeneous and anisotropic microstructure, typical of HCP materials, and the directional dependency of the elastic limit and, in some cases, the strength prior to failure. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Pivoting-Head Wrench

NASA Technical Reports Server (NTRS)

Bradley, Glen L.

1993-01-01

Wrench ends pivot so it can be used to loosen or tighten nuts or bolts in confined spaces. One end equipped with open-end socket; other end, with double-hexagon socket. Heads pivot on pins. Pins fit tightly so heads do not flop; friction on pins sufficient to hold heads in positions until rotated intentionally.

A polygonal double-layer coil design for high-efficiency wireless power transfer

NASA Astrophysics Data System (ADS)

Mao, Shitong; Wang, Hao; Mao, Zhi-Hong; Sun, Mingui

2018-05-01

In this work, we present a novel coil structure for the design of Wireless Power Transfer (WPT) systems via magnetic resonant coupling. The new coil consists of two layers of flat polygonal windings in square, pentagonal and hexagonal shapes. The double-layer coil can be conveniently fabricated using the print circuit broad (PCB) technology. In our design, we include an angle between the two layers which can be adjusted to change the area of inter-layer overlap. This unique structure is thoroughly investigated with respect to the quality factor Q and the power transfer efficiency (PTE) using the finite element method (FEM). An equivalent circuit is derived and used to explain the properties of the angularly shifted double-layer coil theoretically. Comparative experiments are conducted from which the performance of the new coil is evaluated quantitatively. Our results have shown that an increased shift angle improves the Q-factor, and the optimal PTE is achieved when the angle reaches the maximum. When compared to the pentagonal and hexagonal coils, the square coil achieves the highest PTE due to its lowest parasitic capacitive effects. In summary, our new coil design improves the performance of WPT systems and allows a formal design procedure for optimization in a given application.

WE-G-204-03: Photon-Counting Hexagonal Pixel Array CdTe Detector: Optimal Resampling to Square Pixels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shrestha, S; Vedantham, S; Karellas, A

Purpose: Detectors with hexagonal pixels require resampling to square pixels for distortion-free display of acquired images. In this work, the presampling modulation transfer function (MTF) of a hexagonal pixel array photon-counting CdTe detector for region-of-interest fluoroscopy was measured and the optimal square pixel size for resampling was determined. Methods: A 0.65mm thick CdTe Schottky sensor capable of concurrently acquiring up to 3 energy-windowed images was operated in a single energy-window mode to include ≥10 KeV photons. The detector had hexagonal pixels with apothem of 30 microns resulting in pixel spacing of 60 and 51.96 microns along the two orthogonal directions.more » Images of a tungsten edge test device acquired under IEC RQA5 conditions were double Hough transformed to identify the edge and numerically differentiated. The presampling MTF was determined from the finely sampled line spread function that accounted for the hexagonal sampling. The optimal square pixel size was determined in two ways; the square pixel size for which the aperture function evaluated at the Nyquist frequencies along the two orthogonal directions matched that from the hexagonal pixel aperture functions, and the square pixel size for which the mean absolute difference between the square and hexagonal aperture functions was minimized over all frequencies up to the Nyquist limit. Results: Evaluation of the aperture functions over the entire frequency range resulted in square pixel size of 53 microns with less than 2% difference from the hexagonal pixel. Evaluation of the aperture functions at Nyquist frequencies alone resulted in 54 microns square pixels. For the photon-counting CdTe detector and after resampling to 53 microns square pixels using quadratic interpolation, the presampling MTF at Nyquist frequency of 9.434 cycles/mm along the two directions were 0.501 and 0.507. Conclusion: Hexagonal pixel array photon-counting CdTe detector after resampling to square pixels provides high-resolution imaging suitable for fluoroscopy.« less

Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

NASA Astrophysics Data System (ADS)

Nagai, Hiroshi; Nakano, Masayoshi; Yoneda, Kyohei; Fukui, Hitoshi; Minami, Takuya; Bonness, Sean; Kishi, Ryohei; Takahashi, Hideaki; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith

2009-08-01

Using hybrid density functional theory methods, we investigate the second hyperpolarizabilities ( γ) of hexagonal shaped finite graphene fragments, which are referred to as hexagonal graphene nanoflakes (HGNFs), with two types of edge shapes: zigzag (Z) and armchair (A) edges. It is found that Z-HGNF, which gives intermediate diradical characters ( y), exhibits about 3.3 times larger orthogonal components of γ ( γ xxxx = γ yyyy in this case) than A-HGNF, which gives zero y value (closed-shell system). The γ density analysis reveals that this enhancement originates in the significant contribution of γ densities on edge regions in Z-HGNF. These observations strongly indicate that Z-HGNF is a promising candidate of open-shell singlet NLO systems.

Buckling reversal of the Si(111) bilayer termination of 2-dimensional ErSi2 upon H dosing

NASA Astrophysics Data System (ADS)

Wetzel, P.; Pirri, C.; Gewinner, G.

1997-05-01

Hydrogen-induced reconstruction of 2-dimensional (2D) ErSi2 epitaxially grown on Si(111) is studied by Auger-electron diffraction (AED) and low-energy electron diffraction (LEED). The intensity of the Er MNN Auger line is measured vs. polar angle along the [1 - 2 1] and [- 1 2 - 1] azimuths for clean and H-saturated (1 × 1) ErSi2 silicides. The atomic structure of clean 2D silicide, previously established by AED as well as other techniques, consists of a hexagonal monolayer of Er located underneath a buckled Si layer comparable to the Si(111) substrate double layers. Moreover, for clean 2D ErSi2 only the B-type orientation is observed, i.e. the buckled Si top layer is always rotated by 180° around the surface normal relative to the relevant double layers of the substrate. After atomic H saturation, AED reveals drastic changes in the silicide structure involving a major most remarkable reconstruction of the Si bilayer termination. The latter is found to switch from B-type to A-type orientation upon H dosing, i.e. H-saturated 2D ErSi2 exhibits a buckled Si top layer oriented in the same way as the substrate double layers. A comparison with single scattering cluster simulations demonstrates that the latter phenomenon is accompanied by a large expansion of the Er-Si interlayer spacing close to 0.3 Å.

Crystal structure of hexagonal MnAl(4).

PubMed

Pauling, L

1987-06-01

A structure is proposed for the hexagonal form of MnAl(4), with a(H) = 28.4 A and c(H) = 12.43 A, on the basis of a high-resolution electron micrograph and comparison with crystals of known structures. The proposed structure involves seven 104-atom complexes of 20 Friauf polyhedra, sharing some atoms with one another. It is closely related to the 23.36-A cubic structure of MnAl(4) and to the 14.19-A cubic structure of Mg(32)(Al,Zn)(49).

Enhancement of pump absorption efficiency by bending and twisting of double clad rare earth doped fibers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Koška, Pavel; Peterka, Pavel; Doya, Valérie; Aubrecht, Jan; Kasik, Ivan; Podrazký, Ondřej

2017-05-01

High-power operation of fiber lasers was enabled by the invention of cladding-pumping in a double-clad fiber structure. Because of existence of so called skew rays in the inner clad of the fiber, pump absorption saturates along the fiber and pumping becomes inefficient. First studies of pump absorption efficiency enhancement were focused on fibers with broken circular symmetry of inner cladding eliminating skew rays [1,2]. Later, techniques of unconventional fiber coiling were proposed [3]. However, theoretical studies were limited to the assumption of a straight fiber. Even recently, the rigorous model accounting for fiber bending and twisting was described [4-6]. It was found that bending of the fiber influences modal spectra of the pump radiation and twisting provides quite efficient mode-scrambling. These effects in a synergic manner significantly enhances pump absorption rate in double clad fibers and improves laser system efficiency. In our contribution we review results of numerical modelling of pump absorption in various types of double-clad fibers, e.g., with cross section shape of hexagon, stadium, and circle; two-fiber bundle (so-called GTWave fiber structure) a panda fibers are also analyzed. We investigate pump field modal spectra evolution in hexagonally shaped fiber in straight, bended, and simultaneously bended and twisted fiber which brings new quality to understanding of the mode-scrambling and pump absorption enhancement. Finally, we evaluate the impact of enhanced pump absorption on signal gain in the fiber. These results can have practical impact in construction of fiber lasers: with pump absorption efficiency optimized by our new model (the other models did not take into account fiber twist), the double-clad fiber of shorter length can be used in the fiber lasers and amplifiers. In such a way the harmful influence of background losses and nonlinear effects can be minimized. [1] Doya, V., Legrand, O., Mortessagne, F., "Optimized absorption in a chaotic double-clad fiber amplifier," Opt. Lett., vol. 26, no. 12, pp. 872-874, (2001). [2] Kouznetsov, D., Moloney, J. V., "Efficiency of pump absorption in double-clad fiber amplifiers. II. Broken circular symmetry," J. Opt. Soc. Am. B, vol. 19, no. 6, pp. 1259-1263, June 2002. [3] Li, Y., Jackson, S. D., Fleming, S., "High absorption and low splice loss properties of hexagonal double-clad fiber," IEEE Photonics Technol. Lett., vol 16, no. 11, pp. 2502-2504, Nov. 2004. [4] Ko\\vska, P. and Peterka, P., "Numerical analysis of pump propagation and absorption in specially tailored double-clad rare-earth doped fiber," Optical and Quantum Electronics, vol. 47, no. 9, pp. 3181-3191 (2015). [5] Ko\\vska, P., Peterka, P., and Doya, V., "Numerical modeling of pump absorption in coiled and twisted double-clad fibers," IEEE J. Sel. Top. Quantum Electron., vol. 22, no. 2 (2016). [6] Ko\\vska, P., Peterka, P., Aubrecht, J., Podrazký, O., Todorov, F., Becker, M., Baravets, Y., Honzátko, P., and Kašík, I., "Enhanced pump absorption efficiency in coiled and twisted double-clad thulium-doped fibers," Opt. Express, vol. 24, no. 1, pp. 102-107 (2016).

DNA-carbon nano onion aggregate: triangle, hexagon, six-petal flower to dead-end network

NASA Astrophysics Data System (ADS)

Babar, Dipak Gorakh; Pakhira, Bholanath; Sarkar, Sabyasachi

2017-08-01

The interaction between calf-thymus (CT) dsDNA and water soluble carbon nano onion (wsCNO) in water follows denaturation of dsDNA (double stranded) to ssDNA (single stranded) as monitored by optical spectroscopy. The ssDNA concomitantly wraps the spiky surface of wsCNO to create triangular aggregate as the building block as observed by time-dependent SEM images. These triangles further aggregate leading to six-petal flower arrangement via hexagon and finally reach a dead end network as imaged by SEM and optical fluorescence microscopy. The dead-end network aggregate lost the intrinsic optical property of DNA suggesting complete loss of its activity.

Fullerene-derivative PC61BM forms three types of phase-pure monolayer on the surface of Au(111)

NASA Astrophysics Data System (ADS)

Li, Wen-Jie; Du, Ying-Ying; Zhang, Han-Jie; Chen, Guang-Hua; Sheng, Chun-Qi; Wu, Rui; Wang, Jia-Ou; Qian, Hai-Jie; Ibrahim, Kurash; He, Pi-Mo; Li, Hong-Nian

2016-12-01

We have studied the packing structures of C60-derivative PC61BM on the surface of Au(111) in ultrahigh vacuum using scanning tunneling microscopy. The Au(111) has a triangle-like reconstructed surface, which results in some packing structures different from those reported for low coverages. PC61BM can form three types of phase-pure monolayer, namely, the compact straight molecular double-row monolayer, the hexagonal-packing monolayer and the glassy monolayer. The different types of monolayer form for different molecular densities and different annealing temperatures. In addition to the already known inter-molecular interactions (Van de Waals interaction and hydrogen bond), the steric effect of the phenyl-butyric-acid-methyl-ester side tail plays conspicuous role in the molecular self-assembly at high coverages. The steric effect makes it difficult to prepare a hexagonal-packing monolayer at room temperature and decides the instability of the hexagonal-packing monolayer prepared by thermal annealing.

The different adsorption mechanism of methane molecule onto a boron nitride and a graphene flakes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seyed-Talebi, Seyedeh Mozhgan; Neek-Amal, M., E-mail: neekamal@srttu.edu

2014-10-21

Graphene and single layer hexagonal boron-nitride are two newly discovered 2D materials with wonderful physical properties. Using density functional theory, we study the adsorption mechanism of a methane molecule over a hexagonal flake of single layer hexagonal boron-nitride (h-BN) and compare the results with those of graphene. We found that independent of the used functional in our ab-initio calculations, the adsorption energy in the h-BN flake is larger than that for graphene. Despite of the adsorption energy profile of methane over a graphene flake, we show that there is a long range behavior beyond minimum energy in the adsorption energymore » of methane over h-BN flake. This result reveals the higher sensitivity of h-BN sheet to the adsorption of a typical closed shell molecule with respect to graphene. The latter gives insight in the recent experiments of graphene over hexagonal boron nitride.« less

Control of excitons in multi-layer van der Waals heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Calman, E. V., E-mail: ecalman@gmail.com; Dorow, C. J.; Fogler, M. M.

2016-03-07

We report an experimental study of excitons in a double quantum well van der Waals heterostructure made of atomically thin layers of MoS{sub 2} and hexagonal boron nitride. The emission of neutral and charged excitons is controlled by gate voltage, temperature, and both the helicity and the power of optical excitation.

Grain neighbour effects on twin transmission in hexagonal close-packed materials

NASA Astrophysics Data System (ADS)

Arul Kumar, M.; Beyerlein, I. J.; McCabe, R. J.; Tomé, C. N.

2016-12-01

Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

Grain neighbour effects on twin transmission in hexagonal close-packed materials.

PubMed

Arul Kumar, M; Beyerlein, I J; McCabe, R J; Tomé, C N

2016-12-19

Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

Ordered three- and five-ply nanocomposites from ABC block terpolymer microphase separation with niobia and aluminosilicate sols

PubMed Central

Stefik, Morgan; Mahajan, Surbhi; Sai, Hiroaki; Epps, Thomas H.; Bates, Frank S.; Gruner, Sol M; DiSalvo, Francis J.; Wiesner, Ulrich

2009-01-01

We report the first use of a non-frustrated block terpolymer for the synthesis of highly ordered oxide nanocomposites containing multiple plies. The morphological behavior of 15 ISO-oxide nanocomposites was investigated spanning a large range of compositions along the ƒI=ƒS isopleth using aluminosilicate and niobia sols. Morphologies were determined by TEM and SAXS measurements. Four morphologies were identified, including core-shell hexagonal, core-shell double gyroid, three-domain lamellae, and core-shell inverse-hexagonal, in order of increasing O+oxide vol fraction. All of the resulting nanocomposites had three- or five-ply morphologies containing domains that were continuous in one, two, or three dimensions. The five-ply core-shell double gyroid phase was only found to be stable when the O+oxide domain was a minority. Removal of the polymer enabled simple and direct synthesis of mesoporous oxide materials while retaining the ordered network structure. We believe that advances in the synthesis of multi-ply nanocomposites will lead to advanced materials and devices containing multiple plies of functional materials. PMID:20209023

Ordered three- and five-ply nanocomposites from ABC block terpolymer microphase separation with niobia and aluminosilicate sols.

PubMed

Stefik, Morgan; Mahajan, Surbhi; Sai, Hiroaki; Epps, Thomas H; Bates, Frank S; Gruner, Sol M; Disalvo, Francis J; Wiesner, Ulrich

2009-11-24

We report the first use of a non-frustrated block terpolymer for the synthesis of highly ordered oxide nanocomposites containing multiple plies. The morphological behavior of 15 ISO-oxide nanocomposites was investigated spanning a large range of compositions along the ƒ(I)=ƒ(S) isopleth using aluminosilicate and niobia sols. Morphologies were determined by TEM and SAXS measurements. Four morphologies were identified, including core-shell hexagonal, core-shell double gyroid, three-domain lamellae, and core-shell inverse-hexagonal, in order of increasing O+oxide vol fraction. All of the resulting nanocomposites had three- or five-ply morphologies containing domains that were continuous in one, two, or three dimensions. The five-ply core-shell double gyroid phase was only found to be stable when the O+oxide domain was a minority. Removal of the polymer enabled simple and direct synthesis of mesoporous oxide materials while retaining the ordered network structure. We believe that advances in the synthesis of multi-ply nanocomposites will lead to advanced materials and devices containing multiple plies of functional materials.

Gate-tunable resonant tunneling in double bilayer graphene heterostructures.

PubMed

Fallahazad, Babak; Lee, Kayoung; Kang, Sangwoo; Xue, Jiamin; Larentis, Stefano; Corbet, Christopher; Kim, Kyounghwan; Movva, Hema C P; Taniguchi, Takashi; Watanabe, Kenji; Register, Leonard F; Banerjee, Sanjay K; Tutuc, Emanuel

2015-01-14

We demonstrate gate-tunable resonant tunneling and negative differential resistance in the interlayer current-voltage characteristics of rotationally aligned double bilayer graphene heterostructures separated by hexagonal boron nitride (hBN) dielectric. An analysis of the heterostructure band alignment using individual layer densities, along with experimentally determined layer chemical potentials indicates that the resonance occurs when the energy bands of the two bilayer graphene are aligned. We discuss the tunneling resistance dependence on the interlayer hBN thickness, as well as the resonance width dependence on mobility and rotational alignment.

Active hexagonally segmented mirror to investigate new optical phasing technologies for segmented telescopes.

PubMed

Gonté, Frédéric; Dupuy, Christophe; Luong, Bruno; Frank, Christoph; Brast, Roland; Sedghi, Baback

2009-11-10

The primary mirror of the future European Extremely Large Telescope will be equipped with 984 hexagonal segments. The alignment of the segments in piston, tip, and tilt within a few nanometers requires an optical phasing sensor. A test bench has been designed to study four different optical phasing sensor technologies. The core element of the test bench is an active segmented mirror composed of 61 flat hexagonal segments with a size of 17 mm side to side. Each of them can be controlled in piston, tip, and tilt by three piezoactuators with a precision better than 1 nm. The context of this development, the requirements, the design, and the integration of this system are explained. The first results on the final precision obtained in closed-loop control are also presented.

Hexagonal spherical Ln3+-doped NaGdF4: A facile double solvent hydrothermal synthesis and luminescent properties

NASA Astrophysics Data System (ADS)

Wu, Kelu; Huang, Zhuanzhuan; Yu, Qiao-He; Wang, Yi-Yan; Xia, Tian-Long

2017-04-01

Different sizes of hexagonal spherical NaGdF4:Eu3+ particles are synthesized via a facile hydrothermal method with the use of ethylene glycol (EG), propylene glycol (PG) or butylene glycol (BG) as another solvent. The particle size decreases with the addition of EG, PG or BG and the decreasing trend in BG/H2O system is significantly more than that in the other two systems. Meanwhile, results show that luminescent properties of NaGdF4:Eu3+ are enhanced along with the decrease of particle size. Besides, the energy transfer from Dy3+ to Eu3+ is directly observed in the PL spectra of NaGdF4:Eu3+/Dy3+.

Crystal structure of hexagonal MnAl4

PubMed Central

Pauling, Linus

1987-01-01

A structure is proposed for the hexagonal form of MnAl4, with aH = 28.4 Å and cH = 12.43 Å, on the basis of a high-resolution electron micrograph and comparison with crystals of known structures. The proposed structure involves seven 104-atom complexes of 20 Friauf polyhedra, sharing some atoms with one another. It is closely related to the 23.36-Å cubic structure of MnAl4 and to the 14.19-Å cubic structure of Mg32(Al,Zn)49. Images PMID:16593837

Dislocation dynamics in hexagonal close-packed crystals

DOE PAGES

Aubry, S.; Rhee, M.; Hommes, G.; ...

2016-04-14

Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. Furthermore, the results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulkmore » crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.« less

Tunable magnetic and transport properties of Mn3Ga thin films on Ta/Ru seed layer

NASA Astrophysics Data System (ADS)

Hu, Fang; Xu, Guizhou; You, Yurong; Zhang, Zhi; Xu, Zhan; Gong, Yuanyuan; Liu, Er; Zhang, Hongguo; Liu, Enke; Wang, Wenhong; Xu, Feng

2018-03-01

Hexagonal D019-type Mn3Z alloys that possess large anomalous and topological-like Hall effects have attracted much attention due to their great potential in antiferromagnetic spintronic devices. Herein, we report the preparation of Mn3Ga films in both tetragonal and hexagonal phases with a tuned Ta/Ru seed layer on a thermally oxidized Si substrate. Large coercivity together with large anomalous Hall resistivity is found in the Ta-only sample with a mixed tetragonal phase. By increasing the thickness of the Ru layer, the tetragonal phase gradually disappears and a relatively pure hexagonal phase is obtained in the Ta(5)/Ru(30) buffered sample. Further magnetic and transport measurements revealed that the anomalous Hall conductivity nearly vanishes in the pure hexagonal sample, while an abnormal asymmetric hump structure emerges in the low field region. The extracted additional Hall term is robust in a large temperature range and presents a sign reversal above 200 K. The abnormal Hall properties are proposed to be closely related to the frustrated spin structure of D019 Mn3Ga.

A large-area diffuse air discharge plasma excited by nanosecond pulse under a double hexagon needle-array electrode.

PubMed

Liu, Zhi-Jie; Wang, Wen-Chun; Yang, De-Zheng; Wang, Sen; Zhang, Shuai; Tang, Kai; Jiang, Peng-Chao

2014-01-01

A large-area diffuse air discharge plasma excited by bipolar nanosecond pulse is generated under a double hexagon needle-array electrode at atmospheric pressure. The images of the diffuse discharge, electric characteristics, and the optical emission spectra emitted from the diffuse air discharge plasma are obtained. Based on the waveforms of pulse voltage and current, the power consumption, and the power density of the diffuse air discharge plasma are investigated under different pulse peak voltages. The electron density and the electron temperature of the diffuse plasma are estimated to be approximately 1.42×10(11) cm(-3) and 4.4 eV, respectively. The optical emission spectra are arranged to determine the rotational and vibrational temperatures by comparing experimental with simulated spectra. Meanwhile, the rotational and vibrational temperatures of the diffuse discharge plasma are also discussed under different pulse peak voltages and pulse repetition rates, respectively. In addition, the diffuse air discharge plasma can form an area of about 70×50 mm(2) on the surface of dielectric layer and can be scaled up to the required size. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

61Ni synchrotron radiation-based Mössbauer spectroscopy of nickel-based nanoparticles with hexagonal structure

PubMed Central

Masuda, Ryo; Kobayashi, Yasuhiro; Kitao, Shinji; Kurokuzu, Masayuki; Saito, Makina; Yoda, Yoshitaka; Mitsui, Takaya; Hosoi, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi; Seto, Makoto

2016-01-01

We measured the synchrotron-radiation (SR)-based Mössbauer spectra of Ni-based nanoparticles with a hexagonal structure that were synthesised by chemical reduction. To obtain Mössbauer spectra of the nanoparticles without 61Ni enrichment, we developed a measurement system for 61Ni SR-based Mössbauer absorption spectroscopy without X-ray windows between the 61Ni84V16 standard energy alloy and detector. The counting rate of the 61Ni nuclear resonant scattering in the system was enhanced by the detection of internal conversion electrons and the close proximity between the energy standard and the detector. The spectrum measured at 4 K revealed the internal magnetic field of the nanoparticles was 3.4 ± 0.9 T, corresponding to a Ni atomic magnetic moment of 0.3 Bohr magneton. This differs from the value of Ni3C and the theoretically predicted value of hexagonal-close-packed (hcp)-Ni and suggested the nanoparticle possessed intermediate carbon content between hcp-Ni and Ni3C of approximately 10 atomic % of Ni. The improved 61Ni Mössbauer absorption measurement system is also applicable to various Ni materials without 61Ni enrichment, such as Ni hydride nanoparticles. PMID:26883185

Grain neighbour effects on twin transmission in hexagonal close-packed materials

DOE PAGES

Arul Kumar, Mariyappan; Beyerlein, Irene Jane; McCabe, Rodney James; ...

2016-12-19

Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip.more » As a result, we show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.« less

A new constitutive analysis of hexagonal close-packed metal in equal channel angular pressing by crystal plasticity finite element method

NASA Astrophysics Data System (ADS)

Li, Hejie; Öchsner, Andreas; Yarlagadda, Prasad K. D. V.; Xiao, Yin; Furushima, Tsuyoshi; Wei, Dongbin; Jiang, Zhengyi; Manabe, Ken-ichi

2018-01-01

Most of hexagonal close-packed (HCP) metals are lightweight metals. With the increasing application of light metal products, the production of light metal is increasingly attracting the attentions of researchers worldwide. To obtain a better understanding of the deformation mechanism of HCP metals (especially for Mg and its alloys), a new constitutive analysis was carried out based on previous research. In this study, combining the theories of strain gradient and continuum mechanics, the equal channel angular pressing process is analyzed and a HCP crystal plasticity constitutive model is developed especially for Mg and its alloys. The influence of elevated temperature on the deformation mechanism of the Mg alloy (slip and twin) is novelly introduced into a crystal plasticity constitutive model. The solution for the new developed constitutive model is established on the basis of the Lagrangian iterations and Newton Raphson simplification.

Close-packed floating clusters: granular hydrodynamics beyond the freezing point?

PubMed

Meerson, Baruch; Pöschel, Thorsten; Bromberg, Yaron

2003-07-11

Monodisperse granular flows often develop regions with hexagonal close packing of particles. We investigate this effect in a system of inelastic hard spheres driven from below by a "thermal" plate. Molecular dynamics simulations show, in a wide range of parameters, a close-packed cluster supported by a low-density region. Surprisingly, the steady-state density profile, including the close-packed cluster part, is well described by a variant of Navier-Stokes granular hydrodynamics (NSGH). We suggest a simple explanation for the success of NSGH beyond the freezing point.

Stabilizing the hexagonal close packed structure of hard spheres with polymers: Phase diagram, structure, and dynamics

NASA Astrophysics Data System (ADS)

Edison, John R.; Dasgupta, Tonnishtha; Dijkstra, Marjolein

2016-08-01

We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures.

Three-Dimensional Finite Element Analysis on Stress Distribution of Internal Implant-Abutment Engagement Features.

PubMed

Cho, Sung-Yong; Huh, Yun-Hyuk; Park, Chan-Jin; Cho, Lee-Ra

To investigate the stress distribution in an implant-abutment complex with a preloaded abutment screw by comparing implant-abutment engagement features using three-dimensional finite element analysis (FEA). For FEA modeling, two implants-one with a single (S) engagement system and the other with a double (D) engagement system-were placed in the human mandibular molar region. Two types of abutments (hexagonal, conical) were connected to the implants. Different implant models (a single implant, two parallel implants, and mesial and tilted distal implants with 1-mm bone loss) were assumed. A static axial force and a 45-degree oblique force of 200 N were applied as the sum of vectors to the top of the prosthetic occlusal surface with a preload of 30 Ncm in the abutment screw. The von Mises stresses at the implant-abutment and abutment-screw interfaces were measured. In the single implant model, the S-conical abutment type exhibited broader stress distribution than the S-hexagonal abutment. In the double engagement system, the stress concentration was high in the lower contact area of the implant-abutment engagement. In the tilted implant model, the stress concentration point was different from that in the parallel implant model because of the difference in the bone level. The double engagement system demonstrated a high stress concentration at the lower contact area of the implant-abutment interface. To decrease the stress concentration, the type of engagement features of the implant-abutment connection should be carefully considered.

All orders results for self-crossing Wilson loops mimicking double parton scattering

DOE PAGES

Dixon, Lance J.; Esterlis, Ilya

2016-07-21

Loop-level scattering amplitudes for massless particles have singularities in regions where tree amplitudes are perfectly smooth. For example, a 2 → 4 gluon scattering process has a singularity in which each incoming gluon splits into a pair of gluons, followed by a pair of 2 → 2 collisions between the gluon pairs. This singularity mimics double parton scattering because it occurs when the transverse momentum of a pair of outgoing gluons vanishes. The singularity is logarithmic at fixed order in perturbation theory. We exploit the duality between scattering amplitudes and polygonal Wilson loops to study six-point amplitudes in this limitmore » to high loop order in planar N = 4 super-Yang-Mills theory. The singular configuration corresponds to the limit in which a hexagonal Wilson loop develops a self-crossing. The singular terms are governed by an evolution equation, in which the hexagon mixes into a pair of boxes; the mixing back is suppressed in the planar (large N c) limit. Because the kinematic dependence of the box Wilson loops is dictated by (dual) conformal invariance, the complete kinematic dependence of the singular terms for the self-crossing hexagon on the one nonsingular variable is determined to all loop orders. The complete logarithmic dependence on the singular variable can be obtained through nine loops, up to a couple of constants, using a correspondence with the multi-Regge limit. As a byproduct, we obtain a simple formula for the leading logs to all loop orders. Furthermore, we also show that, although the MHV six-gluon amplitude is singular, remarkably, the transcendental functions entering the non-MHV amplitude are finite in the same limit, at least through four loops.« less

All orders results for self-crossing Wilson loops mimicking double parton scattering

NASA Astrophysics Data System (ADS)

Dixon, Lance J.; Esterlis, Ilya

2016-07-01

Loop-level scattering amplitudes for massless particles have singularities in regions where tree amplitudes are perfectly smooth. For example, a 2 → 4 gluon scattering process has a singularity in which each incoming gluon splits into a pair of gluons, followed by a pair of 2 → 2 collisions between the gluon pairs. This singularity mimics double parton scattering because it occurs when the transverse momentum of a pair of outgoing gluons vanishes. The singularity is logarithmic at fixed order in perturbation theory. We exploit the duality between scattering amplitudes and polygonal Wilson loops to study six-point amplitudes in this limit to high loop order in planar {N} = 4 super-Yang-Mills theory. The singular configuration corresponds to the limit in which a hexagonal Wilson loop develops a self-crossing. The singular terms are governed by an evolution equation, in which the hexagon mixes into a pair of boxes; the mixing back is suppressed in the planar (large N c) limit. Because the kinematic dependence of the box Wilson loops is dictated by (dual) conformal invariance, the complete kinematic dependence of the singular terms for the self-crossing hexagon on the one nonsingular variable is determined to all loop orders. The complete logarithmic dependence on the singular variable can be obtained through nine loops, up to a couple of constants, using a correspondence with the multi-Regge limit. As a byproduct, we obtain a simple formula for the leading logs to all loop orders. We also show that, although the MHV six-gluon amplitude is singular, remarkably, the transcendental functions entering the non-MHV amplitude are finite in the same limit, at least through four loops.

Sand-calcite crystals from Garfield County, Utah

USGS Publications Warehouse

Sargent, Kenneth A.; Zeller, H.D.

1984-01-01

Sand-calcite crystals are found in the Morrison Formation of Jurassic age in south-central Garfield County, Utah. The outcrop area is less than 1 acre, yet the locality contains many fine specimens of single, double, and complex crystals in good hexagonal form. This is the first known occurrence of sand-calcite crystals in rocks of Jurassic age and is the first reported occurrence in Utah.

Double photoionization of tropone and cyclooctatetraene

NASA Astrophysics Data System (ADS)

Hartman, Tim; Wehlitz, Ralf

2017-05-01

We have studied the double-photoionization process of tropone (C7H6O) and cyclooctatetraene (C8H8) as a function of photon energy using monochromatized synchrotron radiation between 18 and 270 eV. We compare our results with previously published data for partially deuterated benzene (C6H3D3), which exhibits three distinct features in the ratio of doubly to singly charged parent ions, whereas pyrrole (C4H4N) exhibits only two of these features. The question that we address in this paper is how molecules with different molecular structures (pentagonal, hexagonal, heptagonal, and octagonal carbon rings) affect the photon-energy dependence of this ratio.

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

Kudur Jayaprakash, Gururaj; Casillas, Norberto; Astudillo-Sánchez, Pablo D; Flores-Moreno, Roberto

2016-11-17

Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.

Exocharmic Reactions up Close

ERIC Educational Resources Information Center

Ramette, R. W.

2007-01-01

The exocharmic reactions that can be observed microscopically are discussed. The students can discover the optimal concentration of an acidic lead nitrate solution, so that a crystal of potassium iodide, nudged to the edge of a drop, results in glinting golden hexagons of lead iodide.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1998-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1999-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Dislocation dynamics simulations of interactions between gliding dislocations and radiation induced prismatic loops in zirconium

NASA Astrophysics Data System (ADS)

Drouet, Julie; Dupuy, Laurent; Onimus, Fabien; Mompiou, Frédéric; Perusin, Simon; Ambard, Antoine

2014-06-01

The mechanical behavior of Pressurized Water Reactor fuel cladding tubes made of zirconium alloys is strongly affected by neutron irradiation due to the high density of radiation induced dislocation loops. In order to investigate the interaction mechanisms between gliding dislocations and loops in zirconium, a new nodal dislocation dynamics code, adapted to Hexagonal Close Packed metals, has been used. Various configurations have been systematically computed considering different glide planes, basal or prismatic, and different characters, edge or screw, for gliding dislocations with -type Burgers vectors. Simulations show various interaction mechanisms such as (i) absorption of a loop on an edge dislocation leading to the formation of a double super-jog, (ii) creation of a helical turn, on a screw dislocation, that acts as a strong pinning point or (iii) sweeping of a loop by a gliding dislocation. It is shown that the clearing of loops is more favorable when the dislocation glides in the basal plane than in the prismatic plane explaining the easy dislocation channeling in the basal plane observed after neutron irradiation by transmission electron microscopy.

Equation of state and high-pressure/high-temperature phase diagram of magnesium

NASA Astrophysics Data System (ADS)

Stinton, G. W.; MacLeod, S. G.; Cynn, H.; Errandonea, D.; Evans, W. J.; Proctor, J. E.; Meng, Y.; McMahon, M. I.

2014-10-01

The phase diagram of magnesium has been investigated to 211 GPa at 300 K, and to 105 GPa at 4500 K, by using a combination of x-ray diffraction and resistive and laser heating. The ambient pressure hcp structure is found to start transforming to the bcc structure at ˜45 GPa, with a large region of phase-coexistence that becomes smaller at higher temperatures. The bcc phase is stable to the highest pressures reached. The hcp-bcc phase boundary has been studied on both compression and decompression, and its slope is found to be negative and steeper than calculations have previously predicted. The laser-heating studies extend the melting curve of magnesium to 105 GPa and suggest that, at the highest pressures, the melting temperature increases more rapidly with pressure than previously reported. Finally, we observe some evidence of a new phase in the region of 10 GPa and 1200 K, where previous studies have reported a double-hexagonal-close-packed (dhcp) phase. However, the additional diffraction peaks we observe cannot be accounted for by the dhcp phase alone.

Crystal grain growth at the α -uranium phase transformation in praseodymium

NASA Astrophysics Data System (ADS)

Cunningham, Nicholas C.; Velisavljevic, Nenad; Vohra, Yogesh K.

2005-01-01

Structural phase transformations under pressure are examined in praseodymium metal for the range 0-40GPa at ambient temperature. Pressure was generated with a diamond-anvil cell, and data were collected using high-resolution synchrotron x-ray diffraction and the image plate technique. The structural sequence double hexagonal close packed (dhcp)→face centered cubic (fcc)→distorted-fcc (d-fcc)→ α -uranium (α-U) is observed with increasing pressure. Rietveld refinement of all crystallographic phases provided confirmation of the hR24 structure for the d-fcc phase while the previously reported monoclinic phase between the d-fcc and the α-U phase was not confirmed. We observe dramatic crystal grain growth during the volume collapse concurrent with the symmetry-lowering transition to the α-U structure. No preferred orientation axis is observed, and the formation process for these large grains is expected to be via a nucleation and growth mechanism. An analogous effect in rare earth metal cerium suggests that the grain growth during transformation to the α-U structure is a common occurrence in f -electron metals at high pressures.

Compression of Fe-Si-H alloys to core pressures

NASA Astrophysics Data System (ADS)

Tagawa, Shoh; Ohta, Kenji; Hirose, Kei; Kato, Chie; Ohishi, Yasuo

2016-04-01

We examined the compression behavior of hexagonal-close-packed (hcp) (Fe0.88Si0.12)1H0.61 and (Fe0.88Si0.12)1H0.79 (in atomic ratio) alloys up to 138 GPa in a diamond anvil cell (DAC). While contradicting experimental results were previously reported on the compression curve of double-hcp (dhcp) FeHx (x ≈ 1), our data show that the compressibility of hcp Fe0.88Si0.12Hx alloys is very similar to those of hcp Fe and Fe0.88Si0.12, indicating that the incorporation of hydrogen into iron does not change its compression behavior remarkably. The present experiments suggest that the inner core may contain up to 0.47 wt % hydrogen (FeH0.26) if temperature is 5000 K. The calculated density profile of Fe0.88Si0.12H0.17 alloy containing 0.32 wt % hydrogen in addition to geochemically required 6.5 wt % silicon matches the seismological observations of the outer core, supporting that hydrogen is an important core light element.

An Ab Initio Full Potential Fully Relativistic Study of the (0001) Surface of Double Hexagonal Close Packed Americium*

NASA Astrophysics Data System (ADS)

Gao, Da; Ray, Asok

2007-03-01

The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of both bulk and the (0001) surface of dhcp Am with the 5f electrons primarily localized. Our results show that magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Quantum size effects are found to be more pronounced in work functions than in surface energies. *This work is supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy and the Welch Foundation, Houston, Texas.

TiS2 and ZrS2 single- and double-wall nanotubes: first-principles study.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2014-02-15

Hybrid density functional theory has been applied for investigations of the electronic and atomic structure of bulk phases, nanolayers, and nanotubes based on titanium and zirconium disulfides. Calculations have been performed on the basis of the localized atomic functions by means of the CRYSTAL-2009 computer code. The full optimization of all atomic positions in the regarded systems has been made to study the atomic relaxation and to determine the most favorable structures. The different layered and isotropic bulk phases have been considered as the possible precursors of the nanotubes. Calculations on single-walled TiS2 and ZrS2 nanotubes confirmed that the nanotubes obtained by rolling up the hexagonal crystalline layers with octahedral 1T morphology are the most stable. The strain energy of TiS2 and ZrS2 nanotubes is small, does not depend on the tube chirality, and approximately obeys to D(-2) law (D is nanotube diameter) of the classical elasticity theory. It is greater than the strain energy of the similar TiO2 and ZrO2 nanotubes; however, the formation energy of the disulfide nanotubes is considerably less than the formation energy of the dioxide nanotubes. The distance and interaction energy between the single-wall components of the double-wall nanotubes is proved to be close to the distance and interaction energy between layers in the layered crystals. Analysis of the relaxed nanotube shape using radial coordinate of the metal atoms demonstrates a small but noticeable deviation from completely cylindrical cross-section of the external walls in the armchair-like double-wall nanotubes. Copyright © 2013 Wiley Periodicals, Inc.

Germanium layers grown by zone thermal crystallization from a discrete liquid source

NASA Astrophysics Data System (ADS)

Yatsenko, A. N.; Chebotarev, S. N.; Lozovskii, V. N.; Mohamed, A. A. A.; Erimeev, G. A.; Goncharova, L. M.; Varnavskaya, A. A.

2017-11-01

It is proposed and investigated a method for growing thin uniform germanium layers onto large silicon substrates. The technique uses the hexagonally arranged local sources filled with liquid germanium. Germanium evaporates on very close substrate and in these conditions the residual gases vapor pressure highly reduces. It is shown that to achieve uniformity of the deposited layer better than 97% the critical thickness of the vacuum zone must be equal to l cr = 1.2 mm for a hexagonal arranged system of round local sources with the radius of r = 0.75 mm and the distance between the sources of h = 0.5 mm.

Charge Structure and Counterion Distribution in Hexagonal DNA Liquid Crystal

PubMed Central

Dai, Liang; Mu, Yuguang; Nordenskiöld, Lars; Lapp, Alain; van der Maarel, Johan R. C.

2007-01-01

A hexagonal liquid crystal of DNA fragments (double-stranded, 150 basepairs) with tetramethylammonium (TMA) counterions was investigated with small angle neutron scattering (SANS). We obtained the structure factors pertaining to the DNA and counterion density correlations with contrast matching in the water. Molecular dynamics (MD) computer simulation of a hexagonal assembly of nine DNA molecules showed that the inter-DNA distance fluctuates with a correlation time around 2 ns and a standard deviation of 8.5% of the interaxial spacing. The MD simulation also showed a minimal effect of the fluctuations in inter-DNA distance on the radial counterion density profile and significant penetration of the grooves by TMA. The radial density profile of the counterions was also obtained from a Monte Carlo (MC) computer simulation of a hexagonal array of charged rods with fixed interaxial spacing. Strong ordering of the counterions between the DNA molecules and the absence of charge fluctuations at longer wavelengths was shown by the SANS number and charge structure factors. The DNA-counterion and counterion structure factors are interpreted with the correlation functions derived from the Poisson-Boltzmann equation, MD, and MC simulation. Best agreement is observed between the experimental structure factors and the prediction based on the Poisson-Boltzmann equation and/or MC simulation. The SANS results show that TMA is too large to penetrate the grooves to a significant extent, in contrast to what is shown by MD simulation. PMID:17098791

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1999-04-27

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Gradient index retroreflector

DOEpatents

Layne, Clyde B.

1988-01-01

A retroreflector is formed of a graded index lens with a reflective coating at one end. The lens has a length of an odd multiple of a quarter period thereof. Hexagonally shaped graded index lenses may be closely packed in an array to form a retroreflecting surface.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-21

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-14

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Structure of bayerite-based lithium-aluminum layered double hydroxides (LDHs): observation of monoclinic symmetry.

PubMed

Britto, Sylvia; Kamath, P Vishnu

2009-12-21

The double hydroxides of Li with Al, obtained by the imbibition of Li salts into bayerite and gibbsite-Al(OH)(3), are not different polytypes of the same symmetry but actually crystallize in two different symmetries. The bayerite-derived double hydroxides crystallize with monoclinic symmetry, while the gibbsite-derived hydroxides crystallize with hexagonal symmetry. Successive metal hydroxide layers in the bayerite-derived LDHs are translated by the vector ( approximately -1/3, 0, 1) with respect to each other. The exigency of hydrogen bonding drives the intercalated Cl(-) ion to a site with 2-fold coordination, whereas the intercalated water occupies a site with 6-fold coordination having a pseudotrigonal prismatic symmetry. The nonideal nature of the interlayer sites has implications for the observed selectivity of Li-Al LDHs toward anions of different symmetries.

On plastic flow in notched hexagonal close packed single crystals

NASA Astrophysics Data System (ADS)

Selvarajou, Balaji; Kondori, Babak; Benzerga, A. Amine; Joshi, Shailendra P.

2016-09-01

The micromechanics of anisotropic plastic flow by combined slip and twinning is investigated computationally in single crystal notched specimens. Constitutive relations for hexagonal close packed materials are used which take into account elastic anisotropy, thirty potential deformation systems, various hardening mechanisms and rate-sensitivity. The specimens are loaded perpendicular to the c-axis but the presence of a notch generates three-dimensional triaxial stress states. The study is motivated by recent experiments on a polycrystalline magnesium alloy. To enable comparisons with these where appropriate, three sets of activation thresholds for the various deformation systems are used. For the conditions that most closely mimic the alloy material, attention is focused on the relative roles of pyramidal 〈 c + a 〉 and prismatic 〈 a 〉 slip, as well as on the emergence of {1012bar}[101bar1] extension twinning at sufficiently high triaxiality. In all cases, the spatial variations of stress triaxiality and plastic strain, inclusive of various system activities, are quantified along with their evolution upon straining. The implications of these findings in fundamental understanding of ductile failure of HCP alloys in general and Mg alloys in particular are discussed.

Intragranular twinning, detwinning, and twinning-like lattice reorientation in magnesium alloys

DOE PAGES

Wu, Wei; Gao, Yanfei; Oak Ridge National Lab.; ...

2016-09-11

We present that deformation twinning plays a critical role on improving metals or alloys ductility, especially for hexagonal close-packed materials with low symmetry crystal structure. A rolled Mg alloy was selected as a model system to investigate the extension twinning behaviors and characteristics of parent-twin interactions by nondestructive in situ 3D synchrotron X-ray microbeam diffraction. Besides twinning- detwinning process, the twinning-like lattice reorientation process was captured within an individual grain inside a bulk material during the strain reversal. The distributions of parent, twin, and reorientated grains and sub-micron level strain variation across the twin boundary are revealed. A theoretical calculationmore » of the lattice strain confirms that the internal strain distribution in parent and twinned grains correlates with the experimental setup, grain orientation of parent, twin, and surrounding grains, as well as the strain path changes. In conclusion, the study suggests a novel deformation mechanism within the hexagonal close-packed structure that cannot be determined from surface-based characterization methods.« less

NUCLEAR REACTOR CORE DESIGN

DOEpatents

Mahlmeister, J.E.; Peck, W.S.; Haberer, W.V.; Williams, A.C.

1960-03-22

An improved core design for a sodium-cooled, graphitemoderated nuclear reactor is described. The improved reactor core comprises a number of blocks of moderator material, each block being in the shape of a regular prism. A number of channels, extending the length of each block, are disposed around the periphery. When several blocks are placed in contact to form the reactor core, the channels in adjacent blocks correspond with each other to form closed conduits extending the length of the core. Fuel element clusters are disposed in these closed conduits, and liquid coolant is forced through the annulus between the fuel cluster and the inner surface of the conduit. In a preferred embodiment of the invention, the moderator blocks are in the form of hexagonal prisms with longitudinal channels cut into the corners of the hexagon. The main advantage of an "edge-loaded" moderator block is that fewer thermal neutrons are absorbed by the moderator cladding, as compared with a conventional centrally loaded moderator block.

Hexagonal Pixels and Indexing Scheme for Binary Images

NASA Technical Reports Server (NTRS)

Johnson, Gordon G.

2004-01-01

A scheme for resampling binaryimage data from a rectangular grid to a regular hexagonal grid and an associated tree-structured pixel-indexing scheme keyed to the level of resolution have been devised. This scheme could be utilized in conjunction with appropriate image-data-processing algorithms to enable automated retrieval and/or recognition of images. For some purposes, this scheme is superior to a prior scheme that relies on rectangular pixels: one example of such a purpose is recognition of fingerprints, which can be approximated more closely by use of line segments along hexagonal axes than by line segments along rectangular axes. This scheme could also be combined with algorithms for query-image-based retrieval of images via the Internet. A binary image on a rectangular grid is generated by raster scanning or by sampling on a stationary grid of rectangular pixels. In either case, each pixel (each cell in the rectangular grid) is denoted as either bright or dark, depending on whether the light level in the pixel is above or below a prescribed threshold. The binary data on such an image are stored in a matrix form that lends itself readily to searches of line segments aligned with either or both of the perpendicular coordinate axes. The first step in resampling onto a regular hexagonal grid is to make the resolution of the hexagonal grid fine enough to capture all the binaryimage detail from the rectangular grid. In practice, this amounts to choosing a hexagonal-cell width equal to or less than a third of the rectangular- cell width. Once the data have been resampled onto the hexagonal grid, the image can readily be checked for line segments aligned with the hexagonal coordinate axes, which typically lie at angles of 30deg, 90deg, and 150deg with respect to say, the horizontal rectangular coordinate axis. Optionally, one can then rotate the rectangular image by 90deg, then again sample onto the hexagonal grid and check for line segments at angles of 0deg, 60deg, and 120deg to the original horizontal coordinate axis. The net result is that one has checked for line segments at angular intervals of 30deg. For even finer angular resolution, one could, for example, then rotate the rectangular-grid image +/-45deg before sampling to perform checking for line segments at angular intervals of 15deg.

A logarithmic detection system suitable for a 4π array

NASA Astrophysics Data System (ADS)

Westfall, G. D.; Yurkon, J. E.; van der Plicht, J.; Koenig, Z. M.; Jacak, B. V.; Fox, R.; Crawley, G. M.; Maier, M. R.; Hasselquist, B. E.; Tickle, R. S.; Horn, D.

1985-08-01

A low pressure multiwire proportional counter, a Bragg curve counter, and an array of CaF2/plastic scintillator telescopes have been developed in a geometry suitable for close packing into a 4π detector designed to study nucleus-nucleus reactions at 100-200 MeV/nucleon. The multiwire counter is hexagonal in shape and gives X-Y position information using resistive charge division from nichrome-coated stretched polypropylene foils. The Bragg curve counter is a hexagonal pyramid with the charge taken from a Frisch gridded anode. A field shaping grid gives the Bragg curve counter a radial field. The scintillator telescopes are shaped as truncated triangular pyramids such that when stacked together they form a truncated hexagonal pyramid. The light signal of the CaF2-plastic combination is read with one phototube using a phoswich technique to separate the ΔE signal from the E signal. The entire system has been tested so far for particles with 1 <= Z <= 18 and gives good position, charge, and time resolution.

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, Gaohua; Department of Applied Physics and Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082; Luo, Ning

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands showmore » rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.« less

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

NASA Astrophysics Data System (ADS)

Liao, Gaohua; Luo, Ning; Yang, Zhihu; Chen, Keqiu; Xu, H. Q.

2015-09-01

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.

Extra-large pore zeolite (ITQ-40) with the lowest framework density containing double four- and double three-rings

PubMed Central

Díaz-Cabañas, M. J.; Jiang, J.; Afeworki, M.; Dorset, D. L.; Soled, S. L.; Strohmaier, K. G.

2010-01-01

The first zeolite structure (ITQ-40) that contains double four (D4) and double three (D3) member ring secondary building units has been synthesized by introducing Ge and NH4F and working in concentrated synthesis gels. It is the first time that D3-Rs have been observed in a zeolite structure. As was previously analyzed [Brunner GO, Meier, WM (1989) Nature 337:146–147], such a structure has a very low framework density (10.1 T/1,000 Å3). Indeed, ITQ-40 has the lowest framework density ever achieved in oxygen-containing zeolites. Furthermore, it contains large pore openings, i.e., 15-member rings parallel to the [001] hexagonal axis and 16-member ring channels perpendicular to this axis. The results presented here push ahead the possibilities of zeolites for uses in electronics, control delivery of drugs and chemicals, as well as for catalysis. PMID:20660773

Development and Testing of Shingle-type Solar Cell Modules

NASA Technical Reports Server (NTRS)

Shepard, N. F., Jr.

1979-01-01

The design, development, fabrication and testing of a shingle-type terrestrial solar cell module which produces 98 watts/sq m of exposed module area at 1 kW/sq m insolation and 61 C are reported. These modules make it possible to easily incorporate photovoltaic power generation into the sloping roofs of residential or commercial buildings by simply nailing the modules to the plywood roof sheathing. This design consists of nineteen series-connected 53 mm diameter solar cells arranged in a closely packed hexagon configuration. These cells are individually bonded to the embossed surface of a 3 mm thick thermally tempered hexagon-shaped piece of glass. Polyvinyl butyral is used as the laminating adhesive.

Topological Quantum Phase Transitions in Two-Dimensional Hexagonal Lattice Bilayers

NASA Astrophysics Data System (ADS)

Zhai, Xuechao; Jin, Guojun

2013-09-01

Since the successful fabrication of graphene, two-dimensional hexagonal lattice structures have become a research hotspot in condensed matter physics. In this short review, we theoretically focus on discussing the possible realization of a topological insulator (TI) phase in systems of graphene bilayer (GBL) and boron nitride bilayer (BNBL), whose band structures can be experimentally modulated by an interlayer bias voltage. Under the bias, a band gap can be opened in AB-stacked GBL but is still closed in AA-stacked GBL and significantly reduced in AA- or AB-stacked BNBL. In the presence of spin-orbit couplings (SOCs), further demonstrations indicate whether the topological quantum phase transition can be realized strongly depends on the stacking orders and symmetries of structures. It is observed that a bulk band gap can be first closed and then reopened when the Rashba SOC increases for gated AB-stacked GBL or when the intrinsic SOC increases for gated AA-stacked BNBL. This gives a distinct signal for a topological quantum phase transition, which is further characterized by a jump of the ℤ2 topological invariant. At fixed SOCs, the TI phase can be well switched by the interlayer bias and the phase boundaries are precisely determined. For AA-stacked GBL and AB-stacked BNBL, no strong TI phase exists, regardless of the strength of the intrinsic or Rashba SOCs. At last, a brief overview is given on other two-dimensional hexagonal materials including silicene and molybdenum disulfide bilayers.

B38: an all-boron fullerene analogue

NASA Astrophysics Data System (ADS)

Lv, Jian; Wang, Yanchao; Zhu, Li; Ma, Yanming

2014-09-01

Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (~2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue.Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (~2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr01846j

Interface reconstruction with emerging charge ordering in hexagonal manganite

PubMed Central

Xu, Changsong; Han, Myung-Geun; Bao, Shanyong; Nan, Cewen; Bellaiche, Laurent

2018-01-01

Multiferroic materials, which simultaneously have multiple orderings, hold promise for use in the next generation of memory devices. We report a novel self-assembled MnO double layer forming at the interface between a multiferroic YMnO3 film and a c-Al2O3 substrate. The crystal structures and the valence states of this MnO double layer were studied by atomically resolved scanning transmission electron microscopy and spectroscopy, as well as density functional theory (DFT) calculations. A new type of charge ordering has been identified within this MnO layer, which also contributes to a polarization along the [001] direction. DFT calculations further establish the occurrence of multiple couplings between charge and lattice in this novel double layer, in addition to the polarization in nearby YMnO3 single layer. The interface reconstruction reported here creates a new playground for emergent physics, such as giant ferroelectricity and strong magnetoelectric coupling, in manganite systems. PMID:29795782

A Double-Negative Metamaterial-Inspired Mobile Wireless Antenna for Electromagnetic Absorption Reduction.

PubMed

Alam, Touhidul; Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2015-07-29

A double-negative metamaterial-inspired antenna is presented for mobile wireless applications. The antenna consists of a semi-circular radiating patch and a 3 × 4 hexagonal shaped metamaterial unit cell array in the ground plane. The antenna is fed with a 50 Ω microstrip feed line. The electric dimensions of the proposed antenna are 0.20λ × 0.26λ × 0.004λ, at the low-end frequency. The proposed antenna achieves a -10 dB impedance with a bandwidth of 2.29 GHz at the lower band and 1.28 GHz at the upper band and can operate for most of the mobile applications such as upper GSM bands, WiMAX, Bluetooth, and wireless local area network (WLAN) frequency bands. The focused novelties of the proposed antenna are its small size, multi-standard operating bands, and electromagnetic absorption reduction at all the operating frequencies using the double-negative metamaterial ground plane.

Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates

DOE PAGES

Farmer, James Matthew; Boatner, Lynn A.; Chakoumakos, Bryan C.; ...

2016-01-01

When appropriately activated, alkali rare-earth double phosphates of the form: M 3RE(PO 4) 2 (where M denotes an alkali metal and RE represents either a rare-earth element or Y or Sc) are of interest for use as inorganic scintillators for radiation detection at relatively long optical emission wavelengths. These compounds exhibit layered crystal structures whose symmetry properties depend on the relative sizes of the rare-earth and alkali-metal cations. Single-crystal X-ray and powder neutron diffraction methods were used here to refine the structures of the series of rare-earth double phosphate compounds: K 3RE(PO 4) 2 with RE = Lu, Er, Ho,more » Dy, Gd, Nd, Ce, plus Y and Sc - as well as the compounds: A 3Lu(PO 4) 2, with A = Rb, and Cs. The double phosphate K 3Lu(PO 4) 2 was reported and structurally refined previously. This material had a hexagonal unit cell at room temperature with the Lu ion six-fold coordinated with oxygen atoms of the surrounding phosphate groups. Additionally two lower-temperature phases were observed for K 3Lu(PO 4) 2. The first phase transition to a monoclinic P21/m phase occurred at ~230 K, and the Lu ion retained its six-fold coordination. The second K 3Lu(PO 4) 2 phase transition occurred at ~130 K. The P21/m space group symmetry was retained, however, one of the phosphate groups rotated to increase the oxygen coordination number of Lu from six to seven. This structure then became isostructural with the room-temperature form of the compound K 3Yb(PO 4) 2 reported here that also exhibits an additional high-temperature phase which occurs at T = 120 °C with a transformation to hexagonal P-3 space group symmetry and a Yb-ion coordination number reduction from seven to six. This latter result was confirmed using EXAFS. The single-crystal growth methods structural systematics, and thermal expansion properties of the present series of alkali rare-earth double phosphates, as determined by X-ray and neutron diffraction methods, are treated here.« less

Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farmer, James Matthew; Boatner, Lynn A.; Chakoumakos, Bryan C.

When appropriately activated, alkali rare-earth double phosphates of the form: M 3RE(PO 4) 2 (where M denotes an alkali metal and RE represents either a rare-earth element or Y or Sc) are of interest for use as inorganic scintillators for radiation detection at relatively long optical emission wavelengths. These compounds exhibit layered crystal structures whose symmetry properties depend on the relative sizes of the rare-earth and alkali-metal cations. Single-crystal X-ray and powder neutron diffraction methods were used here to refine the structures of the series of rare-earth double phosphate compounds: K 3RE(PO 4) 2 with RE = Lu, Er, Ho,more » Dy, Gd, Nd, Ce, plus Y and Sc - as well as the compounds: A 3Lu(PO 4) 2, with A = Rb, and Cs. The double phosphate K 3Lu(PO 4) 2 was reported and structurally refined previously. This material had a hexagonal unit cell at room temperature with the Lu ion six-fold coordinated with oxygen atoms of the surrounding phosphate groups. Additionally two lower-temperature phases were observed for K 3Lu(PO 4) 2. The first phase transition to a monoclinic P21/m phase occurred at ~230 K, and the Lu ion retained its six-fold coordination. The second K 3Lu(PO 4) 2 phase transition occurred at ~130 K. The P21/m space group symmetry was retained, however, one of the phosphate groups rotated to increase the oxygen coordination number of Lu from six to seven. This structure then became isostructural with the room-temperature form of the compound K 3Yb(PO 4) 2 reported here that also exhibits an additional high-temperature phase which occurs at T = 120 °C with a transformation to hexagonal P-3 space group symmetry and a Yb-ion coordination number reduction from seven to six. This latter result was confirmed using EXAFS. The single-crystal growth methods structural systematics, and thermal expansion properties of the present series of alkali rare-earth double phosphates, as determined by X-ray and neutron diffraction methods, are treated here.« less

Synthesis, anion exchange, and delamination of Co-Al layered double hydroxide: assembly of the exfoliated nanosheet/polyanion composite films and magneto-optical studies.

PubMed

Liu, Zhaoping; Ma, Renzhi; Osada, Minoru; Iyi, Nobuo; Ebina, Yasuo; Takada, Kazunori; Sasaki, Takayoshi

2006-04-12

This paper describes a systematic study on the synthesis, anion exchange, and delamination of Co-Al layered double hydroxide (LDH), with the aim of achieving fabrication and clarifying the properties of LDH nanosheet/polyanion composite films. Co-Al-CO3 LDH hexagonal platelets of 4 mum in lateral size were synthesized by the urea method under optimized reaction conditions. The as-prepared CO3(2-)-LDH was converted to Cl- -LDH by treating with a NaCl-HCl mixed solution, retaining its high crystallinity and hexagonal platelike morphology. LDHs intercalated with a variety of anions (such as NO3-, ClO4-, acetate, lactate, dodecyl sulfate, and oleate) were further prepared from Cl- -LDH via an anion-exchange process employing corresponding salts. Exchanged products in various anion forms were found to show different delamination behaviors in formamide. Among them, best results were observed for NO3- -LDH in terms of the exfoliating degree and the quality of the exfoliated nanosheets. The delamination gave a pink transparent suspension containing well-defined nanosheets with lateral sizes of up to 2 microm. The resulting nanosheets were assembled layer-by-layer with an anionic polymer, poly(sodium styrene 4-sulfonate) (PSS), onto quartz glass substrates to produce composite films. Magnetic circular dichroism (MCD) measurements revealed that the assembled multilayer films exhibited an interesting magneto-optical response.

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates.

PubMed

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, J Kevin; Jain, Manish; Zheng, Shijian; Mara, Nathan A; Beyerlein, Irene J

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. We demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200 C, which is 0.5 times its homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.

Irradiation subassembly

DOEpatents

Seim, O.S.; Filewicz, E.C.; Hutter, E.

1973-10-23

An irradiation subassembly for use in a nuclear reactor is described which includes a bundle of slender elongated irradiation -capsules or fuel elements enclosed by a coolant tube and having yieldable retaining liner between the irradiation capsules and the coolant tube. For a hexagonal bundle surrounded by a hexagonal tube the yieldable retaining liner may consist either of six segments corresponding to the six sides of the tube or three angular segments each corresponding in two adjacent sides of the tube. The sides of adjacent segments abut and are so cut that metal-tometal contact is retained when the volume enclosed by the retaining liner is varied and Springs are provided for urging the segments toward the center of the tube to hold the capsules in a closely packed configuration. (Official Gazette)

Exact solution of two collinear cracks normal to the boundaries of a 1D layered hexagonal piezoelectric quasicrystal

NASA Astrophysics Data System (ADS)

Zhou, Y.-B.; Li, X.-F.

2018-07-01

The electroelastic problem related to two collinear cracks of equal length and normal to the boundaries of a one-dimensional hexagonal piezoelectric quasicrystal layer is analysed. By using the finite Fourier transform, a mixed boundary value problem is solved when antiplane mechanical loading and inplane electric loading are applied. The problem is reduce to triple series equations, which are then transformed to a singular integral equation. For uniform remote loading, an exact solution is obtained in closed form, and explicit expressions for the electroelastic field are determined. The intensity factors of the electroelastic field and the energy release rate at the inner and outer crack tips are given and presented graphically.

The Role of Hexon Protein as a Molecular Mold in Patterning the Protein IX Organization in Human Adenoviruses.

PubMed

Reddy, Vijay S

2017-09-01

Adenoviruses are respiratory, ocular and enteric pathogens that form complex capsids, which are assembled from seven different structural proteins and composed of several core proteins that closely interact with the packaged dsDNA genome. The recent near-atomic resolution structures revealed that the interlacing continuous hexagonal network formed by the protein IX molecules is conserved among different human adenoviruses (HAdVs), but not in non-HAdVs. In this report, we propose a distinct role for the hexon protein as a "molecular mold" in enabling the formation of such hexagonal protein IX network that has been shown to preserve the stability and infectivity of HAdVs. Copyright © 2017 Elsevier Ltd. All rights reserved.

Hexagonal and prismatic nanowalled ZnO microboxes.

PubMed

Zhao, Fenghua; Lin, Wenjiao; Wu, Mingmei; Xu, Ningsheng; Yang, Xianfeng; Tian, Z Ryan; Su, Qiang

2006-04-17

We hereby report hydrothermal syntheses of new microstructures of semiconducting ZnO. Single-crystalline prismatic ZnO microboxes formed by nanowalls and hexagonal hollow microdisks closed by plates with micron-sized inorganic fullerene-like structures have been made in a base-free medium through a one-step hydrothermal synthesis with the help of n-butanol (NB). Structures and morphologies of the products were confirmed by results from powder X-ray diffraction and scanning electron microscopy. NB has been found to play a crucial role in the growth of these hollow structures. It is indicated that these hollow ZnO crystals were grown from redissolution of interiors. These ZnO microboxes exhibit a band emission in the visible range, implying the possession of a high content of defects.

Solid-to-fluid – like DNA transition in viruses facilitates infection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Ting; Sae-Ueng, Udom; Li, Dong

2014-10-14

Releasing the packaged viral DNA into the host cell is an essential process to initiate viral infection. In many double-stranded DNA bacterial viruses and herpesviruses, the tightly packaged genome is hexagonally ordered and stressed in the protein shell, called the capsid. DNA condensed in this state inside viral capsids has been shown to be trapped in a glassy state, with restricted molecular motion in vitro. This limited intracapsid DNA mobility is caused by the sliding friction between closely packaged DNA strands, as a result of the repulsive interactions between the negative charges on the DNA helices. It had been unclearmore » how this rigid crystalline structure of the viral genome rapidly ejects from the capsid, reaching rates of 60,000 bp/s. Through a combination of single- molecule and bulk techniques, we determined how the structure and energy of the encapsidated DNA in phage λ regulates the mobility required for its ejection. Our data show that packaged λ -DNA undergoes a solid-to-fluid – like disordering transition as a function of temperature, resultin g locally in less densely packed DNA, reducing DNA – DNA repulsions. This p rocess leads to a sig- nificant increase in genome mobility or fluidity, which facilitates genome release at temperatures close to that of viral infection (37 °C), suggesting a remarkab le physical adaptation of bac- terial viruses to the environment of Escherichia coli cells in a human host.« less

Fast synthesis of multilayer carbon nanotubes from camphor oil as an energy storage material.

PubMed

TermehYousefi, Amin; Bagheri, Samira; Shinji, Kawasaki; Rouhi, Jalal; Rusop Mahmood, Mohamad; Ikeda, Shoichiro

2014-01-01

Among the wide range of renewable energy sources, the ever-increasing demand for electricity storage represents an emerging challenge. Utilizing carbon nanotubes (CNTs) for energy storage is closely being scrutinized due to the promising performance on top of their extraordinary features. In this work, well-aligned multilayer carbon nanotubes were successfully synthesized on a porous silicon (PSi) substrate in a fast process using renewable natural essential oil via chemical vapor deposition (CVD). Considering the influx of vaporized multilayer vertical carbon nanotubes (MVCNTs) to the PSi, the diameter distribution increased as the flow rate decreased in the reactor. Raman spectroscopy results indicated that the crystalline quality of the carbon nanotubes structure exhibits no major variation despite changes in the flow rate. Fourier transform infrared (FT-IR) spectra confirmed the hexagonal structure of the carbon nanotubes because of the presence of a peak corresponding to the carbon double bond. Field emission scanning electron microscopy (FESEM) images showed multilayer nanotubes, each with different diameters with long and straight multiwall tubes. Moreover, the temperature programmed desorption (TPD) method has been used to analyze the hydrogen storage properties of MVCNTs, which indicates that hydrogen adsorption sites exist on the synthesized multilayer CNTs.

Fast Synthesis of Multilayer Carbon Nanotubes from Camphor Oil as an Energy Storage Material

PubMed Central

TermehYousefi, Amin; Bagheri, Samira; Shinji, Kawasaki; Rouhi, Jalal; Rusop Mahmood, Mohamad; Ikeda, Shoichiro

2014-01-01

Among the wide range of renewable energy sources, the ever-increasing demand for electricity storage represents an emerging challenge. Utilizing carbon nanotubes (CNTs) for energy storage is closely being scrutinized due to the promising performance on top of their extraordinary features. In this work, well-aligned multilayer carbon nanotubes were successfully synthesized on a porous silicon (PSi) substrate in a fast process using renewable natural essential oil via chemical vapor deposition (CVD). Considering the influx of vaporized multilayer vertical carbon nanotubes (MVCNTs) to the PSi, the diameter distribution increased as the flow rate decreased in the reactor. Raman spectroscopy results indicated that the crystalline quality of the carbon nanotubes structure exhibits no major variation despite changes in the flow rate. Fourier transform infrared (FT-IR) spectra confirmed the hexagonal structure of the carbon nanotubes because of the presence of a peak corresponding to the carbon double bond. Field emission scanning electron microscopy (FESEM) images showed multilayer nanotubes, each with different diameters with long and straight multiwall tubes. Moreover, the temperature programmed desorption (TPD) method has been used to analyze the hydrogen storage properties of MVCNTs, which indicates that hydrogen adsorption sites exist on the synthesized multilayer CNTs. PMID:25258714

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perreault, Christopher S.; Velisavljevic, Nenad; Samudrala, Gopi K.

Cerium-12at%Praseodymium(Ce 0.88Pr 0.12) and Ce-50at%Praseodymium(Ce 0.50Pr 0.50) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88Pr 0.12 alloy at 1.5 GPa and 18 GPamore » with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.« less

Effect of amorphous lamella on the crack propagation behavior of crystalline Mg/amorphous Mg-Al nanocomposites

NASA Astrophysics Data System (ADS)

Hai-Yang, Song; Yu-Long, Li

2016-02-01

The effects of amorphous lamella on the crack propagation behavior in crystalline/amorphous (C/A) Mg/Mg-Al nanocomposites under tensile loading are investigated using the molecular dynamics simulation method. The sample with an initial crack of orientation [0001] is considered here. For the nano-monocrystal Mg, the crack growth exhibits brittle cleavage. However, for the C/A Mg/Mg-Al nanocomposites, the ‘double hump’ behavior can be observed in all the stress-strain curves regardless of the amorphous lamella thickness. The results indicate that the amorphous lamella plays a critical role in the crack deformation, and it can effectively resist the crack propagation. The above mentioned crack deformation behaviors are also disclosed and analyzed in the present work. The results here provide a strategy for designing the high-performance hexagonal-close-packed metal and alloy materials. Project supported by the National Natural Science Foundation of China (Grant Nos. 11372256 and 11572259), the 111 Project (Grant No. B07050), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-1046), and the Program for New Scientific and Technological Star of Shaanxi Province, China (Grant No. 2012KJXX-39).

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

DOE PAGES

Perreault, Christopher S.; Velisavljevic, Nenad; Samudrala, Gopi K.; ...

2018-06-08

Cerium-12at%Praseodymium(Ce 0.88Pr 0.12) and Ce-50at%Praseodymium(Ce 0.50Pr 0.50) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88Pr 0.12 alloy at 1.5 GPa and 18 GPamore » with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.« less

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

NASA Technical Reports Server (NTRS)

Paik, Sun M.; Yoo, Sung M.; Namkung, Min; Wincheski, Russell A.; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

NASA Astrophysics Data System (ADS)

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; Zinkle, Steven J.; Bei, Hongbin; Lang, Maik; Ewing, Rodney C.; Mao, Wendy L.

2017-05-01

High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

Design, fabrication, test, and qualification and price analysis of third generation design solar cell modules

NASA Astrophysics Data System (ADS)

Shepard, N. F.

1980-03-01

The Block 4 shingle type module makes it possible to apply a photovoltaic array to the sloping roof of a residential building by simply nailing the overlapping hexagon shaped shingles to the plywood roof sheathing. This third-generation shingle module design consists of nineteen series connected 100 mm diameter solar cells which are arranged in a closely packed hexagon configuration to provide in excess of 75 watts/sq m of exposed module area under standard operating conditions. The solar cells are individually bonded to the embossed underside of a 4.4 mm thick thermally tempered piece of glass. An experimental silicone pottant was used as the transparent bonding adhesive between the cells and glass. The semi-flexible portion of each shingle module is a composite laminate construction consisting of an outer layer of FLEXSEAL bonded to an inner core of closed cell polyethylene foam. Silaprene is used as the substrate laminating adhesive. The module design has satisfactorily survived qualification testing program which includes 50 thermal cycles between -40 and +90 C, a seven day temperature-humidity exposure test, and a wind resistance test.

Intragranular twinning, detwinning, and twinning-like lattice reorientation in magnesium alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Wei; Gao, Yanfei; Li, Nan

2016-12-01

Deformation twinning plays a critical role on improving metals or alloys ductility, especially for hexagonal close-packed materials with low symmetry crystal structure. A rolled Mg alloy was selected as a model system to investigate the extension twinning behaviors and characteristics of parent-twin interactions by nondestructive in situ 3D synchrotron X-ray microbeam diffraction. Besides twinning-detwinning process, the "twinning-like" lattice reorientation process was captured within an individual grain inside a bulk material during the strain reversal. The distributions of parent, twin, and reorientated grains and sub-micron level strain variation across the twin boundary are revealed. A theoretical calculation of the lattice strainmore » confirms that the internal strain distribution in parent and twinned grains correlates with the experimental setup, grain orientation of parent, twin, and surrounding grains, as well as the strain path changes. The study suggests a novel deformation mechanism within the hexagonal close-packed structure that cannot be determined from surface-based characterization methods. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

Design, fabrication, test, and qualification and price analysis of third generation design solar cell modules

NASA Technical Reports Server (NTRS)

Shepard, N. F.

1980-01-01

The Block 4 shingle type module makes it possible to apply a photovoltaic array to the sloping roof of a residential building by simply nailing the overlapping hexagon shaped shingles to the plywood roof sheathing. This third-generation shingle module design consists of nineteen series connected 100 mm diameter solar cells which are arranged in a closely packed hexagon configuration to provide in excess of 75 watts/sq m of exposed module area under standard operating conditions. The solar cells are individually bonded to the embossed underside of a 4.4 mm thick thermally tempered piece of glass. An experimental silicone pottant was used as the transparent bonding adhesive between the cells and glass. The semi-flexible portion of each shingle module is a composite laminate construction consisting of an outer layer of FLEXSEAL bonded to an inner core of closed cell polyethylene foam. Silaprene is used as the substrate laminating adhesive. The module design has satisfactorily survived qualification testing program which includes 50 thermal cycles between -40 and +90 C, a seven day temperature-humidity exposure test, and a wind resistance test.

The self-organization of grid cells in 3D

PubMed Central

Stella, Federico; Treves, Alessandro

2015-01-01

Do we expect periodic grid cells to emerge in bats, or perhaps dolphins, exploring a three-dimensional environment? How long will it take? Our self-organizing model, based on ring-rate adaptation, points at a complex answer. The mathematical analysis leads to asymptotic states resembling face centered cubic (FCC) and hexagonal close packed (HCP) crystal structures, which are calculated to be very close to each other in terms of cost function. The simulation of the full model, however, shows that the approach to such asymptotic states involves several sub-processes over distinct time scales. The smoothing of the initially irregular multiple fields of individual units and their arrangement into hexagonal grids over certain best planes are observed to occur relatively quickly, even in large 3D volumes. The correct mutual orientation of the planes, though, and the coordinated arrangement of different units, take a longer time, with the network showing no sign of convergence towards either a pure FCC or HCP ordering. DOI: http://dx.doi.org/10.7554/eLife.05913.001 PMID:25821989

Grain size constraints on twin expansion in hexagonal close packed crystals

DOE PAGES

Kumar, Mariyappan Arul; Beyerlein, Irene Jane; Tome, Carlos N.

2016-10-20

Deformation twins are stress-induced transformed domains of lamellar shape that form when polycrystalline hexagonal close packed metals, like Mg, are strained. Several studies have reported that the propensity of deformation twinning reduces as grain size decreases. Here, we use a 3D crystal plasticity based micromechanics model to calculate the effect of grain size on the driving forces responsible for expanding twin lamellae. The calculations reveal that constraints from the neighboring grain where the grain boundary and twin lamella meet induce a stress reversal in the twin lamella. A pronounced grain size effect arises as reductions in grain size cause thesemore » stress-reversal fields from twin/grain boundary junctions to affect twin growth. We further show that the severity of this neighboring grain constraint depends on the crystallographic orientation and plastic response of the neighboring grain. We show that these stress-reversal fields from twin/grain boundary junctions will affect twin growth, below a critical parent grain size. Finally, these results reveal an unconventional yet influential role that grain size and grain neighbors can play on deformation twinning.« less

A nanoporous gold membrane for sensing applications

PubMed Central

Oo, Swe Zin; Silva, Gloria; Carpignano, Francesca; Noual, Adnane; Pechstedt, Katrin; Mateos, Luis; Grant-Jacob, James A.; Brocklesby, Bill; Horak, Peter; Charlton, Martin; Boden, Stuart A.; Melvin, Tracy

2016-01-01

Design and fabrication of three-dimensionally structured, gold membranes containing hexagonally close-packed microcavities with nanopores in the base, are described. Our aim is to create a nanoporous structure with localized enhancement of the fluorescence or Raman scattering at, and in the nanopore when excited with light of approximately 600 nm, with a view to provide sensitive detection of biomolecules. A range of geometries of the nanopore integrated into hexagonally close-packed assemblies of gold micro-cavities was first evaluated theoretically. The optimal size and shape of the nanopore in a single microcavity were then considered to provide the highest localized plasmon enhancement (of fluorescence or Raman scattering) at the very center of the nanopore for a bioanalyte traversing through. The optimized design was established to be a 1200 nm diameter cavity of 600 nm depth with a 50 nm square nanopore with rounded corners in the base. A gold 3D-structured membrane containing these sized microcavities with the integrated nanopore was successfully fabricated and ‘proof of concept’ Raman scattering experiments are described. PMID:26973809

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wahab, Rizwan; Ansari, S.G.; Kim, Y.S.

Synthesis of flower-shaped ZnO nanostructures composed of hexagonal ZnO nanorods was achieved by the solution process using zinc acetate dihydrate and sodium hydroxide at very low temperature of 90 deg. C in 30 min. The individual nanorods are of hexagonal shape with sharp tip, and base diameter of about 300-350 nm. Detailed structural characterizations demonstrate that the synthesized products are single crystalline with the wurtzite hexagonal phase, grown along the [0 0 0 1] direction. The IR spectrum shows the standard peak of zinc oxide at 523 cm{sup -1}. Raman scattering exhibits a sharp and strong E{sub 2} mode atmore » 437 cm{sup -1} which further confirms the good crystallinity and wurtzite hexagonal phase of the grown nanostructures. The photoelectron spectroscopic measurement shows the presence of Zn, O, C, zinc acetate and Na. The binding energy ca. 1021.2 eV (Zn 2p{sub 3/2}) and 1044.3 eV (Zn 2p{sub 1/2}), are found very close to the standard bulk ZnO binding energy values. The O 1s peak is found centered at 531.4 eV with a shoulder at 529.8 eV. Room-temperature photoluminescence (PL) demonstrate a strong and dominated peak at 381 nm with a suppressed and broad green emission at 515 nm, suggests that the flower-shaped ZnO nanostructures have good optical properties with very less structural defects.« less

Rotating non-Boussinesq Rayleigh-Benard convection

NASA Astrophysics Data System (ADS)

Moroz, Vadim Vladimir

This thesis makes quantitative predictions about the formation and stability of hexagonal and roll patterns in convecting system unbounded in horizontal direction. Starting from the Navier-Stokes, heat and continuity equations, the convection problem is then reduced to normal form equations using equivariant bifurcation theory. The relative stabilities of patterns lying on a hexagonal lattice in Fourier space are then determined using appropriate amplitude equations, with coefficients obtained via asymptotic expansion of the governing partial differential equations, with the conducting state being the base state, and the control parameter and the non-Boussinesq effects being small. The software package Mathematica was used to calculate amplitude coefficients of the appropriate coupled Ginzburg-Landau equations for the rigid-rigid and free-free case. A Galerkin code (initial version of which was written by W. Pesch et al.) is used to determine pattern stability further from onset and for strongly non-Boussinesq fluids. Specific predictions about the stability of hexagon and roll patterns for realistic experimental conditions are made. The dependence of the stability of the convective patterns on the Rayleigh number, planform wavenumber and the rotation rate is studied. Long- and shortwave instabilities, both steady and oscillatory, are identified. For small Prandtl numbers oscillatory sideband instabilities are found already very close to onset. A resonant mode interaction in hexagonal patterns arising in non-Boussinesq Rayleigh-Benard convection is studied using symmetry group methods. The lowest-order coupling terms for interacting patterns are identified. A bifurcation analysis of the resulting system of equations shows that the bifurcation is transcritical. Stability properties of resulting patterns are discussed. It is found that for some fluid properties the traditional hexagon convection solution does not exist. Analytical results are supported by numerical solutions of the convection equations using the Galerkin procedure and a Floquet analysis.

Mach Cones in a Coulomb Lattice and a Dusty Plasma

NASA Astrophysics Data System (ADS)

Samsonov, D.; Goree, J.; Ma, Z. W.; Bhattacharjee, A.; Thomas, H. M.; Morfill, G. E.

1999-11-01

Mach cones, or V-shaped disturbances created by supersonic objects, have been detected in a two-dimensional Coulomb crystal. Electrically charged microspheres levitated in a glow-discharge plasma formed a dusty plasma, with particles arranged in a hexagonal lattice in a horizontal plane. Beneath this lattice plane, a sphere moved faster than the lattice sound speed. Mach cones were double, first compressive then rarefactive, due to the strongly coupled crystalline state. Molecular dynamics simulations using a Yukawa potential also show multiple Mach cones.

The phosphorylation site in double helical amylopectin as investigated by a combined approach using chemical synthesis, crystallography and molecular modeling.

PubMed

Engelsen, Søren Balling; Madsen, Anders Østergaard; Blennow, Andreas; Motawia, Mohammed Saddik; Møller, Birger Lindberg; Larsen, Sine

2003-04-24

The only known in planta substitution of starch is phosphorylation. Whereas the function of starch phosphorylation is poorly understood, phosphorylated starch possesses improved functionality in vitro. Molecular models of native crystalline starch are currently being developed and the starch phosphorylating enzyme has recently been discovered. Accordingly, it is desirable to obtain a more exact description of the molecular structures of phosphorylated starch. We have determined the crystal structure of methyl alpha-D-glucopyranoside 6-O-phosphate as its potassium salt which is thought to be the starch phosphate counterion in vivo. From this structure and previously known glucophosphate structures we describe the possible 6-O-phosphate geometries and through modeling extrapolate the results to the double helical structure of the crystalline part of amylopectin. The geometries of the existing crystal structures of 6-O-phosphate groups were found to belong to two main adiabatic valleys. One of these conformations could be fitted into the double helical amylopectin part without perturbing the double helical amylopectin structure and without creating steric problems for the hexagonal chain-chain packing.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsu, Chih-Hao; Yue, Kan; Wang, Jing

Controlling self-assembled nanostructures in thin films allows the bottom-up fabrication of ordered nanoscale patterns. Here we report the unique thickness-dependent phase behavior in thin films of a bolaform-like giant surfactant, which consists of butyl- and hydroxyl-functionalized polyhedral oligomeric silsesquioxane (BPOSS and DPOSS) cages telechelically located at the chain ends of a polystyrene (PS) chain with 28 repeating monomers on average. In the bulk, BPOSS-PS28-DPOSS forms a double gyroid (DG) phase. Both grazing incidence small angle X-ray scattering and transmission electron microscopy techniques are combined to elucidate the thin film structures. Interestingly, films with thicknesses thinner than 200 nm exhibit anmore » irreversible phase transition from hexagonal perforated layer (HPL) to compressed hexagonally packed cylinders (c-HEX) at 130 °C, while films with thickness larger than 200 nm show an irreversible transition from HPL to DG at 200 °C. The thickness-controlled transition pathway suggests possibilities to obtain diverse patterns via thin film self-assembly.« less

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Speech Recognition Using Neural Nets and Dynamic Time Warping

DTIC Science & Technology

1988-12-01

flost tmap [~J20J0[16J; mnt r, Ci: double diet ; double minimum =99M9.9; for (r =0; r < fysize ; ri-i-){ for (c =0; c f xeize ; c+ +){ diet 6 .0; for...i)[1] = (location[iflO] 0); Lmindist (I map, inp, close) double inp[16J; mrt close [2] float tmap [20(201[161 double diet ; double minimum 9.99e31

Nanoparticles of CdI 2 with closed cage structures obtained via electron-beam irradiation

NASA Astrophysics Data System (ADS)

Sallacan, N.; Popovitz-Biro, R.; Tenne, R.

2003-06-01

Nanoparticles of various layered compounds were shown to form closed cage or nanotubular structures, which were designated as inorganic fullerene-like ( IF) materials. In particular, closed cage structures and nanotubes were synthesized from NiCl 2 and CdCl 2 in the past. In the present work IF-CdI 2 nanoparticles were synthesized by electron-beam irradiation of the source powder leading to evaporation and subsequent recrystallization into closed nanoparticles with a non-hollow core. This process created polyhedral nanoparticles with hexagonal or elongated rectangular characters. Consistent with previous observations, this study shows that the seamless structure of the IF materials can stabilize phases, which are otherwise unstable under the electron-beam irradiation.

Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression.

PubMed

Mundy, Christopher J; Curioni, Alessandro; Goldman, Nir; Will Kuo, I-F; Reed, Evan J; Fried, Laurence E; Ianuzzi, Marcella

2008-05-14

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 kms (longitudinal stress>130 GPa), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates

DOE PAGES

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, Jon Kevin Scott; ...

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. Here, we demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200°C, which is 0.5 times itsmore » homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.« less

Polarized Radiative Transfer of a Cirrus Cloud Consisting of Randomly Oriented Hexagonal Ice Crystals: The 3 x 3 Approximation for Non-Spherical Particles

NASA Technical Reports Server (NTRS)

Stamnes, S.; Ou, S. C.; Lin, Z.; Takano, Y.; Tsay, S. C.; Liou, K.N.; Stamnes, K.

2016-01-01

The reflection and transmission of polarized light for a cirrus cloud consisting of randomly oriented hexagonal columns were calculated by two very different vector radiative transfer models. The forward peak of the phase function for the ensemble-averaged ice crystals has a value of order 6 x 10(exp 3) so a truncation procedure was used to help produce numerically efficient yet accurate results. One of these models, the Vectorized Line-by-Line Equivalent model (VLBLE), is based on the doubling- adding principle, while the other is based on a vector discrete ordinates method (VDISORT). A comparison shows that the two models provide very close although not entirely identical results, which can be explained by differences in treatment of single scattering and the representation of the scattering phase matrix. The relative differences in the reflected I and Q Stokes parameters are within 0.5 for I and within 1.5 for Q for all viewing angles. In 1971 Hansen showed that for scattering by spherical particles the 3 x 3 approximation is sufficient to produce accurate results for the reflected radiance I and the degree of polarization (DOP), and he conjectured that these results would hold also for non-spherical particles. Simulations were conducted to test Hansen's conjecture for the cirrus cloud particles considered in this study. It was found that the 3 x 3 approximation also gives accurate results for the transmitted light, and for Q and U in addition to I and DOP. For these non-spherical ice particles the 3 x 3 approximation leads to an absolute error 2 x 10(exp -6) for the reflected and transmitted I, Q and U Stokes parameters. Hence, it appears to be an excellent approximation, which significantly reduces the computational complexity and burden required for multiple scattering calculations.

Polarized radiative transfer of a cirrus cloud consisting of randomly oriented hexagonal ice crystals: The 3×3 approximation for non-spherical particles

NASA Astrophysics Data System (ADS)

Stamnes, S.; Ou, S. C.; Lin, Z.; Takano, Y.; Tsay, S. C.; Liou, K. N.; Stamnes, K.

2017-05-01

The reflection and transmission of polarized light for a cirrus cloud consisting of randomly oriented hexagonal columns were calculated by two very different vector radiative transfer models. The forward peak of the phase function for the ensemble-averaged ice crystals has a value of order 6 ×103 so a truncation procedure was used to help produce numerically efficient yet accurate results. One of these models, the Vectorized Line-by-Line Equivalent model (VLBLE), is based on the doubling-adding principle, while the other is based on a vector discrete ordinates method (VDISORT). A comparison shows that the two models provide very close although not entirely identical results, which can be explained by differences in treatment of single scattering and the representation of the scattering phase matrix. The relative differences in the reflected I and Q Stokes parameters are within 0.5% for I and within 1.5% for Q for all viewing angles. In 1971 Hansen [1] showed that for scattering by spherical particles the 3×3 approximation is sufficient to produce accurate results for the reflected radiance I and the degree of polarization (DOP), and he conjectured that these results would hold also for non-spherical particles. Simulations were conducted to test Hansen's conjecture for the cirrus cloud particles considered in this study. It was found that the 3×3 approximation also gives accurate results for the transmitted light, and for Q and U in addition to I and DOP. For these non-spherical ice particles the 3×3 approximation leads to an absolute error < 2 ×10-6 for the reflected and transmitted I, Q and U Stokes parameters. Hence, it appears to be an excellent approximation, which significantly reduces the computational complexity and burden required for multiple scattering calculations.

Nd3+-doped soft glass double-clad fibers with a hexagonal inner cladding

NASA Astrophysics Data System (ADS)

Wang, Longfei; He, Dongbing; Hu, Lili; Chen, Danping

2015-04-01

The stack-and-draw technique was used to fabricate Nd3+-doped silicate and phosphate glass double-clad step-index fibers with a non-circular inner cladding. For the silicate fiber, a maximum output power of 7.7 W was obtained from a 94 cm fiber. An output power of 1.25 W was also realized with a short length fiber of 8 cm, confirming the application potential of this fiber in single frequency lasers and pulsed amplifiers where an efficient rare-earth-doped fiber with short length is desirable. For the phosphate fiber, a maximum output power of 2.78 W was obtained from a single-mode fiber with a core diameter of up to 35 μm.

Fabrication of a Stable New Polymorph Gold Nanowire with Sixfold Rotational Symmetry.

PubMed

Lee, Seonhee; Bae, Changdeuck; Lee, Jubok; Lee, Subin; Oh, Sang Ho; Kim, Jeongyong; Park, Gyeong-Su; Jung, Hyun Suk; Shin, Hyunjung

2018-04-01

Gold is known as the most noblest metal with only face-centered cubic (fcc) structure in ambient conditions. Here, stable hexagonal non-close-packed (ncp) gold nanowires (NWs), having a diameter of about 50 nm and aspect ratios of well over 400, are reported. Au NWs are grown in the confined system of nanotubular TiO 2 arrays via photoelectrochemical reduction of HAuCl 4 precursors. Some of the resulting Au NWs are proved to have sixfold rotational symmetry, observed by transmission electron microscopy tilting experiments. This new polymorph is identified as a hexagonal ncp-structure with lattice parameters of a = 2.884 Å and c = 7.150 Å, showing quite a large interplanar spacing (c/a ≈ 2.48). That is, Au atoms are close-packed along the ab plane, but each plane is not closely stacked along the c axis like in graphite. The structure is usually expected to be unstable, but the present ncp-2H gold is stable under ambient conditions and intense electron beam irradiation, and shows thermal stability up to 400 °C. Moreover, the resulting physical properties as a result of the corresponding change in electronic structures are investigated by comparing the optical properties of fcc and ncp-2H Au NWs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Double-Negative Metamaterial-Inspired Mobile Wireless Antenna for Electromagnetic Absorption Reduction

PubMed Central

Alam, Touhidul; Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2015-01-01

A double-negative metamaterial-inspired antenna is presented for mobile wireless applications. The antenna consists of a semi-circular radiating patch and a 3 × 4 hexagonal shaped metamaterial unit cell array in the ground plane. The antenna is fed with a 50 Ω microstrip feed line. The electric dimensions of the proposed antenna are 0.20λ × 0.26λ × 0.004λ, at the low-end frequency. The proposed antenna achieves a −10 dB impedance with a bandwidth of 2.29 GHz at the lower band and 1.28 GHz at the upper band and can operate for most of the mobile applications such as upper GSM bands, WiMAX, Bluetooth, and wireless local area network (WLAN) frequency bands. The focused novelties of the proposed antenna are its small size, multi-standard operating bands, and electromagnetic absorption reduction at all the operating frequencies using the double-negative metamaterial ground plane. PMID:28793474

Three-chain B{sub 6n+14} cages as possible precursors for the syntheses of boron fullerenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Haigang, E-mail: luhg@sxu.edu.cn; Li, Si-Dian

Using the first principle methods, we proposed a series of three-chain boron cages B{sub 6n+14} (n = 1–12) which are mainly built by fusing three boron semi-double-rings. Their simple geometric structures (approximate D{sub 3} or C{sub 3} symmetry) facilitate their bottom-up syntheses from the hexagonal B{sub 7} and the double-chain boron clusters, such as B{sub 2}, B{sub 4}, B{sub 6}, B{sub 8}H{sub 2}, B{sub 10}H{sub 2}, B{sub 12}H{sub 2}, and the double ring B{sub 20}. The spherical shapes of these three-chain boron cages show that they could be taken as the possible precursors to further synthesize the boron fullerenes, suchmore » as B{sub 80}. Therefore, these three-chain boron cages provide a possible synthesis pathway of the boron fullerenes from the experimentally synthesized small planar boron clusters.« less

Designed synthesis of double-stage two-dimensional covalent organic frameworks

PubMed Central

Chen, Xiong; Addicoat, Matthew; Jin, Enquan; Xu, Hong; Hayashi, Taku; Xu, Fei; Huang, Ning; Irle, Stephan; Jiang, Donglin

2015-01-01

Covalent organic frameworks (COFs) are an emerging class of crystalline porous polymers in which organic building blocks are covalently and topologically linked to form extended crystalline polygon structures, constituting a new platform for designing π-electronic porous materials. However, COFs are currently synthesised by a few chemical reactions, limiting the access to and exploration of new structures and properties. The development of new reaction systems that avoid such limitations to expand structural diversity is highly desired. Here we report that COFs can be synthesised via a double-stage connection that polymerises various different building blocks into crystalline polygon architectures, leading to the development of a new type of COFs with enhanced structural complexity and diversity. We show that the double-stage approach not only controls the sequence of building blocks but also allows fine engineering of pore size and shape. This strategy is widely applicable to different polymerisation systems to yield hexagonal, tetragonal and rhombus COFs with predesigned pores and π-arrays. PMID:26456081

Designed synthesis of double-stage two-dimensional covalent organic frameworks

NASA Astrophysics Data System (ADS)

Chen, Xiong; Addicoat, Matthew; Jin, Enquan; Xu, Hong; Hayashi, Taku; Xu, Fei; Huang, Ning; Irle, Stephan; Jiang, Donglin

2015-10-01

Covalent organic frameworks (COFs) are an emerging class of crystalline porous polymers in which organic building blocks are covalently and topologically linked to form extended crystalline polygon structures, constituting a new platform for designing π-electronic porous materials. However, COFs are currently synthesised by a few chemical reactions, limiting the access to and exploration of new structures and properties. The development of new reaction systems that avoid such limitations to expand structural diversity is highly desired. Here we report that COFs can be synthesised via a double-stage connection that polymerises various different building blocks into crystalline polygon architectures, leading to the development of a new type of COFs with enhanced structural complexity and diversity. We show that the double-stage approach not only controls the sequence of building blocks but also allows fine engineering of pore size and shape. This strategy is widely applicable to different polymerisation systems to yield hexagonal, tetragonal and rhombus COFs with predesigned pores and π-arrays.

Organic-inorganic hybrid nanocomposites based on chitosan derivatives and layered double hydroxides with intercalated phacolysin as ocular delivery system

NASA Astrophysics Data System (ADS)

Qin, Zhiguo; Zhang, Jie; Chi, Huibo; Cao, Feng

2015-12-01

This study was mainly aimed to evaluate the potential use of a novel ocular drug delivery system, organic-inorganic hybrid nanocomposites based on chitosan derivatives and layered double hydroxides (LDH). Organic polymers of chitosan-glutathione (CG) and pre-activated chitosan-glutathione (CG-2MNA) were successfully synthesized and characterized. LDH with intercalated phacolysin (PCL), including larger hexagonal LDH-PCL (Lh-LDH-PCL), larger spherical LDH-PCL (Ls-LDH-PCL), smaller hexagonal LDH-PCL (Sh-LDH-PCL), CG hybrid LDH-PCL (LDH-PCL-CG), and CG-2MNA hybrid LDH-PCL (LDH-PCL-CG-2MNA), were prepared. The nanocomposites with particle size of 107.2-274.9 nm were characterized by powder X-ray diffraction, Fourier transform infrared, transmission electron micrographs, etc. In vivo precorneal retention studies showed that the detectable time of all nanocomposites was prolonged from 2 to 6 h in comparison to PCL saline. Accordingly, the AUC0-6h values of Lh-LDH-PCL, Ls-LDH-PCL, Sh-LDH-PCL, LDH-PCL-CG, and LDH-PCL-CG-2MNA nanocomposites were increased by 2.27-, 2.08-, 3.08-, 4.67-, and 3.36-fold, respectively. The Draize test and hematoxylin and eosin staining demonstrated that modified LDH had no eye irritation after single and repeated administration. These results indicated that chitosan derivatives-LDH hybrid nanocomposite dispersion could be a promising ocular drug delivery system to improve precorneal retention time of drugs.

Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

NASA Astrophysics Data System (ADS)

Marcus, P. M.; Jona, F.

2005-05-01

A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

Transferable model of water with variable molecular size

NASA Astrophysics Data System (ADS)

Kiss, Péter T.; Baranyai, András

2011-06-01

By decreasing the steepness of the repulsive wing in the intermolecular potential, one can extend the applicability of a water model to the high pressure region. Exploiting this trivial possibility, we published a polarizable model of water which provided good estimations not only of gas clusters, ambient liquid, hexagonal ice, but ice VII at very high pressures as well [A. Baranyai and P. Kiss, J. Chem. Phys. 133, 144109 (2010), 10.1063/1.3490660]. This straightforward method works well provided the closest O-O distance is reasonably shorter in the high pressure phase than in hexagonal ice. If these O-O distances are close to each other and we fit the interactions to obtain an accurate picture of hexagonal ice, we underestimate the density of the high-pressure phases. This can be overcome if models use contracted molecules under high external pressure.In this paper we present a method, which is capable to describe the contraction of water molecules under high pressure by using two simple repulsion-attraction functions. These functions represent the dispersion interaction under low pressure and high pressure. The switch function varies between 0 and 1 and portions the two repulsions among the individual particles. The argument of the switch function is a virial-type expression, which can be interpreted as a net force compressing the molecule. We calculated the properties of gas clusters, densities, and internal energies of ambient water, hexagonal ice, ice III, ice VI, and ice VII phases and obtained excellent match of experimental data.

Effect of texture dispersion on the effective biaxial modulus of fiber-textured hexagonal, tetragonal, and orthorhombic films

NASA Astrophysics Data System (ADS)

Wu, Huaping; Wu, Linzhi; Du, Shanyi

2008-04-01

The effective biaxial modulus (Meff) of fiber-textured hexagonal, tetragonal, and orthorhombic films is estimated by using the Voigt-Reuss-Hill and Vook-Witt grain-interaction models. The orientation distribution function with Gaussian distributions of the two Euler angles θ and ϕ is adopted to analyze the effect of texture dispersion degree on Meff. Numerical results that are based on ZnO, BaTiO3, and yttrium barium copper oxide (YBCO) materials show that the Vook-Witt average of Meff is identical to the Voigt-Reuss-Hill average of Meff for the (001) plane of ideally fiber-textured hexagonal and tetragonal films. The ϕ distribution has no influence on Meff of the (hkl)-fiber-textured hexagonal film at any θ distribution in terms of the isotropy in the plane perpendicular to the [001] direction. Comparably, tetragonal and orthorhombic films represent considerable actions of ϕ dispersion on Meff, and the effect of ϕ dispersion on Meff of a (001)-fiber-textured YBCO film is smaller than that for a (001)-fiber-textured BaTiO3 film since the shear anisotropic factor in the (001) shear plane of a YBCO film more closely approaches 1. Enhanced θ and ϕ distributions destroy the perfect fiber textures, and as a result, the films exhibit an evolution from ideal (hkl) fiber textures to random textures with varying full widths at half maximums of θ and ϕ.

The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

PubMed

Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

2015-11-01

Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrera, Edwin; Bemito-Llorens, Jose; Kalarachchi, Udhara

Here, we image vortex creep at very low temperatures using scanning tunneling microscopy in the superconductor Rh 9In 4S 4 (T c = 2.25 K). We measure the superconducting gap of Rh 9In 4S 4, finding Δ ≈ 0.33 meV, and image a hexagonal vortex lattice up to close to H c2 observing slow vortex creep at temperatures as low as 150 mK. We estimate thermal and quantum barriers for vortex motion and show that thermal fluctuations likely cause vortex creep, in spite of being at temperatures T/T c < 0.1. We study creeping vortex lattices by making images duringmore » long times and show that the vortex lattice remains hexagonal during creep with vortices moving along one of the high-symmetry axes of the vortex lattice. Furthermore, the creep velocity changes with the scanning window suggesting that creep depends on the local arrangements of pinning centers. Vortices fluctuate on small-scale erratic paths, indicating that the vortex lattice makes jumps trying different arrangements during its travel along the main direction for creep. Lastly, the images provide a visual account of how vortex lattice motion maintains hexagonal order, while showing dynamic properties characteristic of a glass.« less

Using the Plan View to Teach Basic Crystallography in General Chemistry

ERIC Educational Resources Information Center

Cushman, Cody V.; Linford, Matthew R.

2015-01-01

The plan view is used in crystallography and materials science to show the positions of atoms in crystal structures. However, it is not widely used in teaching general chemistry. In this contribution, we introduce the plan view, and show these views for the simple cubic, body-centered cubic, face-centered cubic, hexagonal close packed, CsCl, NaCl,…

Binary dislocation junction formation and strength in hexagonal close-packed crystals

DOE PAGES

Wu, Chi -Chin; Aubry, Sylvie; Arsenlis, Athanasios; ...

2015-12-17

This work examines binary dislocation interactions, junction formation and junction strengths in hexagonal close-packed ( hcp ) crystals. Through a line-tension model and dislocation dynamics (DD) simulations, the interaction and dissociation of different sets of binary junctions are investigated involving one dislocation on the (011¯0) prismatic plane and a second dislocation on one of the following planes: (0001) basal, (11¯00) prismatic, (11¯01) primary pyramidal, or (2¯112) secondary pyramidal. Varying pairs of Burgers vectors are chosen from among the common types the basal type < a > 1/3 < 112¯0 >, prismatic type < c > <0001>, and pyramidal type 1/3 < 112¯3¯ >. For binary interaction due to dislocation intersection, both the analytical results and DD-simulations indicate a relationship between symmetry of interaction maps and the relative magnitude of the Burgers vectors that constitute the junction. Using analytical formulae, a simple regressive model is also developed to represent the junction yield surface. The equation is treated as a degenerated super elliptical equation to quantify the aspect ratio and tilting angle. Lastly, the results provide analytical insights on binary dislocation interactions that may occur in general hcp metals.« less

Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation.

PubMed

Wang, Cheng; Wang, Huiyuan; Huang, Tianlong; Xue, Xuena; Qiu, Feng; Jiang, Qichuan

2015-05-22

Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-principles calculations. The extremely low generalized-stacking-fault (GSF) energy in the basal slip system implies a great tendency to form basal stacking faults, which opens the door to phase transformation from hcp to fcc. Moreover, the Au lattice extends slightly within the superficial layers due to the self-assembly of alkanethiolate species on hcp Au (0001) surface, which may also contribute to the hcp → fcc phase transformation. Compared with hcp Mg, the GSF energies for non-basal slip systems and the twin-boundary (TB) energies for and twins are larger in hcp Au, which indicates the more difficulty in generating non-basal stacking faults and twins. The findings provide new insights for understanding the nature of the hcp → fcc phase transformation and guide the experiments of fabricating and developing materials with new structures.

Iron Oxides of Mars: Evidence for Contemporary Weathering

NASA Technical Reports Server (NTRS)

Huguenin, R. L.

1985-01-01

Reflectance spectra of Mars were analyzed using a multiple high order derivative spectroscopy technique. Among the results of the analysis was the presence of suites of bands in each of the spectra that can be attributed to Fe(3e) phases. Several of the spectra contained bands that are very close to the band positions in the laboratory spectra of goethite, an hexagonal hydrated ferric oxide. Spectra of other areas showed absorption bands that were within 3% of the positions for hematite, and hexagonal close packed unhydrated Fe203. Remaining areas showed bands that are intermediate in position to the goethite and hematite bands, suggesting that there may be mixtures of goethite and hematite, and/or intermediate (partially dehydrated goethite) phases present in those areas. Both bright areas and dark areas showed suites of goethite bands and hematite bands, and there does not therefore appear to be a correlation with albedo. The areas that showed the goethite bands are, however, within zones of ongoing or historically frequent dust cloud activity, and the areas with the hematite bands were outside of the zones of frequent dust cloud activity. This suggests the possiblility that the more hydrated phase may occur within a mobile dust component.

A crystal plasticity model for slip in hexagonal close packed metals based on discrete dislocation simulations

NASA Astrophysics Data System (ADS)

Messner, Mark C.; Rhee, Moono; Arsenlis, Athanasios; Barton, Nathan R.

2017-06-01

This work develops a method for calibrating a crystal plasticity model to the results of discrete dislocation (DD) simulations. The crystal model explicitly represents junction formation and annihilation mechanisms and applies these mechanisms to describe hardening in hexagonal close packed metals. The model treats these dislocation mechanisms separately from elastic interactions among populations of dislocations, which the model represents through a conventional strength-interaction matrix. This split between elastic interactions and junction formation mechanisms more accurately reproduces the DD data and results in a multi-scale model that better represents the lower scale physics. The fitting procedure employs concepts of machine learning—feature selection by regularized regression and cross-validation—to develop a robust, physically accurate crystal model. The work also presents a method for ensuring the final, calibrated crystal model respects the physical symmetries of the crystal system. Calibrating the crystal model requires fitting two linear operators: one describing elastic dislocation interactions and another describing junction formation and annihilation dislocation reactions. The structure of these operators in the final, calibrated model reflect the crystal symmetry and slip system geometry of the DD simulations.

Design of a New Superconducting Magnet System for High Strength Minimum-B Fields for ECRIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, D. Z.; Benitez, J. Y.; Hodgkinson, A.

A novel Mixed Axial and Radial field System (MARS) seeks to enhance the B fields inside the plasma chamber within the limits of a given conductor, thereby making it possible to raise the operating fields for Electron Cyclotron Resonance Ion Sources (ECRISs). The MARS concept consists of a hexagonally shaped closed-loop coil and a set of auxiliary solenoids. The application of MARS will be combined with a hexagonal plasma chamber to maximize the use of the radial fields at the chamber inner surfaces. Calculations using Opera's TOSCA-3D solver have shown that MARS can potentially generate up to 50% higher fieldsmore » and use of only about one half of the same superconducting wire, as compared with existing magnet designs in ECRISs. A MARS magnet system built with Nb 3 Sn coils could generate a high strength minimum-B field of maxima of ≥ 10 T on axis and ~6 T radially in an ECRIS plasma chamber. Following successful development, the MARS magnet system will be the best magnet scheme for the next generation of ECRISs. This paper will present the MARS concept, magnet design, prototyping a copper closed-loop coil, and discussions.« less

Design of a New Superconducting Magnet System for High Strength Minimum-B Fields for ECRIS

DOE PAGES

Xie, D. Z.; Benitez, J. Y.; Hodgkinson, A.; ...

2016-06-01

A novel Mixed Axial and Radial field System (MARS) seeks to enhance the B fields inside the plasma chamber within the limits of a given conductor, thereby making it possible to raise the operating fields for Electron Cyclotron Resonance Ion Sources (ECRISs). The MARS concept consists of a hexagonally shaped closed-loop coil and a set of auxiliary solenoids. The application of MARS will be combined with a hexagonal plasma chamber to maximize the use of the radial fields at the chamber inner surfaces. Calculations using Opera's TOSCA-3D solver have shown that MARS can potentially generate up to 50% higher fieldsmore » and use of only about one half of the same superconducting wire, as compared with existing magnet designs in ECRISs. A MARS magnet system built with Nb 3 Sn coils could generate a high strength minimum-B field of maxima of ≥ 10 T on axis and ~6 T radially in an ECRIS plasma chamber. Following successful development, the MARS magnet system will be the best magnet scheme for the next generation of ECRISs. This paper will present the MARS concept, magnet design, prototyping a copper closed-loop coil, and discussions.« less

2D-crystallization of Rhodococcus 20S proteasome at the liquid-liquid interface

NASA Astrophysics Data System (ADS)

Aoyama, Kazuhiro

1996-10-01

The 2D-crystallization method using the liquid-liquid interface between a aqueous phase (protein solution) and a thin organic liquid (dehydroabietylamine) layer has been applied to the Rhodococcus 20S proteasome. The 20S proteasome is known to be the core complex of the 26S proteasome, which is the central protease of the ubiquitin-dependent pathway. Two types of ordered arrays were obtained, both large enough for high resolution analysis by electron crystallography. The first one had a four-fold symmetry, whereas the second one was found out to be a hexagonally close-packed array. By image analysis based on a real space correlation averaging (CAV) technique, the close-packed array was found to be hexagonally packed, but the molecules had presumably rotational freedom. The four-fold array was found to be a true crystal with p4 symmetry. Lattice constants were a = b = 20.0 nm and α = 90°. The unit cell of this crystal contained two molecules. The diffraction pattern computed from the original picture showed spots up to (4, 5) that corresponds to 3.1 nm resolution. After applying an unbending procedure, the diffraction pattern showed spots extending to 1.8 nm resolution.

New quaternary carbide Mg1.52Li0.24Al0.24C0.86 as a disorder derivative of the family of hexagonal close-packed (hcp) structures and the effect of structure modification on the electrochemical behaviour of the electrode.

PubMed

Pavlyuk, Volodymyr; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Nazar; Dmytriv, Grygoriy

2018-03-01

Magnesium alloys are the basis for the creation of light and ultra-light alloys. They have attracted attention as potential materials for the accumulation and storage of hydrogen, as well as electrode materials in metal-hydride and magnesium-ion batteries. The search for new metal hydrides has involved magnesium alloys with rare-earth transition metals and doped by p- or s-elements. The synthesis and characterization of a new quaternary carbide, namely dimagnesium lithium aluminium carbide, Mg 1.52 Li 0.24 Al 0.24 C 0.86 , belonging to the family of hexagonal close-packed (hcp) structures, are reported. The title compound crystallizes with hexagonal symmetry (space group P-6m2), where two sites with -6m2 symmetry and one site with 3m. symmetry are occupied by an Mg/Li statistical mixture (in Wyckoff position 1a), an Mg/Al statistical mixture (in position 1d) and C atoms (2i). The cuboctahedral coordination is typical for Mg/Li and Mg/Al, and the C atom is enclosed in an octahedron. Electronic structure calculations were used for elucidation of the ability of lithium or aluminium to substitute magnesium, and evaluation of the nature of the bonding between atoms. The presence of carbon in the carbide phase improves the corrosion resistance of the Mg 1.52 Li 0.24 Al 0.24 C 0.86 alloy compared to the ternary Mg 1.52 Li 0.24 Al 0.24 alloy and Mg.

Chemical reaction of hexagonal boron nitride and graphite nanoclusters in mechanical milling systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muramatsu, Y.; Grush, M.; Callcott, T.A.

1997-04-01

Synthesis of boron-carbon-nitride (BCN) hybrid alloys has been attempted extensively by many researchers because the BCN alloys are considered an extremely hard material called {open_quotes}super diamond,{close_quotes} and the industrial application for wear-resistant materials is promising. A mechanical alloying (MA) method of hexagonal boron nitride (h-BN) with graphite has recently been studied to explore the industrial synthesis of the BCN alloys. To develop the MA method for the BCN alloy synthesis, it is necessary to confirm the chemical reaction processes in the mechanical milling systems and to identify the reaction products. Therefore, the authors have attempted to confirm the chemical reactionmore » process of the h-BN and graphite in mechanical milling systems using x-ray absorption near edge structure (XANES) methods.« less

Study of ZnO and Mg doped ZnO nanoparticles by sol-gel process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ansari, Mohd Meenhaz, E-mail: meenhazphysics@gmail.com; Arshad, Mohd; Tripathi, Pushpendra

Nano-crystalline undoped and Mg doped ZnO (Mg-ZnO) nanoparticles with compositional formula Mg{sub x}Zn{sub 1-x}O (x=0,1,3,5,7,10 and 12 %) were synthesized using sol-gel process. The XRD diffraction peaks match with the pattern of the standard hexagonal structure of ZnO that reveals the formation of hexagonal wurtzite structure in all samples. SEM images demonstrates clearly the formation of spherical ZnO nanoparticles, and change of the morphology of the nanoparticles with the concentration of the magnesium, which is in close agreement with that estimated by Scherer formula based on the XRD pattern. To investigate the doping effect on optical properties, the UV–VIS absorptionmore » spectra was obtained and the band gap of the samples calculated.« less

Analysis of NiAlTa precipitates in beta-NiAl + 2 at. pct Ta alloy

NASA Technical Reports Server (NTRS)

Pathare, V.; Michal, G. M.; Vedula, K.; Nathal, M. V.

1987-01-01

Results are reported from experiments performed to identify the precipitates, and their orientation in the matrix, in a beta-NiAl alloy containing 2 at. pct. Ta after undergoing creep test at 1300 K. Test specimens formed by extruding hot powders were compressed at 1300 K for about 50 hr at a strain rate averaging 6/1 million per sec. The specimens were then thinned and examined under an electron microscope and by X-ray diffractometry. An intermetallic NiAlTa compound with a hexagonal Cl4 structure appeared as second phase precipitates in the samples, exhibiting plate-like shapes and a habit plane close to (012). The prism planes of the hexagonal NiAlTa precipitates paralleled the closest packed planes in the cubic beta-NiAl matrix.

Disorder from the Bulk Ionic Liquid in Electric Double Layer Transistors

DOE PAGES

Petach, Trevor A.; Reich, Konstantin V.; Zhang, Xiao; ...

2017-07-28

Ionic liquid gating has a number of advantages over solid-state gating, especially for flexible or transparent devices and for applications requiring high carrier densities. But, the large number of charged ions near the channel inevitably results in Coulomb scattering, which limits the carrier mobility in otherwise clean systems. We develop a model for this Coulomb scattering. We then validate our model experimentally using ionic liquid gating of graphene across varying thicknesses of hexagonal boron nitride, demonstrating that disorder in the bulk ionic liquid often dominates the scattering.

Close Double Stars from Occultation Video Recordings

NASA Astrophysics Data System (ADS)

Waring Dunham, David; George, Anthony; Loader, Brian; Herald, David Russell

2015-08-01

Astronomers around the world, both amateur and professional, have been recording lunar and asteroidal occultations of close double stars during the past several years using inexpensive but quite sensitive video cameras that are now available. Several new double stars have been discovered, and the parameters of many close systems have been determined. Besides rather good measurements of the relative magnitudes of the components, the actual separations and position angles can be measured if observations of the same event are made from two or more separate stations. These observations collected by the International Occultation Timing Association (IOTA) are published in the Journal of Double Star Observations. Recently, IOTA has encouraged the observation of occultations of stars in the Kepler 2 program, which is interested in data about close duplicity that affects their analyses for exoplanet transits.

Photoelectrodes based on 2D opals assembled from Cu-delafossite double-shelled microspheres for an enhanced photoelectrochemical response.

PubMed

Oh, Yunjung; Yang, Wooseok; Tan, Jeiwan; Lee, Hyungsoo; Park, Jaemin; Moon, Jooho

2018-02-22

Although a unique light-harvesting property was recently demonstrated in a photocathode based on 2-dimensional (2D) opals of CuFeO 2 -shelled SiO 2 microspheres, the performance of a monolayer of ultra-thin CuFeO 2 -shelled microspheres is limited by ineffective charge separation. Herein, we propose an innovative design rule, in which an inner CuFeO 2 /outer CuAlO 2 double-shelled heterojunction is formed on each partially etched microsphere to obtain a hexagonally assembled 2D opal photoelectrode. Our Cu-delafossite double-shelled photocathode shows a dramatically improved charge separation capability, with a 9-fold increase in the photocurrent compared to that of the single-shelled counterpart. Electrochemical impedance spectroscopy clearly confirms the reduced charge transport/transfer resistance associated with the Cu-delafossite double-shelled photocathode, while surface photovoltage spectra reveal enhanced polarization of the photogenerated carrier, indicating improved charge separation capability with the aid of the heterojunction. Our finding sheds light on the importance of heterojunction interfaces in achieving optimal charge separation in opal architectures as well as the inner-shell/electrolyte interface to expedite charge separation/transport.

New magnetic phase and magnetic coherence in Nd/Sm(001) superlattices

NASA Astrophysics Data System (ADS)

Soriano, S.; Dufour, C.; Dumesnil, K.; Stunault, A.

2006-06-01

In order to investigate magnetic phenomena in Nd and Sm layers separately, resonant x-ray magnetic scattering experiments have been performed to study Nd/Sm(001) superlattices with different relative layers thickness. The samples were grown using molecular beam epitaxy, and optimized to yield dhcp Sm growth and thus a coherent dhcp stacking across the Nd/Sm superlattices. The magnetic phases in Sm layers are very close to the ones evidenced in dhcp thick films. In contrast, the magnetism in Nd layers shows strong differences with the bulk case. In superlattices with a large Sm thickness (>8 nm), no magnetic scattering usually associated with Nd magnetic structure was detected. In superlattices with smaller Sm thickness (<4 nm), new Nd magnetic phases have been observed. A detailed analysis of the propagation of the magnetic structures in the cubic and hexagonal sublattices of both Sm and Nd is presented. Both Sm hexagonal and cubic magnetic phases propagate coherently through 3.7 nm thick Nd layers but remain confined in Sm layers when the Nd layers are 7.1 nm thick. In contrast, the critical Sm thickness allowing a coherent propagation of Nd magnetic order is different for the hexagonal and cubic sublattices above 5 K. Finally, we show that: (i) a spin-density wave and a 4f magnetic order with perpendicular polarization are exclusive on a given crystallographic site (either hexagonal or cubic); (ii) a 4f magnetic order on a crystallographic site does not perturb the establishment of a spin-density wave with a perpendicular polarization on the other site.

Elliptical As2Se3 filled core ultra-high-nonlinearity and polarization-maintaining photonic crystal fiber with double hexagonal lattice cladding

NASA Astrophysics Data System (ADS)

Li, Feng; He, Menghui; Zhang, Xuedian; Chang, Min; Wu, Zhizheng; Liu, Zheng; Chen, Hua

2018-05-01

A high birefringence and ultra-high nonlinearity photonic crystal fiber (PCF) is proposed, which is composed of an elliptical As2Se3-doped core and an inner cladding with hexagonal lattice. Optical properties of the PCF are simulated by the full-vector finite element method. The simulation results show that the high birefringence of ∼0.33, ultra-high-nonlinearity coefficient of 300757 W-1km-1 and the low confinement loss can be achieved in the proposed PCF simultaneously at the wavelength of 1.55 μm. Furthermore, by comparison with the other two materials (80PbO•20Ga2O3, As2S3) filled in the core, the As2Se3-doped PCF is found to have the highest birefringence and nonlinearity due to its higher refractive index and nonlinear refractive index. The flattened dispersion feature, as well as the low confinement loss of the proposed PCF structure make it suitable as a wide range of applications, such as the coherent optical communications, polarization-maintaining and nonlinear optics, etc.

Nanoparticles of CdCl2 with closed cage structures

NASA Astrophysics Data System (ADS)

Popovitz-Biro, R.; Twersky, A.; Hacohen, Y. Rosenfeld; Tenne, R.

2000-11-01

Nanoparticles of various layered compounds having a closed cage or nanotubular structure, designated also inorganic fullerene-like (IF) materials, have been reported in the past. In this work IF-CdCl2 nanoparticles were synthesized by electron beam irradiation of the source powder leading to its recrystallization into closed nanoparticles with a nonhollow core. This process created polyhedral nanoparticles with hexagonal or elongated rectangular characters. The analysis also shows that, while the source (dried) powder is orthorhombic cadmium chloride monohydrate, the crystallized IF cage consists of the anhydrous 3R polytype which is not stable as bulk material in ambient atmosphere. Consistent with previous observations, this study shows that the seamless structure of the IF materials can stabilize phases, which are otherwise unstable in ambient conditions.

Macroscopic and microscopic evaluation of a new implant design supporting immediately loaded full arch rehabilitation

PubMed Central

Tetè, Stefano; Zizzari, Vincenzo; De Carlo, Alessandro; Sinjari, Bruna; Gherlone, Enrico

2012-01-01

Summary The purpose of this study is to evaluate macroscopic and microscopic appearance of a new implant design, with particular emphasis given to the type of prosthesis connection. Two dental implants of the same type (Torque Type®, WinSix®, BioSAFin. S.r.l. - Ancona, Italy), with sandblasted and acid etched surfaces (Micro Rough Surface®), but differing from each other for the prosthesis connection system, were examined by scanning electron microscope (SEM) analysis at different magnifications: TTI implant, with a hexagonal internal connection, and TTX implant, with a hexagonal external connection. SEM analysis showed that the Torque Type® implant is characterized by a truncated cone shape with tapered tips. The implant body showed a double loop thread and double pitch with blunt tips. For both types of connection, the implant neck was 0.7 mm in height with a 3% taper. This implant design may be able to guarantee osteotomic properties at the time of insertion in a surgical site suitably prepared, a facilitated screwing, thanks to the thread pitch and to the broad and deep draining grooves, thereby ensuring a good primary stability. The different connection design appears defined and precise, in order to ensure a good interface between the fixture and the prosthetic components. Therefore, this design appears to be particularly suitable in cases where a good primary stability is necessary and a precise coupling between endosseous and prosthetic components, as it allows an easy insertion of the fixture even in conditions of reduced bone availability, and in cases of immediately loaded full-arch rehabilitations. PMID:23087785

Macroscopic and microscopic evaluation of a new implant design supporting immediately loaded full arch rehabilitation.

PubMed

Tetè, Stefano; Zizzari, Vincenzo; De Carlo, Alessandro; Sinjari, Bruna; Gherlone, Enrico

2012-04-01

The purpose of this study is to evaluate macroscopic and microscopic appearance of a new implant design, with particular emphasis given to the type of prosthesis connection. Two dental implants of the same type (Torque Type(®), WinSix(®), BioSAFin. S.r.l. - Ancona, Italy), with sandblasted and acid etched surfaces (Micro Rough Surface(®)), but differing from each other for the prosthesis connection system, were examined by scanning electron microscope (SEM) analysis at different magnifications: TTI implant, with a hexagonal internal connection, and TTX implant, with a hexagonal external connection. SEM analysis showed that the Torque Type(®) implant is characterized by a truncated cone shape with tapered tips. The implant body showed a double loop thread and double pitch with blunt tips. For both types of connection, the implant neck was 0.7 mm in height with a 3% taper. This implant design may be able to guarantee osteotomic properties at the time of insertion in a surgical site suitably prepared, a facilitated screwing, thanks to the thread pitch and to the broad and deep draining grooves, thereby ensuring a good primary stability. The different connection design appears defined and precise, in order to ensure a good interface between the fixture and the prosthetic components. Therefore, this design appears to be particularly suitable in cases where a good primary stability is necessary and a precise coupling between endosseous and prosthetic components, as it allows an easy insertion of the fixture even in conditions of reduced bone availability, and in cases of immediately loaded full-arch rehabilitations.

Arrays of size and distance controlled platinum nanoparticles fabricated by a colloidal method

NASA Astrophysics Data System (ADS)

Manzke, Achim; Vogel, Nicolas; Weiss, Clemens K.; Ziener, Ulrich; Plettl, Alfred; Landfester, Katharina; Ziemann, Paul

2011-06-01

Based on emulsion polymerization in the presence of a Pt complex, polystyrene (PS) particles were prepared exhibiting a well defined average diameter with narrow size-distribution. Furthermore, the colloids contain a controlled concentration of the Pt precursor complex. Optimized coating of Si substrates with such colloids leads to extended areas of hexagonally ordered close-packed PS particles. Subsequent application of plasma etching and annealing steps allows complete removal of the PS carriers and in parallel nucleation and growth of Pt nanoparticles (NPs) which are located at the original center of the PS colloids. In this way, hexagonally arranged spherical Pt NPs are obtained with controlled size and interparticle distances demonstrating variability and precision with so far unknown parameter scalability. This control is demonstrated by the fabrication of Pt NP arrays at a fixed particle distance of 185 nm while systematically varying the diameters between 8 and 15 nm. Further progress could be achieved by seeded emulsion polymerization. Here, Pt loaded PS colloids of 130 nm were used as seeds for a subsequent additional emulsion polymerization, systematically enlarging the diameter of the PS particles. Applying the plasma and annealing steps as above, in this way hexagonally ordered arrays of 9 nm Pt NPs could be obtained at distances up to 260 nm. To demonstrate their stability, such Pt particles were used as etching masks during reactive ion etching thereby transferring their hexagonal pattern into the Si substrate resulting in corresponding arrays of nanopillars.Based on emulsion polymerization in the presence of a Pt complex, polystyrene (PS) particles were prepared exhibiting a well defined average diameter with narrow size-distribution. Furthermore, the colloids contain a controlled concentration of the Pt precursor complex. Optimized coating of Si substrates with such colloids leads to extended areas of hexagonally ordered close-packed PS particles. Subsequent application of plasma etching and annealing steps allows complete removal of the PS carriers and in parallel nucleation and growth of Pt nanoparticles (NPs) which are located at the original center of the PS colloids. In this way, hexagonally arranged spherical Pt NPs are obtained with controlled size and interparticle distances demonstrating variability and precision with so far unknown parameter scalability. This control is demonstrated by the fabrication of Pt NP arrays at a fixed particle distance of 185 nm while systematically varying the diameters between 8 and 15 nm. Further progress could be achieved by seeded emulsion polymerization. Here, Pt loaded PS colloids of 130 nm were used as seeds for a subsequent additional emulsion polymerization, systematically enlarging the diameter of the PS particles. Applying the plasma and annealing steps as above, in this way hexagonally ordered arrays of 9 nm Pt NPs could be obtained at distances up to 260 nm. To demonstrate their stability, such Pt particles were used as etching masks during reactive ion etching thereby transferring their hexagonal pattern into the Si substrate resulting in corresponding arrays of nanopillars. Electronic supplementary information (ESI) available: Detailed description of the experimental part (S1-S4) platinum concentration inside the polymer particles synthesized by a seeded polymerization from the same seed particles measured by ICP-OES (Fig. S1 and S5); SEM image of Pt complex containing PS particles after oxygen plasma treatment (Fig. S2 and S6); effect of hydrofluoric acid treatment on silicon oxide elevation under Pt NPs (Fig. S3 and S6); SEM images demonstrating the variability of Pt NP distance while keeping the diameter constant (Fig. S4 and S8); results of experimental determination of Pt content by ICP-OES (Tables S1 and S9); diameter of the particles at different fabrication states (Tables S2 and S10). See DOI: 10.1039/c1nr10169b

Nanoindentation hardness and atomic force microscope imaging studies of pressure-quenched zirconium metal

NASA Astrophysics Data System (ADS)

Catledge, Shane A.; Spencer, Philemon T.; Vohra, Yogesh K.

2000-11-01

We have carried out mechanical property measurements on zirconium metal compressed in a diamond anvil cell to 19 GPa at room temperature with subsequent quenching to room pressure. The irreversible transformation from the ambient hexagonal-close-packed phase to the simple hexagonal ω phase (AlB2 structure) is confirmed by synchrotron energy dispersive x-ray diffraction followed by nanoindentation of the pressure-quenched sample. We document an 80% increase in hardness as a consequence of the pressure-induced transformation to the ω phase at room temperature. This is a large increase for a metallic phase transformation and can be attributed to the presence of sp2-hybrid bonds forming graphite-like nets in the (0001) plane of the AlB2 structure. Atomic force microscopy of the indents shows that a plastic deformation of 2 μm in depth was achieved with a force of 200 mN.

One-pot green synthesis of zinc oxide nano rice and its application as sonocatalyst for degradation of organic dye and synthesis of 2-benzimidazole derivatives

NASA Astrophysics Data System (ADS)

Paul, Bappi; Vadivel, Sethumathavan; Dhar, Siddhartha Sankar; Debbarma, Shyama; Kumaravel, M.

2017-05-01

In this paper, we report novel and green approach for one-pot biosynthesis of zinc oxide (ZnO) nanoparticles (NPs). Highly stable and hexagonal phase ZnO nanoparticles were synthesized using seeds extract from the tender pods of Parkia roxburghii and characterized by XRD, FT-IR, EDX, TEM, and N2 adsorption-desorption (BET) studies. The present method of synthesis of ZnO NPs is very efficient and cost effective. The powder XRD pattern furnished evidence for the formation of hexagonal close packing structure of ZnO NPs having average crystallite size 25.6 nm. The TEM image reveals rice shapes ZnO NPs are with an average diameter of 40-60 nm. The as-synthesized ZnO NPs has proved to be an excellent sonocatalysts for degradation of organic dye and synthesis of 2-benzimidazole derivatives.

Development of a shingle-type solar cell module

NASA Technical Reports Server (NTRS)

Shepard, N. F., Jr.; Sanchez, L. E.

1978-01-01

The development of a solar cell module, which is suitable for use in place of shingles on the sloping roofs of residental or commercial buildings, is reported. The design consists of nineteen series-connected 53 mm diameter solar cells arranged in a closely packed hexagon configuration. The shingle solar cell module consists of two basic functional parts: an exposed rigid portion which contains the solar cell assembly, and a semi-flexible portion which is overlapped by the higher courses of the roof installation. Consideration is given to the semi-flexible substrate configuration and solar cell and module-to-module interconnectors. The results of an electrical performance analysis are given and it is noted that high specific power output can be attributed to the efficient packing of the circular cells within the hexagon shape. The shingle should function for at least 15 years, with a specific power output of 98 W/sq w.

Fabrication of hexagonal star-shaped and ring-shaped patterns arrays by Mie resonance sphere-lens-lithography

NASA Astrophysics Data System (ADS)

Liu, Xianchao; Wang, Jun; Li, Ling; Gou, Jun; Zheng, Jie; Huang, Zehua; Pan, Rui

2018-05-01

Mie resonance sphere-lens-lithography has proved to be a good candidate for fabrication of large-area tunable surface nanopattern arrays. Different patterns on photoresist surface are obtained theoretically by adjusting optical coupling among neighboring spheres with different gap sizes. The effect of light reflection from the substrate on the pattern produced on the photoresist with a thin thickness is also discussed. Sub-micron hexagonal star-shaped and ring-shaped patterns arrays are achieved with close-packed spheres arrays and spheres arrays with big gaps, respectively. Changing of star-shaped vertices is induced by different polarization of illumination. Experimental results agree well with the simulation. By using smaller resonance spheres, sub-400 nm star-shaped and ring-shaped patterns can be realized. These tunable patterns are different from results of previous reports and have enriched pattern morphology fabricated by sphere-lens-lithography, which can find application in biosensor and optic devices.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory

NASA Astrophysics Data System (ADS)

Nath Gupta, Satyendra; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Elghazali, Moaz A.; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-05-01

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at GPa for NbAs and GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Atomic scale modelling of hexagonal structured metallic fission product alloys

PubMed Central

Middleburgh, S. C.; King, D. M.; Lumpkin, G. R.

2015-01-01

Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)—making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance. PMID:26064629

Vortex creep at very low temperatures in single crystals of the extreme type-II Rh 9In 4S 4

DOE PAGES

Herrera, Edwin; Bemito-Llorens, Jose; Kalarachchi, Udhara; ...

2017-04-07

Here, we image vortex creep at very low temperatures using scanning tunneling microscopy in the superconductor Rh 9In 4S 4 (T c = 2.25 K). We measure the superconducting gap of Rh 9In 4S 4, finding Δ ≈ 0.33 meV, and image a hexagonal vortex lattice up to close to H c2 observing slow vortex creep at temperatures as low as 150 mK. We estimate thermal and quantum barriers for vortex motion and show that thermal fluctuations likely cause vortex creep, in spite of being at temperatures T/T c < 0.1. We study creeping vortex lattices by making images duringmore » long times and show that the vortex lattice remains hexagonal during creep with vortices moving along one of the high-symmetry axes of the vortex lattice. Furthermore, the creep velocity changes with the scanning window suggesting that creep depends on the local arrangements of pinning centers. Vortices fluctuate on small-scale erratic paths, indicating that the vortex lattice makes jumps trying different arrangements during its travel along the main direction for creep. Lastly, the images provide a visual account of how vortex lattice motion maintains hexagonal order, while showing dynamic properties characteristic of a glass.« less

Vortex creep at very low temperatures in single crystals of the extreme type-II superconductor Rh9In4S4

NASA Astrophysics Data System (ADS)

Herrera, Edwin; Benito-Llorens, José; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; Canfield, Paul C.; Guillamón, Isabel; Suderow, Hermann

2017-04-01

We image vortex creep at very low temperatures using scanning tunneling microscopy in the superconductor Rh9In4S4 (Tc=2.25 K ). We measure the superconducting gap of Rh9In4S4 , finding Δ ≈0.33 meV , and image a hexagonal vortex lattice up to close to Hc 2, observing slow vortex creep at temperatures as low as 150 mK. We estimate thermal and quantum barriers for vortex motion and show that thermal fluctuations likely cause vortex creep, in spite of being at temperatures T /Tc<0.1 . We study creeping vortex lattices by making images during long times and show that the vortex lattice remains hexagonal during creep with vortices moving along one of the high-symmetry axes of the vortex lattice. Furthermore, the creep velocity changes with the scanning window suggesting that creep depends on the local arrangements of pinning centers. Vortices fluctuate on small-scale erratic paths, indicating that the vortex lattice makes jumps trying different arrangements during its travel along the main direction for creep. The images provide a visual account of how vortex lattice motion maintains hexagonal order, while showing dynamic properties characteristic of a glass.

Layered double hydroxide using hydrothermal treatment: morphology evolution, intercalation and release kinetics of diclofenac sodium

NASA Astrophysics Data System (ADS)

Joy, Mathew; Iyengar, Srividhya J.; Chakraborty, Jui; Ghosh, Swapankumar

2017-12-01

The present work demonstrates the possibilities of hydrothermal transformation of Zn-Al layered double hydroxide (LDH) nanostructure by varying the synthetic conditions. The manipulation in washing step before hydrothermal treatment allows control over crystal morphologies, size and stability of their aqueous solutions. We examined the crystal growth process in the presence and the absence of extra ions during hydrothermal treatment and its dependence on the drug (diclofenac sodium (Dic-Na)) loading and release processes. Hexagonal plate-like crystals show sustained release with ˜90% of the drug from the matrix in a week, suggesting the applicability of LDH nanohybrids in sustained drug delivery systems. The fits to the release kinetics data indicated the drug release as a diffusion-controlled release process. LDH with rod-like morphology shows excellent colloidal stability in aqueous suspension, as studied by photon correlation spectroscopy.

Double negative acoustic metastructure for attenuation of acoustic emissions

NASA Astrophysics Data System (ADS)

Kumar, Sanjay; Bhushan, Pulak; Prakash, Om; Bhattacharya, Shantanu

2018-03-01

Acoustic metamaterials hold great potential for attenuation of low frequency acoustic emissions. However, a fundamental challenge is achieving high transmission loss over a broad frequency range. In this work, we report a double negative acoustic metastructure for absorption of low frequency acoustic emissions in an aircraft. This is achieved by utilizing a periodic array of hexagonal cells interconnected with a neck and mounted with an elastic membrane on both ends. An average transmission loss of 56 dB under 500 Hz and an overall absorption of over 48% have been realized experimentally. The negative mass density is derived from the dipolar resonances created as a result of the in-phase movement of the membranes. Further, the negative bulk modulus is ascribed to the combined effect of out-of-phase acceleration of the membranes and the Helmholtz resonator. The proposed metastructure enables absorption of low frequency acoustic emissions with improved functionality that is highly desirable for varied applications.

B38: an all-boron fullerene analogue.

PubMed

Lv, Jian; Wang, Yanchao; Zhu, Li; Ma, Yanming

2014-10-21

Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (∼2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue.

The relative energy of fcc and hcp foams

NASA Astrophysics Data System (ADS)

Whyte, D.; Weaire, D.; Drenckhan, W.; Hutzler, S.

2015-06-01

The energies of face-centred cubic (fcc) and hexagonal close-packed (hcp) monodisperse foams, associated with their total surface area, are equal in the wet and dry limits, in the usual model. We prove that for all intermediate values of liquid fraction, hcp has lower energy. Energy considerations are thus not sufficient to explain the observed preference for crystallization into fcc over hcp in experiments using monodisperse bubbles.

Model Uncertainty and Test of a Segmented Mirror Telescope

DTIC Science & Technology

2014-03-01

Optical Telescope project EOM: equation of motion FCA: fine control actuator FCD: Face-Centered Cubic Design FEA: finite element analysis FEM: finite...housed in a dark tent to isolate the telescope from stray light, air currents, or dust and other debris. However, the closed volume is prone to...is composed of six hexagonal segments that each have six coarse control actuators (CCA) for segment phasing control, three fine control actuators

Modeling of Microstructure Evolution During the Thermomechanical Processing of Titanium Alloys (Preprint)

DTIC Science & Technology

2008-07-01

Tailoring the Properties of Aluminum and Titanium Alloys", Deformation, Processing, and Structure , G. Krauss, ed., ASM International, Materials Park, OH...1984, pp. 279-354. 51. G.W. Kuhlman, "A Critical Appraisal of Thermomechanical Processing of Structural Titanium Alloys", Microstructure/ Property ... titanium alloys is heavily dependent on the allotropic transformation from a hexagonal-close-packed crystal structure (denoted as alpha phase) found at

Symmetry and Structure of Cubic Semiconductor Surfaces.

PubMed

Jenkins, Stephen J

2017-11-07

A systematic stereographic approach to the description of surface symmetry and structure, applied previously to face-centered cubic, body-centered cubic, and hexagonal close-packed metals, is here extended to the surfaces of diamond-structure and zinc-blende-structure semiconductors. A variety of symmetry-structure combinations are categorized and the chiral properties of certain cases emphasized. A general condition for nonpolarity in the surfaces of zincblende materials is also noted.

Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation

PubMed Central

Wang, Cheng; Wang, Huiyuan; Huang, Tianlong; Xue, Xuena; Qiu, Feng; Jiang, Qichuan

2015-01-01

Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-principles calculations. The extremely low generalized-stacking-fault (GSF) energy in the basal slip system implies a great tendency to form basal stacking faults, which opens the door to phase transformation from hcp to fcc. Moreover, the Au lattice extends slightly within the superficial layers due to the self-assembly of alkanethiolate species on hcp Au (0001) surface, which may also contribute to the hcp → fcc phase transformation. Compared with hcp Mg, the GSF energies for non-basal slip systems and the twin-boundary (TB) energies for and twins are larger in hcp Au, which indicates the more difficulty in generating non-basal stacking faults and twins. The findings provide new insights for understanding the nature of the hcp → fcc phase transformation and guide the experiments of fabricating and developing materials with new structures. PMID:25998415

Quantum percolation phase transition and magnetoelectric dipole glass in hexagonal ferrites

NASA Astrophysics Data System (ADS)

Rowley, S. E.; Vojta, T.; Jones, A. T.; Guo, W.; Oliveira, J.; Morrison, F. D.; Lindfield, N.; Baggio Saitovitch, E.; Watts, B. E.; Scott, J. F.

2017-07-01

Hexagonal ferrites not only have enormous commercial impact (£2 billion/year in sales) due to applications that include ultrahigh-density memories, credit-card stripes, magnetic bar codes, small motors, and low-loss microwave devices, they also have fascinating magnetic and ferroelectric quantum properties at low temperatures. Here we report the results of tuning the magnetic ordering temperature in PbF e12 -xG axO19 to zero by chemical substitution x . The phase transition boundary is found to vary as TN˜(1-x /xc ) 2 /3 with xc very close to the calculated spin percolation threshold, which we determine by Monte Carlo simulations, indicating that the zero-temperature phase transition is geometrically driven. We find that this produces a form of compositionally tuned, insulating, ferrimagnetic quantum criticality. Close to the zero-temperature phase transition, we observe the emergence of an electric dipole glass induced by magnetoelectric coupling. The strong frequency behavior of the glass freezing temperature Tm has a Vogel-Fulcher dependence with Tm finite, or suppressed below zero in the zero-frequency limit, depending on composition x . These quantum-mechanical properties, along with the multiplicity of low-lying modes near the zero-temperature phase transition, are likely to greatly extend applications of hexaferrites into the realm of quantum and cryogenic technologies.

From faceted vesicles to liquid icoshedra: Where topology and crystallography meet

DOE PAGES

Guttman, Shani; Ocko, Benjamin M.; Deutsch, Moshe; ...

2016-02-17

We study many common amphiphiles that spontaneously self-assemble in aqueous solutions, forming membranes and unilamellar vesicles. While the vesicular membranes are bilayers, with the hydrophilic moieties exposed to the solution, the structure formed by amphiphiles at the oil–water (i.e., alkane–water) interfaces, such as the surface of an oil droplet in water, is typically a monolayer. It has recently been demonstrated that these monolayers and bilayers may crystallize on cooling, with the thermodynamic conditions for this transition set by the geometry of the constituent molecules. While a planar hexagonal packing motif is particularly abundant in these crystals, a hexagonal lattice ismore » incompatible with a closed-surface topology, such as a closed vesicle or the surface of a droplet. Thus, (at least) 12 five-fold defects form, giving rise to a complex interplay between the stretching and the bending energies of these two-dimensional crystals; in addition, a central role is also played by the interfacial tension. This interplay, part of which has been theoretically studied in the past, gives rise to a range of unexpected and counterintuitive phenomena, such as the recently-observed temperature-tunable formation of stable liquid polyhedra, and a tail growing and droplet-splitting akin to the spontaneous emulsification effect.« less

Proliferation of twinning in hexagonal close-packed metals: Application to magnesium

NASA Astrophysics Data System (ADS)

Sun, D.; Ponga, M.; Bhattacharya, K.; Ortiz, M.

2018-03-01

Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed (HCP) materials where the easy slip systems are insufficient to accommodate arbitrary deformations. While deformation by slip mechanisms is reasonably well understood, comparatively less is known about deformation by twinning. Indeed, the identification of relevant twinning modes remains an art. In this paper, we develop a framework combining a fundamental kinematic definition of twins with large-scale atomistic calculations to predict twinning modes of crystalline materials. We apply this framework to magnesium where there are two accepted twin modes, tension and compression, but a number of anomalous observations. Remarkably, our framework shows that there is a very large number of twinning modes that are important in magnesium. Thus, in contrast to the traditional view that plastic deformation is kinematically partitioned between a few modes, our results suggest that deformation in HCP materials is the result of an energetic and kinetic competition between numerous possibilities. Consequently, our findings suggest that the commonly used models of deformation need to be extended in order to take into account a broader and richer variety of twin modes, which, in turn, opens up new avenues for improving the mechanical properties.

Vortex circulation and polarity patterns in closely packed cap arrays

DOE PAGES

Streubel, Robert; Kronast, Florian; Reiche, Christopher F.; ...

2016-01-25

For this work, we studied curvature-driven modifications to the magnetostatic coupling of vortex circulation and polarity in soft-magnetic closely packed cap arrays. A phase diagram for the magnetic remanent/transition states at room temperature as a function of diameter and thickness was assembled. For specimens with vortex remanent state (40 nm-thick Permalloy on 330 nm spherical nanoparticles), both vortex circulation and polarity were visualized. Intercap coupling upon vortex nucleation leads to the formation of vortex circulation patterns in closely packed arrays. The remanent circulation pattern can be tailored choosing the direction of the applied magnetic field with respect to the symmetrymore » axis of the hexagonal array. An even and random distribution of vortex polarity indicates the absence of any circulation-polarity coupling.« less

Vortex breakdown in closed containers with polygonal cross sections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Naumov, I. V., E-mail: naumov@itp.nsc.ru; Dvoynishnikov, S. V.; Kabardin, I. K.

2015-12-15

The vortex breakdown bubble in the confined flow generated by a rotating lid in closed containers with polygonal cross sections was analysed both experimentally and numerically for the height/radius aspect ratio equal to 2. The stagnation point locations of the breakdown bubble emergence and the corresponding Reynolds number were determined experimentally and in addition computed numerically by STAR-CCM+ CFD software for square, pentagonal, hexagonal, and octagonal cross section configurations. The flow pattern and the velocity were observed and measured by combining the seeding particle visualization and the temporal accuracy of laser Doppler anemometry. The vortex breakdown size and position onmore » the container axis were determined for Reynolds numbers, ranging from 1450 to 2400. The obtained results were compared with the flow structure in the closed container of cubical and cylindrical configurations. It is shown that the measured evolution of steady vortex breakdown is in close agreement with the numerical results.« less

Transformation of BCC and B2 High Temperature Phases to HCP and Orthorhombic Structures in the Ti-Al-Nb System. Part II: Experimental TEM Study of Microstructures

PubMed Central

Bendersky, L. A.; Boettinger, W. J.

1993-01-01

Possible transformation paths that involve no long range diffusion and their corresponding microstructural details were predicted by Bendersky, Roytburd, and Boettinger [J. Res. Natl. Inst. Stand. Technol. 98, 561 (1993)] for Ti-Al-Nb alloys cooled from the high temperature BCC/B2 phase field into close-packed orthorhombic or hexagonal phase fields. These predictions were based on structural and symmetry relations between the known phases. In the present paper experimental TEM results show that two of the predicted transformation paths are indeed followed for different alloy compositions. For Ti-25Al-12.5Nb (at%), the path includes the formation of intermediate hexagonal phases, A3 and DO19, and subsequent formation of a metastable domain structure of the low-temperature O phase. For alloys close to Ti-25Al-25Nb (at%), the path involves an intermediate B19 structure and subsequent formation of a translational domain structure of the O phase. The path selection depends on whether B2 order forms in the high temperature cubic phase prior to transformation to the close-packed structure. The paper also analyzes the formation of a two-phase modulated microstructure during long term annealing at 700 °C. The structure forms by congruent ordering of the DO19 phase to the O phase, and then reprecipitation of the DO19 phase, possibly by a spinodal mechanism. The thermodynamics underlying the path selection and the two-phase formation are also discussed. PMID:28053488

Single and Double Photoionization of Mg

NASA Astrophysics Data System (ADS)

Abdel-Naby, Shahin; Pindzola, M. S.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Mg are calculated using a time-dependent close-coupling method. The correlation between the two 3 s subshell electrons of Mg is obtained by relaxation of the close-coupled equations in imaginary time. An implicit method is used to propagate the close-coupled equations in real time to obtain single and double ionization cross sections for Mg. Energy and angle triple differential cross sections for double photoionization at equal energy sharing of E1 =E2 = 16 . 4 eV are compared with Elettra experiments and previous theoretical calculations. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

The Strength of Binary Junctions in Hexagonal Close-Packed Crystals

DTIC Science & Technology

2014-03-01

equilib- rium, on either slip plane, the dislocation on that plane intersects both triple points at the same angle with the junc- tion line, regardless...electronic properties of threading dislocations in wide band-gap gallium nitride (a wurtzite crystal structure consisting of two interpenetrating hcp...yield surface was composed of individual points , it pro- vided insight on the resistance of the lock to breaking as a result of the applied stresses. Via

Crystal structure of solid molecular hydrogen under high pressures

NASA Astrophysics Data System (ADS)

Cui, T.; Ma, Y.; Zou, G.

2002-11-01

In an effort to achieve a comprehensive understanding of the structure of dense H2, we have performed path-integral Monte Carlo simulations for three combinations of pressures and temperatures corresponding to three phases of solid hydrogen. Our results suggest three kinds of distribution of molecules: orientationally disordered hexagonal close packed (hcp), orientationally ordered hcp with Pa3-type local orientation order and orientationally ordered orthorhombic structure of Cmca symmetry, for the three phases.

M{sub 2}X intermetallics: Nonmetal insertion in a h.c.-like metallic distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pivan, J.Y.; Guerin, R.

A simple structural model is proposed on the basis of an ideal hexagonal close-packing (AB){sup {infinity}} of the metal atoms M. The metalloid atoms X, located in an ordered manner in the metallic planes with the stacking sequence ..(A){sup {infinity}}.. or ..(B){sup {infinity}}.., generate two types of elementary units called units U{sub I} and U{sub II}. These units are hexagonal prisms with the fundamental vectors a{sub 0}, b{sub 0}, c{sub 0} and the elementary volume V{sub 0}. When the exclusive occurrence of U{sub I} (or U{sub II}) only yields 6-prismatic and triangular sites of metalloid atoms X, additional tetrahedral andmore » pyramidal sites of X atoms are present when units U{sub I} and U{sub II} exist simultaneously. The structures of compounds with the general formula M{sub 2}X (M = 3d, 4d, 5d and (or) 4f, 5f elements, X = B, P, As, Sb, Si, Ge, {hor_ellipsis}) are described in terms of intergrowth mechanisms. Binary, ternary, or even quaternary structures of compounds, with M/X ratios equal or close to two, appear as superstructures of the elementary units. Insofar as no ordering is considered along the stacking direction, the vectorial combinations of the fundamental vectors in the form A = h.a{sub 0}+s.b{sub 0}, B = k.a{sub 0}+t.b{sub 0}, C = c{sub 0} result in supercells with the volume V = (h.t {minus} k.s).V{sub 0}. The attainable symmetry (hexagonal, tetragonal, orthorhombic, monoclinic, {hor_ellipsis}) strongly depends on the particular values of the integers h, s, k, t. The criteria of occurrence of various series of compounds are presented together with their crystallographic features and structural relationships are emphasized. Moreover, the model demonstrates that numerous compounds with the predicted unit cell parameters should be obtained in each crystal system.« less

Layer speciation and electronic structure investigation of freestanding hexagonal boron nitride nanosheets

NASA Astrophysics Data System (ADS)

WangEqual Contribution To This Work., Jian; Wang, Zhiqiang; Cho, Hyunjin; Kim, Myung Jong; Sham, T. K.; Sun, Xuhui

2015-01-01

Chemical imaging, thickness mapping, layer speciation and polarization dependence have been performed on single and multilayered (up to three layers and trilayered nanosheets overlapping to form 6 and 9 layers) hexagonal boron nitride (hBN) nanosheets by scanning transmission X-ray microscopy. Spatially-resolved XANES directly from freestanding regions of different layers has been extracted and compared with sample normal and 30° tilted configurations. Notably a double feature σ* excitonic state and a stable high energy σ* state were observed at the boron site in addition to the intense π* excitonic state. The boron projected σ* DOS, especially the first σ* exciton, is sensitive to surface modification, particularly in the single layered hBN nanosheet which shows more significant detectable contaminants and defects such as tri-coordinated boron/nitrogen oxide. The nitrogen site has shown very weak or no excitonic character. The distinct excitonic effect on boron and nitrogen was interpreted to the partly ionic state of hBN. Bulk XANES of hBN nanosheets was also measured to confirm the spectro-microscopic STXM result. Finally, the unoccupied electronic structures of hBN and graphene were compared.Chemical imaging, thickness mapping, layer speciation and polarization dependence have been performed on single and multilayered (up to three layers and trilayered nanosheets overlapping to form 6 and 9 layers) hexagonal boron nitride (hBN) nanosheets by scanning transmission X-ray microscopy. Spatially-resolved XANES directly from freestanding regions of different layers has been extracted and compared with sample normal and 30° tilted configurations. Notably a double feature σ* excitonic state and a stable high energy σ* state were observed at the boron site in addition to the intense π* excitonic state. The boron projected σ* DOS, especially the first σ* exciton, is sensitive to surface modification, particularly in the single layered hBN nanosheet which shows more significant detectable contaminants and defects such as tri-coordinated boron/nitrogen oxide. The nitrogen site has shown very weak or no excitonic character. The distinct excitonic effect on boron and nitrogen was interpreted to the partly ionic state of hBN. Bulk XANES of hBN nanosheets was also measured to confirm the spectro-microscopic STXM result. Finally, the unoccupied electronic structures of hBN and graphene were compared. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04445b

Structure evolution upon chemical and physical pressure in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tiittanen, T.; Karppinen, M., E-mail: maarit.karppinen@aalto.fi

Here we demonstrate the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure upon the isovalent larger-for-smaller A-site cation substitution in the B-site ordered double-perovskite system (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}. This is the same transformation sequence previously observed up to Fm-3m upon heating the parent Sr{sub 2}FeSbO{sub 6} phase to high temperatures. High-pressure treatment, on the other hand, transforms the hexagonal P6{sub 3}/mmc structure of the other end member Ba{sub 2}FeSbO{sub 6} back to the cubic Fm-3m structure. Hence we may conclude that chemical pressure, physical pressure and decreasing temperature allmore » work towards the same direction in the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} system. Also shown is that with increasing Ba-for-Sr substitution level, i.e. with decreasing chemical pressure effect, the degree-of-order among the B-site cations, Fe and Sb, decreases. - Graphical abstract: In the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} double-perovskite system the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure is seen upon the isovalent larger-for-smaller A-site cation substitution. High-pressure treatment under 4 GPa extends stability of the cubic Fm-3m structure within a wider substitution range of x. - Highlights: • Gradual structural transitions upon A-cation substitution in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6.} • With increasing x structure changes from I2/m to I4/m, Fm-3m and P6{sub 3}/mmc. • Degree of B-site order decreases with increasing x and A-site cation radius. • High-pressure treatment extends cubic Fm-3m phase stability for wider x range. • High-pressure treatment affects bond lengths mostly around the A-cation.« less

Stabilization of a Chlorinated (#4348)C66:C2v Cage by Encapsulating Monometal Species: Coordination between Metal and Double Hexagon-Condensed Pentalenes.

PubMed

Li, Qiao-Zhi; Zheng, Jia-Jia; He, Ling; Nagase, Shigeru; Zhao, Xiang

2016-08-01

Carbon cages in endohedral and exohedral fullerene derivatives are usually different. A recent report suggested that chlorofullerene C66Cl10:Cs and endohedral metallofullerene (EMF) Sc2@C66 shared the same cage (#4348)C66:C2v, while it was denied by the definitive characterization of Sc2@C66, which actually possesses the (#4059)C66:C2v isomer. Here, we show that a (#4348)C66:C2v cage with a double hexagon-condensed pentalene (DHCP) moiety, which was captured by exohedral chlorination, is also capable of being stabilized by encapsulating tri- or divalent monometal (M) species. On the basis of density functional theory calculations combined with statistical mechanics analyses, (#4348)C66:C2v-based mono-EMFs M@C2v(4348)-C66 (M = Tb, La, Y, and Yb) were demonstrated to be the most stable and predominant isomers at the fullerene formation temperature region, while another chlorinated cage (#4169)C66:Cs, featured with triple sequentially fused pentagon (TSFP) moiety, is less favorable to be obtained in the form of EMFs, although these two cages can be interconverted by a simple Stone-Wales transformation. The superiority of M@C2v(4348)-C66 over M@Cs(4169)-C66 comes from the stronger interaction of M-DHCP over that of M-TSFP in both ionic and covalent bonding aspects. In addition, size-selective complexation of host [n]cycloparaphenylene ([n]CPP) and Tb@C2v(4348)-C66 was simulated, showing that [10]CPP exhibits the best affinity toward Tb@C66, which provides a new opportunity for isolation and characterization of C66-based mono-EMFs.

Simultaneous and coordinated rotational switching of all molecular rotors in a network

DOE PAGES

Zhang, Y.; Kersell, H.; Stefak, R.; ...

2016-05-09

A range of artificial molecular systems have been created that can exhibit controlled linear and rotational motion. In the development of such systems, a key step is the addition of communication between molecules in a network. Here, we show that a two-dimensional array of dipolar molecular rotors can undergo simultaneous rotational switching by applying an electric field from the tip of a scanning tunnelling microscope. Several hundred rotors made from porphyrin-based double-decker complexes can be simultaneously rotated when in a hexagonal rotor network on a Cu(111) surface by applying biases above ±1 V at 80 K. The phenomenon is observedmore » only in a hexagonal rotor network due to the degeneracy of the ground state dipole rotational energy barrier of the system. Defects are essential to increase electric torque on the rotor network and to stabilize the switched rotor domains. At low biases and low initial rotator angles, slight reorientations of individual rotors can occur resulting in the rotator arms pointing in different directions. In conclusion, analysis reveals that the rotator arm directions here are not random, but are coordinated to minimize energy via cross talk among the rotors through dipolar interactions.« less

Debye ring diffraction elucidation of 2D photonic crystal self-assembly and ordering at the air-water interface.

PubMed

Smith, N L; Coukouma, A; Dubnik, S; Asher, S A

2017-12-06

We fabricate 2D photonic crystals (2DPC) by spreading a dispersion of charged colloidal particles (diameters = 409, 570, and 915 nm) onto the surface of electrolyte solutions using a needle tip flow method. When the interparticle electrostatic interaction potential is large, particles self-assemble into highly ordered hexagonal close packed (hcp) monolayers. Ordered 2DPC efficiently forward diffract monochromatic light to produce a Debye ring on a screen parallel to the 2DPC. The diameter of the Debye ring is inversely proportional to the 2DPC particle spacing, while the Debye ring brightness and thickness depends on the 2DPC ordering. The Debye ring thickness increases as the 2DPC order decreases. The Debye ring ordering measurements of 2DPC attached to glass slides track measurements of the 2D pair correlation function order parameter calculated from SEM micrographs. The Debye ring method was used to investigate the 2DPC particle spacing, and ordering at the air-solution interface of NaCl solutions, and for 2DPC arrays attached to glass slides. Surprisingly, the 2DPC ordering does not monotonically decrease as the salt concentration increases. This is because of chloride ion adsorption onto the anionic particle surfaces. This adsorption increases the particle surface charge and compensates for the decreased Debye length of the electric double layer when the NaCl concentration is below a critical value.

Characterization of Strain Due to Nitrogen Doping Concentration Variations in Heavy Doped 4H-SiC

NASA Astrophysics Data System (ADS)

Yang, Yu; Guo, Jianqiu; Raghothamachar, Balaji; Chan, Xiaojun; Kim, Taejin; Dudley, Michael

2018-02-01

Highly doped 4H-SiC will show a significant lattice parameter difference with respect to the undoped material. We have applied the recently developed monochromatic contour mapping technique for 4H-SiC crystals to a 4H-SiC wafer crystal characterized by nitrogen doping concentration variation across the whole sample surface using a synchrotron monochromatic x-ray beam. Strain maps of 0008 and - 2203 planes were derived by deconvoluting the lattice parameter variations from the lattice tilt. Analysis reveals markedly different strain values within and out of the basal plane indicating the strain induced by nitrogen doping is anisotropic in the 4H-SiC hexagonal crystal structure. The highest strain calculated along growth direction [0001] and along [1-100] on the closed packed basal plane is up to - 4 × 10-4 and - 2.7 × 10-3, respectively. Using an anisotropic elasticity model by separating the whole bulk crystal into numerous identical rectangular prism units, the measured strain was related to the doping concentration and the calculated highest nitrogen level inside wafer crystal was determined to be 1.5 × 1020 cm-3. This is in agreement with observation of double Shockley stacking faults in the highly doped region that are predicted to nucleate at nitrogen levels above 2 × 1019 cm-3.

Detector shape in hexagonal sampling grids

NASA Astrophysics Data System (ADS)

Baronti, Stefano; Capanni, Annalisa; Romoli, Andrea; Santurri, Leonardo; Vitulli, Raffaele

2001-12-01

Recent improvements in CCD technology make hexagonal sampling attractive for practical applications and bring a new interest on this topic. In the following the performances of hexagonal sampling are analyzed under general assumptions and compared with the performances of conventional rectangular sampling. This analysis will take into account both the lattice form (squared, rectangular, hexagonal, and regular hexagonal), and the pixel shape. The analyzed hexagonal grid will not based a-priori on a regular hexagon tessellation, i.e., no constraints will be made on the ratio between the sampling frequencies in the two spatial directions. By assuming an elliptic support for the spectrum of the signal being sampled, sampling conditions will be expressed for a generic hexagonal sampling grid, and a comaprison with the well-known sampling conditions for a comparable rectangular lattice will be performed. Further, by considering for sake of clarity a spectrum with a circular support, the comparison will be performed under the assumption of same number of pixels for unity of surface, and the particular case of regular hexagonal sampling grid will also be considered. Regular hexagonal lattice with regular hexagonal sensitivity shape of the detector elements will result as the best trade-off between the proposed sampling requirement. Concerning the detector shape, the hexagonal is more advantageous than the rectangular. To show that a figure of merit is defined which takes into account that the MTF (modulation transfer function) of a hexagonal detector is not separable, conversely from that of a rectangular detector. As a final result, octagonal shape detectors are compared to those with rectangular and hexagonal shape in the two hypotheses of equal and ideal fill factor, respectively.

Probing Electrochemical Adsorbate Structure and Reactions with In-Situ Atomic-Resolution Scanning Microscopy: Some Progress and Prospects

DTIC Science & Technology

1992-10-01

organized into hexagonal patterns, but unlike the monoatomic iodine adlayers noted above the close-packed atomic strings tend to lie along the gold ...adsorbate systems. Illustrative results of the former type are presented for the potential-dependent adsorption of iodide at low-index gold electrodes. The...presented for the potential-dependent adsorption of iodide at low-index gold electrodes. The virtues of acquiring "composite-domain" STM images, where

Comparison of the magnetic properties of metastable hexagonal close-packed Ni nanoparticles with those of the stable face-centered cubic Ni nanoparticles.

PubMed

Jeon, Yoon Tae; Moon, Je Yong; Lee, Gang Ho; Park, Jeunghee; Chang, Yongmin

2006-01-26

We report the first magnetic study of pure and metastable hexagonal close-packed (hcp) Ni nanoparticles (sample 1). We also produced stable face-centered cubic (fcc) Ni nanoparticles, as mixtures with the hcp Ni nanoparticles (samples 2 and 3). We compared the magnetic properties of the hcp Ni nanoparticles with those of the fcc Ni nanoparticles by observing the evolution of magnetic properties from those of the hcp Ni nanoparticles to those of the fcc Ni nanoparticles as the number of fcc Ni nanoparticles increased from sample 1 to sample 3. The blocking temperature (T(B)) of the hcp Ni nanoparticles is approximately 12 K for particle diameters ranging between 8.5 and 18 nm, whereas those of the fcc Ni nanoparticles are 250 and 270 K for average particle diameters of 18 and 26 nm, respectively. The hcp Ni nanoparticles seem to be antiferromagnetic for T < T(B) and paramagnetic for T > T(B). This is very different from the fcc Ni nanoparticles, which are ferromagnetic for T < T(B) and superparamagnetic for T > T(B). This unusual magnetic state of the metastable hcp Ni nanoparticles is likely related to their increased bond distance (2.665 angstroms), compared to that (2.499 angstroms) of the stable fcc Ni nanoparticles.

Magnetic ground state and magnon-phonon interaction in multiferroic h -YMnO3

NASA Astrophysics Data System (ADS)

Holm, S. L.; Kreisel, A.; Schäffer, T. K.; Bakke, A.; Bertelsen, M.; Hansen, U. B.; Retuerto, M.; Larsen, J.; Prabhakaran, D.; Deen, P. P.; Yamani, Z.; Birk, J. O.; Stuhr, U.; Niedermayer, Ch.; Fennell, A. L.; Andersen, B. M.; Lefmann, K.

2018-04-01

Inelastic neutron scattering has been used to study the magnetoelastic excitations in the multiferroic manganite hexagonal YMnO3. An avoided crossing is found between magnon and phonon modes close to the Brillouin zone boundary in the (a ,b ) plane. Neutron polarization analysis reveals that this mode has mixed magnon-phonon character. An external magnetic field along the c axis is observed to cause a linear field-induced splitting of one of the spin-wave branches. A theoretical description is performed, using a Heisenberg model of localized spins, acoustic phonon modes, and a magnetoelastic coupling via the single-ion magnetostriction. The model quantitatively reproduces the dispersion and intensities of all modes in the full Brillouin zone, describes the observed magnon-phonon hybridized modes, and quantifies the magnetoelastic coupling. The combined information, including the field-induced magnon splitting, allows us to exclude several of the earlier proposed models and point to the correct magnetic ground state symmetry, and provides an effective dynamic model relevant for the multiferroic hexagonal manganites.

Liquid Crystalline Assembly of Coil-Rod-Coil Molecules with Lateral Methyl Groups into 3-D Hexagonal and Tetragonal Assemblies

PubMed Central

Wang, Zhuoshi; Lan, Yu; Zhong, Keli; Liang, Yongri; Chen, Tie; Jin, Long Yi

2014-01-01

In this paper, we report the synthesis and self-assembly behavior of coil-rod-coil molecules, consisting of three biphenyls linked through a vinylene unit as a conjugated rod segment and poly(ethylene oxide) (PEO) with a degree of polymerization (DP) of 7, 12 and 17, incorporating lateral methyl groups between the rod and coil segments as the coil segment. Self-organized investigation of these molecules by means of differential scanning calorimetry (DSC), thermal polarized optical microscopy (POM) and X-ray diffraction (XRD) reveals that the lateral methyl groups attached to the surface of rod and coil segments, dramatically influence the self-assembling behavior in the liquid-crystalline mesophase. Molecule 1 with a relatively short PEO coil length (DP = 7) self-assembles into rectangular and oblique 2-dimensional columnar assemblies, whereas molecules 2 and 3 with DP of 12 and 17 respectively, spontaneously self-organize into unusual 3-dimensional hexagonal close-packed or body-centered tetragonal assemblies. PMID:24699045

First-principles study of crystallographic slip modes in ω-Zr.

PubMed

Kumar, Anil; Kumar, M Arul; Beyerlein, Irene J

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic 〈c〉, prismatic-II [Formula: see text] and pyramidal-II 〈c + a〉, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. Knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.

In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes

NASA Astrophysics Data System (ADS)

Liu, Zheng; Ma, Lulu; Shi, Gang; Zhou, Wu; Gong, Yongji; Lei, Sidong; Yang, Xuebei; Zhang, Jiangnan; Yu, Jingjiang; Hackenberg, Ken P.; Babakhani, Aydin; Idrobo, Juan-Carlos; Vajtai, Robert; Lou, Jun; Ajayan, Pulickel M.

2013-02-01

Graphene and hexagonal boron nitride (h-BN) have similar crystal structures with a lattice constant difference of only 2%. However, graphene is a zero-bandgap semiconductor with remarkably high carrier mobility at room temperature, whereas an atomically thin layer of h-BN is a dielectric with a wide bandgap of ~5.9 eV. Accordingly, if precise two-dimensional domains of graphene and h-BN can be seamlessly stitched together, hybrid atomic layers with interesting electronic applications could be created. Here, we show that planar graphene/h-BN heterostructures can be formed by growing graphene in lithographically patterned h-BN atomic layers. Our approach can create periodic arrangements of domains with size ranging from tens of nanometres to millimetres. The resulting graphene/h-BN atomic layers can be peeled off the growth substrate and transferred to various platforms including flexible substrates. We also show that the technique can be used to fabricate two-dimensional devices, such as a split closed-loop resonator that works as a bandpass filter.

A revisit to the temperature dependence of electrical resistivity of α - Titanium at low temperatures

NASA Astrophysics Data System (ADS)

Sharath Chandra, L. S.; Mondal, R.; Thamizhavel, A.; Dhar, S. K.; Roy, S. B.

2017-09-01

The temperature dependence of resistivity ρ(T) of a polycrystalline sample and a single crystal sample (current along the [0001] direction) of α - Titanium (Ti) at low temperatures is revisited to understand the electrical charge transport phenomena in this hexagonal closed pack metal. We show that the ρ(T) in single crystal Ti can be explained by considering the scattering of electrons due to electron-phonon, electron-electron, inter-band s-d and electron-impurity interactions, whereas the ρ(T) of polycrystalline Ti could not be explained by these interactions alone. We observed that the effects of the anisotropy of the hexagonal structure on the electronic band structure and the phonon dispersion need to be taken into account to explain ρ(T) of polycrystalline Ti. Two Debye temperatures corresponding to two different directions for the electron-phonon interactions and inter-band s-d scattering are needed to account the observed ρ(T) in polycrystalline Ti.

Biogenic twinned crystals exhibiting unique morphological symmetry

NASA Astrophysics Data System (ADS)

Hirsch, Anna; Gur, Dvir; Palmer, Ben; Addadi, Lia; Leiserowitz, Leslie; Kronik, Leeor

Guanine crystals are widely used in nature as components of multilayer reflectors. Organisms control the size, morphology, and arrangement of these crystals, to obtain a variety of optical ''devices''. The reflection systems found in the lens of the scallop eye and in the copepod cuticle are unique in that the multilayered reflectors are tiled together to form a contiguous packed array. In the former, square crystals are tiled to form a reflecting mirror. In the latter, hexagonal crystals are closely packed to produce brilliant colors. Based on electron diffraction, morphology considerations, and density functional theory, these crystals were shown to possess similar monoclinic crystal symmetry, which we have previously identified as different from that of synthetic anhydrous guanine. However, the crystals are different in that multiple twinning about the {012} and the {011} crystallographic planes results in square and hexagonal morphology, respectively. This is a unique example where controlled twinning is used as a strategy to form a morphology with higher symmetry than that of the underlying crystal, allowing for tilling that facilitates optical functionality.

Kirchhoff index of linear hexagonal chains

NASA Astrophysics Data System (ADS)

Yang, Yujun; Zhang, Heping

The resistance distance rij between vertices i and j of a connected (molecular) graph G is computed as the effective resistance between nodes i and j in the corresponding network constructed from G by replacing each edge of G with a unit resistor. The Kirchhoff index Kf(G) is the sum of resistance distances between all pairs of vertices. In this work, according to the decomposition theorem of Laplacian polynomial, we obtain that the Laplacian spectrum of linear hexagonal chain Ln consists of the Laplacian spectrum of path P2n+1 and eigenvalues of a symmetric tridiagonal matrix of order 2n + 1. By applying the relationship between roots and coefficients of the characteristic polynomial of the above matrix, explicit closed-form formula for Kirchhoff index of Ln is derived in terms of Laplacian spectrum. To our surprise, the Krichhoff index of Ln is approximately to one half of its Wiener index. Finally, we show that holds for all graphs G in a class of graphs including Ln.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, David R.; Morrow, Benjamin M.; Trujillo, Carl P.

Here, we present a series of experiments probing the martensitic α–ω (hexagonal close-packed to simple hexagonal) transition in titanium under shock-loading to peak stresses around 15 GPa. Gas-gun plate impact techniques were used to locate the α–ω transition stress with a laser-based velocimetry diagnostic. A change in the shock-wave profile at 10.1 GPa suggests the transition begins at this stress. A second experiment shock-loaded and then soft-recovered a similar titanium sample. We then analyzed this recovered material with electron-backscatter diffraction methods, revealing on average approximately 65% retained ω phase. Furthermore, based on careful analysis of the microstructure, we propose thatmore » the titanium never reached a full ω state, and that there was no observed phase-reversion from ω to α. Texture analysis suggests that any α titanium found in the recovered sample is the original α. The data show that both the α and ω phases are stable and can coexist even though the shock-wave presents as steady-state, at these stresses.« less

A Lamellar Complex of Lecithin and Poly-l-Tyrosine

PubMed Central

Giannoni, G.; Padden, F. J.; Roe, R. J.

1971-01-01

Complexes of poly-L-tyrosine (PT) with dipalmitoyllecithin, synthetic, (DPL) and with egg lecithin (EL) have been obtained by precipitation from methanol-water solutions. Chemical analysis indicates that both lecithins bind PT up to a limiting ratio of about 4 tyrosine residues/lecithin molecule. DPL-PT complexes have a lamellar structure closely resembling lecithin itself. In fact, DPL and DPL-PT lamellae have very nearly the same thickness as precipitated from methanol-water, although their swelling behavior on resuspension in pure water is different. The complexes crystallize in the form of hexagonal platelets, some monolayers and some with terraced spiral growths, with a thickness of 50-55 A. In X-ray and electron diffraction they yield sharp reflections at 4.14 A which are characteristic of hexagonal packing of phospholipid paraffinic chains. The order-disorder transition temperature of this crystalline lattice, determined by differential scanning calorimetry, is somewhat higher in the complex than in pure DPL. Physical models consistent with these observations are discussed. ImagesFIGURE 1 aFIGURE 1 b PMID:5134208

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory.

PubMed

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D V S; Shekhar, C; Elghazali, Moaz A; Naumov, Pavel G; Medvedev, Sergey A; Felser, C; Waghmare, U V; Sood, A K

2018-05-10

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at [Formula: see text] GPa for NbAs and [Formula: see text] GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at [Formula: see text] for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at [Formula: see text] for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Ferromagnetic interactions in chromium (III) doped YMnO3

NASA Astrophysics Data System (ADS)

Thakur, Rajesh K.; Thakur, Rasna; Kaurav, N.; Okram, G. S.; Gaur, N. K.

2016-05-01

Both of the reported compounds with compositions YMn1-xCrxO3 (x = 0.1 and 0.2) are synthesized by using the conventional solid state reaction method and their magnetic properties are analyzed vigilantly. The XRD pattern reveals the hexagonal structure of the reported compounds with space group P63cm (25-1079). The in-depth analysis of the magnetic measurements reveals the enhancement in the ferromagnetic character with Cr doping in YMnO3 compounds. The observed enhancement in the ferromagnetism is found to be due to the increased double exchange interactions among the Cr3+ and Mn3+ ions with Cr doping.

Quasi-Speckle Measurements of Close Double Stars With a CCD Camera

NASA Astrophysics Data System (ADS)

Harshaw, Richard

2017-01-01

CCD measurements of visual double stars have been an active area of amateur observing for several years now. However, most CCD measurements rely on “lucky imaging” (selecting a very small percentage of the best frames of a larger frame set so as to get the best “frozen” atmosphere for the image), a technique that has limitations with regards to how close the stars can be and still be cleanly resolved in the lucky image. In this paper, the author reports how using deconvolution stars in the analysis of close double stars can greatly enhance the quality of the autocorellogram, leading to a more precise solution using speckle reduction software rather than lucky imaging.

A coupled-cluster study of photodetachment cross sections of closed-shell anions

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Decleva, Piero; Coriani, Sonia

2014-11-01

We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H-, Li-, Na-, F-, Cl-, and OH-. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.

A coupled-cluster study of photodetachment cross sections of closed-shell anions.

PubMed

Cukras, Janusz; Decleva, Piero; Coriani, Sonia

2014-11-07

We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H(-), Li(-), Na(-), F(-), Cl(-), and OH(-). The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.

Double closed-loop cascade control for lower limb exoskeleton with elastic actuation.

PubMed

Zhu, Yanhe; Zheng, Tianjiao; Jin, Hongzhe; Yang, Jixing; Zhao, Jie

2015-01-01

Unlike traditional rigid actuators, the significant features of Series Elastic Actuator (SEA) are stable torque control, lower output impedance, impact resistance and energy storage. Recently, SEA has been applied in many exoskeletons. In such applications, a key issue is how to realize the human-exoskeleton movement coordination. In this paper, double closed-loop cascade control for lower limb exoskeleton with SEA is proposed. This control method consists of inner SEA torque loop and outer contact force loop. Utilizing the SEA torque control with a motor velocity loop, actuation performances of SEA are analyzed. An integrated exoskeleton control system is designed, in which joint angles are calculated by internal encoders and resolvers and contact forces are gathered by external pressure sensors. The double closed-loop cascade control model is established based on the feedback signals of internal and external sensor. Movement experiments are accomplished in our prototype of lower limb exoskeleton. Preliminary results indicate the exoskeleton movements with pilot can be realized stably by utilizing this double closed-loop cascade control method. Feasibility of the SEA in our exoskeleton robot and effectiveness of the control method are verified.

Bond-orientational analysis of hard-disk and hard-sphere structures.

PubMed

Senthil Kumar, V; Kumaran, V

2006-05-28

We report the bond-orientational analysis results for the thermodynamic, random, and homogeneously sheared inelastic structures of hard-disks and hard-spheres. The thermodynamic structures show a sharp rise in the order across the freezing transition. The random structures show the absence of crystallization. The homogeneously sheared structures get ordered at a packing fraction higher than the thermodynamic freezing packing fraction, due to the suppression of crystal nucleation. On shear ordering, strings of close-packed hard-disks in two dimensions and close-packed layers of hard-spheres in three dimensions, oriented along the velocity direction, slide past each other. Such a flow creates a considerable amount of fourfold order in two dimensions and body-centered-tetragonal (bct) structure in three dimensions. These transitions are the flow analogs of the martensitic transformations occurring in metals due to the stresses induced by a rapid quench. In hard-disk structures, using the bond-orientational analysis we show the presence of fourfold order. In sheared inelastic hard-sphere structures, even though the global bond-orientational analysis shows that the system is highly ordered, a third-order rotational invariant analysis shows that only about 40% of the spheres have face-centered-cubic (fcc) order, even in the dense and near-elastic limits, clearly indicating the coexistence of multiple crystalline orders. When layers of close-packed spheres slide past each other, in addition to the bct structure, the hexagonal-close-packed (hcp) structure is formed due to the random stacking faults. Using the Honeycutt-Andersen pair analysis and an analysis based on the 14-faceted polyhedra having six quadrilateral and eight hexagonal faces, we show the presence of bct and hcp signatures in shear ordered inelastic hard-spheres. Thus, our analysis shows that the dense sheared inelastic hard-spheres have a mixture of fcc, bct, and hcp structures.

Corrosion resistance of Zn-Al layered double hydroxide/poly(lactic acid) composite coating on magnesium alloy AZ31

NASA Astrophysics Data System (ADS)

Zeng, Rong-Chang; Li, Xiao-Ting; Liu, Zhen-Guo; Zhang, Fen; Li, Shuo-Qi; Cui, Hong-Zhi

2015-12-01

A Zn-Al layered double hydroxide (ZnAl-LDH) coating consisted of uniform hexagonal nano-plates was firstly synthesized by co-precipitation and hydrothermal treatment on the AZ31 alloy, and then a poly(lactic acid) (PLA) coating was sealed on the top layer of the ZnAl-LDH coating using vacuum freeze-drying. The characteristics of the ZnAl-LDH/PLA composite coatings were investigated by means of XRD, SEM, FTIR and EDS. The corrosion resistance of the coatings was assessed by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The results showed that the ZnAl-LDH coating contained a compact inner layer and a porous outer layer, and the PLA coating with a strong adhesion to the porous outer layer can prolong the service life of the ZnAl-LDH coating. The excellent corrosion resistance of this composite coating can be attributable to its barrier function, ion-exchange and self-healing ability.

The Adsorption of Dextranase onto Mg/Fe-Layered Double Hydroxide: Insight into the Immobilization

PubMed Central

Ding, Yi; Liu, Le; Fang, Yaowei; Zhang, Xu; Lyu, Mingsheng; Wang, Shujun

2018-01-01

We report the adsorption of dextranase on a Mg/Fe-layered double hydroxide (Mg/Fe-LDH). We focused the effects of different buffers, pH, and amino acids. The Mg/Fe-LDH was synthesized, and adsorption experiments were performed to investigate the effects. The maximum adsorption occurred in pH 7.0 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) buffer, and the maximum dextranase adsorption uptake was 1.38 mg/g (416.67 U/mg); histidine and phenylalanine could affect the adsorption. A histidine tag could be added to the protein to increase the adsorption significantly. The performance features and mechanism were investigated with X-ray diffraction patterns (XRD) and Fourier transform infrared spectra (FTIR). The protein could affect the crystal structure of LDH, and the enzyme was adsorbed on the LDH surface. The main interactions between the protein and LDH were electrostatic and hydrophobic. Histidine and phenylalanine could significantly affect the adsorption. The hexagonal morphology of LDH was not affected after adsorption. PMID:29562655

Wafer-Scale and Wrinkle-Free Epitaxial Growth of Single-Orientated Multilayer Hexagonal Boron Nitride on Sapphire.

PubMed

Jang, A-Rang; Hong, Seokmo; Hyun, Chohee; Yoon, Seong In; Kim, Gwangwoo; Jeong, Hu Young; Shin, Tae Joo; Park, Sung O; Wong, Kester; Kwak, Sang Kyu; Park, Noejung; Yu, Kwangnam; Choi, Eunjip; Mishchenko, Artem; Withers, Freddie; Novoselov, Kostya S; Lim, Hyunseob; Shin, Hyeon Suk

2016-05-11

Large-scale growth of high-quality hexagonal boron nitride has been a challenge in two-dimensional-material-based electronics. Herein, we present wafer-scale and wrinkle-free epitaxial growth of multilayer hexagonal boron nitride on a sapphire substrate by using high-temperature and low-pressure chemical vapor deposition. Microscopic and spectroscopic investigations and theoretical calculations reveal that synthesized hexagonal boron nitride has a single rotational orientation with AA' stacking order. A facile method for transferring hexagonal boron nitride onto other target substrates was developed, which provides the opportunity for using hexagonal boron nitride as a substrate in practical electronic circuits. A graphene field effect transistor fabricated on our hexagonal boron nitride sheets shows clear quantum oscillation and highly improved carrier mobility because the ultraflatness of the hexagonal boron nitride surface can reduce the substrate-induced degradation of the carrier mobility of two-dimensional materials.

Monitoring arrangement for vented nuclear fuel elements

DOEpatents

Campana, Robert J.

1981-01-01

In a nuclear fuel reactor core, fuel elements are arranged in a closely packed hexagonal configuration, each fuel element having diametrically opposed vents permitting 180.degree. rotation of the fuel elements to counteract bowing. A grid plate engages the fuel elements and forms passages for communicating sets of three, four or six individual vents with respective monitor lines in order to communicate vented radioactive gases from the fuel elements to suitable monitor means in a manner readily permitting detection of leakage in individual fuel elements.

Divorced Eutectic Solidification of Mg-Al Alloys

NASA Astrophysics Data System (ADS)

Monas, Alexander; Shchyglo, Oleg; Kim, Se-Jong; Yim, Chang Dong; Höche, Daniel; Steinbach, Ingo

2015-08-01

We present simulations of the nucleation and equiaxed dendritic growth of the primary hexagonal close-packed -Mg phase followed by the nucleation of the -phase in interdendritic regions. A zoomed-in region of a melt channel under eutectic conditions is investigated and compared with experiments. The presented simulations allow prediction of the final properties of an alloy based on process parameters. The obtained results give insight into the solidification processes governing the microstructure formation of Mg-Al alloys, allowing their targeted design for different applications.

Photon-counting hexagonal pixel array CdTe detector: Spatial resolution characteristics for image-guided interventional applications

PubMed Central

Shrestha, Suman; Karellas, Andrew; Shi, Linxi; Gounis, Matthew J.; Bellazzini, Ronaldo; Spandre, Gloria; Brez, Alessandro; Minuti, Massimo

2016-01-01

Purpose: High-resolution, photon-counting, energy-resolved detector with fast-framing capability can facilitate simultaneous acquisition of precontrast and postcontrast images for subtraction angiography without pixel registration artifacts and can facilitate high-resolution real-time imaging during image-guided interventions. Hence, this study was conducted to determine the spatial resolution characteristics of a hexagonal pixel array photon-counting cadmium telluride (CdTe) detector. Methods: A 650 μm thick CdTe Schottky photon-counting detector capable of concurrently acquiring up to two energy-windowed images was operated in a single energy-window mode to include photons of 10 keV or higher. The detector had hexagonal pixels with apothem of 30 μm resulting in pixel pitch of 60 and 51.96 μm along the two orthogonal directions. The detector was characterized at IEC-RQA5 spectral conditions. Linear response of the detector was determined over the air kerma rate relevant to image-guided interventional procedures ranging from 1.3 nGy/frame to 91.4 μGy/frame. Presampled modulation transfer was determined using a tungsten edge test device. The edge-spread function and the finely sampled line spread function accounted for hexagonal sampling, from which the presampled modulation transfer function (MTF) was determined. Since detectors with hexagonal pixels require resampling to square pixels for distortion-free display, the optimal square pixel size was determined by minimizing the root-mean-squared-error of the aperture functions for the square and hexagonal pixels up to the Nyquist limit. Results: At Nyquist frequencies of 8.33 and 9.62 cycles/mm along the apothem and orthogonal to the apothem directions, the modulation factors were 0.397 and 0.228, respectively. For the corresponding axis, the limiting resolution defined as 10% MTF occurred at 13.3 and 12 cycles/mm, respectively. Evaluation of the aperture functions yielded an optimal square pixel size of 54 μm. After resampling to 54 μm square pixels using trilinear interpolation, the presampled MTF at Nyquist frequency of 9.26 cycles/mm was 0.29 and 0.24 along the orthogonal directions and the limiting resolution (10% MTF) occurred at approximately 12 cycles/mm. Visual analysis of a bar pattern image showed the ability to resolve close to 12 line-pairs/mm and qualitative evaluation of a neurovascular nitinol-stent showed the ability to visualize its struts at clinically relevant conditions. Conclusions: Hexagonal pixel array photon-counting CdTe detector provides high spatial resolution in single-photon counting mode. After resampling to optimal square pixel size for distortion-free display, the spatial resolution is preserved. The dual-energy capabilities of the detector could allow for artifact-free subtraction angiography and basis material decomposition. The proposed high-resolution photon-counting detector with energy-resolving capability can be of importance for several image-guided interventional procedures as well as for pediatric applications. PMID:27147324

Photon-counting hexagonal pixel array CdTe detector: Spatial resolution characteristics for image-guided interventional applications.

PubMed

Vedantham, Srinivasan; Shrestha, Suman; Karellas, Andrew; Shi, Linxi; Gounis, Matthew J; Bellazzini, Ronaldo; Spandre, Gloria; Brez, Alessandro; Minuti, Massimo

2016-05-01

High-resolution, photon-counting, energy-resolved detector with fast-framing capability can facilitate simultaneous acquisition of precontrast and postcontrast images for subtraction angiography without pixel registration artifacts and can facilitate high-resolution real-time imaging during image-guided interventions. Hence, this study was conducted to determine the spatial resolution characteristics of a hexagonal pixel array photon-counting cadmium telluride (CdTe) detector. A 650 μm thick CdTe Schottky photon-counting detector capable of concurrently acquiring up to two energy-windowed images was operated in a single energy-window mode to include photons of 10 keV or higher. The detector had hexagonal pixels with apothem of 30 μm resulting in pixel pitch of 60 and 51.96 μm along the two orthogonal directions. The detector was characterized at IEC-RQA5 spectral conditions. Linear response of the detector was determined over the air kerma rate relevant to image-guided interventional procedures ranging from 1.3 nGy/frame to 91.4 μGy/frame. Presampled modulation transfer was determined using a tungsten edge test device. The edge-spread function and the finely sampled line spread function accounted for hexagonal sampling, from which the presampled modulation transfer function (MTF) was determined. Since detectors with hexagonal pixels require resampling to square pixels for distortion-free display, the optimal square pixel size was determined by minimizing the root-mean-squared-error of the aperture functions for the square and hexagonal pixels up to the Nyquist limit. At Nyquist frequencies of 8.33 and 9.62 cycles/mm along the apothem and orthogonal to the apothem directions, the modulation factors were 0.397 and 0.228, respectively. For the corresponding axis, the limiting resolution defined as 10% MTF occurred at 13.3 and 12 cycles/mm, respectively. Evaluation of the aperture functions yielded an optimal square pixel size of 54 μm. After resampling to 54 μm square pixels using trilinear interpolation, the presampled MTF at Nyquist frequency of 9.26 cycles/mm was 0.29 and 0.24 along the orthogonal directions and the limiting resolution (10% MTF) occurred at approximately 12 cycles/mm. Visual analysis of a bar pattern image showed the ability to resolve close to 12 line-pairs/mm and qualitative evaluation of a neurovascular nitinol-stent showed the ability to visualize its struts at clinically relevant conditions. Hexagonal pixel array photon-counting CdTe detector provides high spatial resolution in single-photon counting mode. After resampling to optimal square pixel size for distortion-free display, the spatial resolution is preserved. The dual-energy capabilities of the detector could allow for artifact-free subtraction angiography and basis material decomposition. The proposed high-resolution photon-counting detector with energy-resolving capability can be of importance for several image-guided interventional procedures as well as for pediatric applications.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adidharma, Hertanto, E-mail: adidharm@uwyo.edu; Tan, Sugata P.

Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T{sup ∗} ≤ 1.20) and high densities (0.96 ≤ ρ{sup ∗} ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe themore » properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Streubel, Robert; Kronast, Florian; Reiche, Christopher F.

For this work, we studied curvature-driven modifications to the magnetostatic coupling of vortex circulation and polarity in soft-magnetic closely packed cap arrays. A phase diagram for the magnetic remanent/transition states at room temperature as a function of diameter and thickness was assembled. For specimens with vortex remanent state (40 nm-thick Permalloy on 330 nm spherical nanoparticles), both vortex circulation and polarity were visualized. Intercap coupling upon vortex nucleation leads to the formation of vortex circulation patterns in closely packed arrays. The remanent circulation pattern can be tailored choosing the direction of the applied magnetic field with respect to the symmetrymore » axis of the hexagonal array. An even and random distribution of vortex polarity indicates the absence of any circulation-polarity coupling.« less

Simple fabrication of closed-packed IR microlens arrays on silicon by femtosecond laser wet etching

NASA Astrophysics Data System (ADS)

Meng, Xiangwei; Chen, Feng; Yang, Qing; Bian, Hao; Du, Guangqing; Hou, Xun

2015-10-01

We demonstrate a simple route to fabricate closed-packed infrared (IR) silicon microlens arrays (MLAs) based on femtosecond laser irradiation assisted by wet etching method. The fabricated MLAs show high fill factor, smooth surface and good uniformity. They can be used as optical devices for IR applications. The exposure and etching parameters are optimized to obtain reproducible microlens with hexagonal and rectangular arrangements. The surface roughness of the concave MLAs is only 56 nm. This presented method is a maskless process and can flexibly change the size, shape and the fill factor of the MLAs by controlling the experimental parameters. The concave MLAs on silicon can work in IR region and can be used for IR sensors and imaging applications.

A Geometric Principle May Guide Self-Assembly of Fullerene Cages from Clathrin Triskelia and from Carbon Atoms☆

PubMed Central

Schein, Stan; Sands-Kidner, Michelle

2008-01-01

Abstract Clathrin triskelia and carbon atoms alike self-assemble into a limited selection of fullerene cages (with n three connected vertices, 3n/2 edges, 12 pentagonal faces, and (n−20)/2 hexagonal faces). We show that a geometric constraint—exclusion of head-to-tail dihedral angle discrepancies (DADs)—explains this limited selection as well as successful assembly into such closed cages in the first place. An edge running from a pentagon to a hexagon has a DAD, since the dihedral angles about the edge broaden from its pentagon (tail) end to its hexagon (head) end. Of the 21 configurations of a central face and surrounding faces, six have such DAD vectors arranged head-to-tail. Of the 5770 mathematically possible fullerene cages for n ≤ 60, excluding those with any of the six configurations leaves just 15 cages plus buckminsterfullerene (n = 60), among them the known clathrin cages. Of the 216,739 mathematically possible cages for 60 < n ≤ 84, just the 50 that obey the isolated-pentagon rule, among them known carbon cages, pass. The absence of likely fullerenes for some n (30,34,46,48,52–58,62–68) explains the abundance of certain cages, including buckminsterfullerene. These principles also suggest a “probable roads” path to self-assembly in place of pentagon-road and fullerene-road hypotheses. PMID:17921209

New Findings on the Phase Transitions in Li(sub 1-x)CoO(sub 2) and Li(sub 1-x)NiO(sub 2) Cathode Materials During Cycling: In Situ Synchrotron X-Ray Diffraction Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, X. Q.; Sun, X.; McBreen, J.

The authors have utilized synchrotron x-ray radiation to perform ''in situ'' x-ray diffraction studies on Li{sub 1-x}CoO{sub 2} and Li{sub 1-x}NiO{sub 2} cathodes. A C/10 charging rate was used for a Li/Li{sub 1-x}CoO{sub 2} cell. For the Li/Li{sub 1-x}NiO{sub 2} cells, C/13 and C/84 rates were applied. The in situ XRD data were collected during the first charge from 3.5 to 5.2 V. For the Li{sub 1-x}CoO{sub 2} cathode, in the composition range of x = 0 to x = 0.5, a new intermediate phase H2a was observed in addition to the two expected hexagonal phases H1 and H2. Inmore » the region very close to x = 0.5, some spectral signatures for the formation of a monoclinic phase M1 were also observed. Further, in the x = 0.8 to x = 1 region, the formation of a CdI{sub 2} type hexagonal phase has been confirmed. However, this new phase is transformed from a CdCl{sub 2} type hexagonal phase, rather than from a monoclinic phase M2 as previously reported in the literature. For the Li{sub 1-x}NiO{sub 2} system, by taking the advantage of the high resolution in 2{theta} angles through the synchrotron based XRD technique, they were able to identify a two-phase coexistence region of hexagonal phase H1 and H2, which has been mistakenly indexed as a single phase region for monoclinic phase M1. Interesting similarities and differences between these two systems are also discussed.« less

Rotating non-Boussinesq convection: oscillating hexagons

NASA Astrophysics Data System (ADS)

Moroz, Vadim; Riecke, Hermann; Pesch, Werner

2000-11-01

Within weakly nonlinear theory hexagon patterns are expected to undergo a Hopf bifurcation to oscillating hexagons when the chiral symmetry of the system is broken. Quite generally, the oscillating hexagons are expected to exhibit bistability of spatio-temporal defect chaos and periodic dynamics. This regime is described by the complex Ginzburg-Landau equation, which has been investigated theoretically in great detail. Its complex dynamics have, however, not been observed in experiments. Starting from the Navier-Stokes equations with realistic boundary conditions, we derive the three coupled real Ginzburg-Landau equations describing hexagons in rotating non-Boussinesq convection. We use them to provide quantitative results for the wavenumber range of stability of the stationary hexagons as well as the range of existence and stability of the oscillating hexagons. Our investigation is complemented by direct numerical simulations of the Navier-Stokes equations.

Arrays of quasi-hexagonally ordered silica nanopillars with independently controlled areal density, diameter and height gradients

NASA Astrophysics Data System (ADS)

Özdemir, Burcin; Huang, Wenting; Plettl, Alfred; Ziemann, Paul

2015-03-01

A consecutive fabrication approach of independently tailored gradients of the topographical parameters distance, diameter and height in arrays of well-ordered nanopillars on smooth SiO2-Si-wafers is presented. For this purpose, previously reported preparation techniques are further developed and combined. First, self-assembly of Au-salt loaded micelles by dip-coating with computer-controlled pulling-out velocities and subsequent hydrogen plasma treatment produce quasi-hexagonally ordered, 2-dimensional arrays of Au nanoparticles (NPs) with unidirectional variations of the interparticle distances along the pulling direction between 50-120 nm. Second, the distance (or areal density) gradient profile received in this way is superimposed with a diameter-controlled gradient profile of the NPs applying a selective photochemical growth technique. For demonstration, a 1D shutter is used for locally defined UV exposure times to prepare Au NP size gradients varying between 12 and 30 nm. Third, these double-gradient NP arrangements serve as etching masks in a following reactive ion etching step delivering arrays of nanopillars. For height gradient generation, the etching time is locally controlled by applying a shutter made from Si wafer piece. Due to the high flexibility of the etching process, the preparation route works on various materials such as cover slips, silicon, silicon oxide, silicon nitride and silicon carbide.

Diffractive centrosymmetric 3D-transmission phase gratings positioned at the image plane of optical systems transform lightlike 4D-WORLD as tunable resonators into spectral metrics...

NASA Astrophysics Data System (ADS)

Lauinger, Norbert

1999-08-01

Diffractive 3D phase gratings of spherical scatterers dense in hexagonal packing geometry represent adaptively tunable 4D-spatiotemporal filters with trichromatic resonance in visible spectrum. They are described in the (lambda) - chromatic and the reciprocal (nu) -aspects by reciprocal geometric translations of the lightlike Pythagoras theorem, and by the direction cosine for double cones. The most elementary resonance condition in the lightlike Pythagoras theorem is given by the transformation of the grating constants gx, gy, gz of the hexagonal 3D grating to (lambda) h1h2h3 equals (lambda) 111 with cos (alpha) equals 0.5. Through normalization of the chromaticity in the von Laue-interferences to (lambda) 111, the (nu) (lambda) equals (lambda) h1h2h3/(lambda) 111-factor of phase velocity becomes the crucial resonance factor, the 'regulating device' of the spatiotemporal interaction between 3D grating and light, space and time. In the reciprocal space equal/unequal weights and times in spectral metrics result at positions of interference maxima defined by hyperbolas and circles. A database becomes built up by optical interference for trichromatic image preprocessing, motion detection in vector space, multiple range data analysis, patchwide multiple correlations in the spatial frequency spectrum, etc.

Multivariate statistical characterization of charged and uncharged domain walls in multiferroic hexagonal YMnO3 single crystal visualized by a spherical aberration-corrected STEM.

PubMed

Matsumoto, Takao; Ishikawa, Ryo; Tohei, Tetsuya; Kimura, Hideo; Yao, Qiwen; Zhao, Hongyang; Wang, Xiaolin; Chen, Dapeng; Cheng, Zhenxiang; Shibata, Naoya; Ikuhara, Yuichi

2013-10-09

A state-of-the-art spherical aberration-corrected STEM was fully utilized to directly visualize the multiferroic domain structure in a hexagonal YMnO3 single crystal at atomic scale. With the aid of multivariate statistical analysis (MSA), we obtained unbiased and quantitative maps of ferroelectric domain structures with atomic resolution. Such a statistical image analysis of the transition region between opposite polarizations has confirmed atomically sharp transitions of ferroelectric polarization both in antiparallel (uncharged) and tail-to-tail 180° (charged) domain boundaries. Through the analysis, a correlated subatomic image shift of Mn-O layers with that of Y layers, exhibiting a double-arc shape of reversed curvatures, have been elucidated. The amount of image shift in Mn-O layers along the c-axis is statistically significant as small as 0.016 nm, roughly one-third of the evident image shift of 0.048 nm in Y layers. Interestingly, a careful analysis has shown that such a subatomic image shift in Mn-O layers vanishes at the tail-to-tail 180° domain boundaries. Furthermore, taking advantage of the annular bright field (ABF) imaging technique combined with MSA, the tilting of MnO5 bipyramids, the very core mechanism of multiferroicity of the material, is evaluated.

Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium.

PubMed

Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake; Tsuru, Tomohito

2016-06-03

Compared to cubic metals, whose primary slip mode includes twelve equivalent systems, the lower crystalline symmetry of hexagonal close-packed metals results in a reduced number of equivalent primary slips and anisotropy in plasticity, leading to brittleness at the ambient temperature. At higher temperatures, the ductility of hexagonal close-packed metals improves owing to the activation of secondary ⟨c+a⟩ pyramidal slip systems. Thus, understanding the fundamental properties of corresponding dislocations is essential for the improvement of ductility at the ambient temperature. Here, we present the results of large-scale ab initio calculations for ⟨c+a⟩ pyramidal screw dislocations in magnesium and show that their slip behavior is a stark counterexample to the conventional wisdom that a slip plane is determined by the stacking fault plane of dislocations. A stacking fault between dissociated partial dislocations can assume a nonplanar shape with a negligible energy cost and can migrate normal to its plane by a local shuffling of atoms. Partial dislocations dissociated on a {21[over ¯]1[over ¯]2} plane "slither" in the {011[over ¯]1} plane, dragging the stacking fault with them in response to an applied shear stress. This finding resolves the apparent discrepancy that both {21[over ¯]1[over ¯]2} and {011[over ¯]1} slip traces are observed in experiments while ab initio calculations indicate that dislocations preferably dissociate in the {21[over ¯]1[over ¯]2} planes.

Facile green fabrication of nanostructure ZnO plates, bullets, flower, prismatic tip, closed pine cone: Their antibacterial, antioxidant, photoluminescent and photocatalytic properties.

PubMed

Madan, H R; Sharma, S C; Udayabhanu; Suresh, D; Vidya, Y S; Nagabhushana, H; Rajanaik, H; Anantharaju, K S; Prashantha, S C; Sadananda Maiya, P

2016-01-05

Green synthesis of multifunctional Zinc oxide nanoparticles (NPs) with a variety of morphologies were achieved by low temperature solution combustion route employing neem (Azadirachta indica) extract as fuel. The nanoparticles were characterized by PXRD, FTIR, XPS, Raman and UV-Visible spectroscopic studies. The Morphologies were studied by SEM and TEM analysis. The NPs were subjected for photoluminescence, photocatalytic, antibacterial and antioxidant activity studies. PXRD pattern confirmed the hexagonal wurtzite structure of the product. SEM images indicated the transformation of mushroom like hexagonal disks to bullets, buds, cones, bundles and closed pine cone structured NPs with increase in the concentration of neem extract in reaction mixture. The NPs exhibited prominent green emission due to the presence of intrinsic defect centers. The as-formed bullet shaped ZnO with 4ml of neem extract was found to decolorize Methylene blue (MB) under Sunlight and UV light irradiation. The antibacterial studies indicated that ZnO NPs of concentration 500, 750 and 1000μg resulted in significant antibacterial activity on Klebsiella aerogenes and Staphylococcus aureus but not against Escherichia coli and Pseudomonas aeruginosa in agar well diffusion method. Further, ZnO NPs exhibited significant antioxidant activity against scavenging DPPH free radicals. The current investigation demonstrated green engineering method for the synthesis of multifunctional ZnO NPs with interesting morphologies using neem extract. Copyright © 2015 Elsevier B.V. All rights reserved.

Development and testing of shingle-type solar cell modules. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shepard, N.F.

1979-02-28

The design, development, fabrication and testing of a shingle-type terrestrial solar cell module which produces 98 watts/m/sup 2/ of exposed module area at 1 kW/m/sup 2/ insolation and 61/sup 0/C are reported. These modules make it possible to easily incorporate photovoltaic power generation into the sloping roofs of residential or commercial buildings by simply nailing the modules to the plywood roof sheathing. This design consists of nineteen series-connected 53 mm diameter solar cells arranged in a closely packaged hexagon configuration. These cells are individually bonded to the embossed surface of a 3 mm thick thermally tempered hexagon-shaped piece of ASGmore » SUNADEX glass. Monsanto SAFLEX polyvinyl butyral is used as the laminating adhesive. RTVII functions as the encapsulant between the underside of the glass superstrate and a rear protective sheet of 0.8 mm thick TEXTOLITE. The semi-flexible portion of each shingle module is a composite laminate construction consisting of outer layers of B.F. Goodrich FLEXSEAL and an epichlorohydrin closed cell foam core. The module design has satisfactorily survived the JPL-defined qualification testing program which includes 50 thermal cycles between -40 and +90/sup 0/C, a seven-day temperature-humidity exposure test and a mechanical integrity test consisting of a bidirectional cyclic loading at 2390 Pa (50 lb/ft/sup 2/) which is intended to simulate loads due to a 45 m/s (100 mph) wind.« less

Development of Low-cost, High Energy-per-unit-area Solar Cell Modules

NASA Technical Reports Server (NTRS)

Jones, G. T.; Chitre, S.; Rhee, S. S.

1978-01-01

The development of two hexagonal solar cell process sequences, a laserscribing process technique for scribing hexagonal and modified hexagonal solar cells, a large through-put diffusion process, and two surface macrostructure processes suitable for large scale production is reported. Experimental analysis was made on automated spin-on anti-reflective coating equipment and high pressure wafer cleaning equipment. Six hexagonal solar cell modules were fabricated. Also covered is a detailed theoretical analysis on the optimum silicon utilization by modified hexagonal solar cells.

Mössbauer studies of iron hydride at high pressure

NASA Astrophysics Data System (ADS)

Choe, I.; Ingalls, R.; Brown, J. M.; Sato-Sorensen, Y.; Mills, R.

1991-07-01

We have measured in situ Mössbauer spectra of iron hydride made in a diamond anvil cell at high pressure and room temperature. The spectra show a sudden change at 3.5+/-0.5 GPa from a single hyperfine pattern to a superposition of three. The former pattern results from normal α-iron with negligible hydrogen content, and the latter from residual α-iron plus newly formed iron hydride. Between 3.5 and 10.4 GPa, the extra hydride pattern have hyperfine fields for one ranging from 276 to 263 kOe, and the other, from 317 to 309 kOe. Both have isomer shifts of about 0.4 mm/sec, and negligible quadrupole splittings. X-ray studies on quenched samples have shown that iron hydride is of double hexagonal close-packed structure, whose two nonequivalent iron sites may account for the observation of two different patterns. Even allowing for the effect of volume expansion, the observed isomer shifts for the hydride are considerably more positive than those of other metallic phases of iron. At the same time, the hyperfine fields are slightly smaller than that of α-iron. As a possible explanation, one may expect a bonding of hydrogen with iron, which would result in a small reduction of 4s electrons, possibly accompanied by a small increase of 3d electrons compared with the neutral atom in metallic iron. The difference between the hyperfine fields in the two spectra are presumably due to the different symmetry at the two iron sites.

Architecture of optical sensor for recognition of multiple toxic metal ions from water.

PubMed

Shenashen, M A; El-Safty, S A; Elshehy, E A

2013-09-15

Here, we designed novel optical sensor based on the wormhole hexagonal mesoporous core/multi-shell silica nanoparticles that enabled the selective recognition and removal of these extremely toxic metals from drinking water. The surface-coating process of a mesoporous core/double-shell silica platforms by several consequence decorations using a cationic surfactant with double alkyl tails (CS-DAT) and then a synthesized dicarboxylate 1,5-diphenyl-3-thiocarbazone (III) signaling probe enabled us to create a unique hierarchical multi-shell sensor. In this design, the high loading capacity and wrapping of the CS-DAT and III organic moieties could be achieved, leading to the formation of silica core with multi-shells that formed from double-silica, CS-DAT, and III dressing layers. In this sensing system, notable changes in color and reflectance intensity of the multi-shelled sensor for Cu(2+), Co(2+), Cd(2+), and Hg(2+) ions, were observed at pH 2, 8, 9.5 and 11.5, respectively. The multi-shelled sensor is added to enable accessibility for continuous monitoring of several different toxic metal ions and efficient multi-ion sensing and removal capabilities with respect to reversibility, selectivity, and signal stability. Copyright © 2013 Elsevier B.V. All rights reserved.

One-dimensional Confinement Effect on the Self-assembly of Symmetric H-shaped Copolymers in a Thin Film.

PubMed

Mu, Dan; Li, Jian-Quan; Feng, Sheng-Yu

2017-10-19

The self-assembly of a reformed symmetric H-shaped copolymer with four hydrophilic branches and one hydrophobic stem was systematically investigated. The existence of vacancies is vital to regulate the sizes of self-assembled cylinders to be able to form a hexagonal arrangement. With the introduction of horizontal-orientated confinement, a micellar structure is formed through a coalescence mechanism. The short acting distance and large influencing area of the confinement produces numerous small-sized micelles. Additionally, the cycled "contraction-expansion" change helps achieve hexagonal arrangement. In contrast, the introduction of lateral-oriented confinement with long acting distance and small influencing area cannot change the cylindrical structure. Under the fission mechanism, in which the larger cylinder splits into smaller ones, it is quite efficient to generate hierarchical-sized cylinders from larger-sized cylinders in the middle region and smaller-sized cylinders near both walls. The results indicate the possibility of regulating the characteristics of a nanomaterial by tuning the molecular structure of the copolymer and the parameters of the introduced confinement, which are closely related to the self-assembly structure.

Assembling substrate-less plasmonic metacrystals at the oil/water interface for multiplex ultratrace analyte detection.

PubMed

Lee, Yih Hong; Lee, Hiang Kwee; Ho, Jonathan Yong Chew; Yang, Yijie; Ling, Xing Yi

2016-08-15

Current substrate-less SERS platforms are limited to uncontrolled aggregation of plasmonic nanoparticles or quasi-crystalline arrays of spherical nanoparticles, with no study on how the lattice structures formed by nanoparticle self-assembly affect their detection capabilities. Here, we organize Ag octahedral building blocks into two large-area plasmonic metacrystals at the oil/water interface, and investigate their in situ SERS sensing capabilities. Amphiphilic octahedra assemble into a hexagonal close-packed metacrystal, while hydrophobic octahedra assemble into an open square metacrystal. The lower packing density square metacrystal gives rise to much stronger SERS enhancement than the denser packing hexagonal metacrystal, arising from the larger areas of plasmonic hotspots within the square metacrystal at the excitation wavelength. We further demonstrate the ability of the square metacrystal to achieve quantitative ultratrace detection of analytes from both the aqueous and organic phases. Detection limits are at the nano-molar levels, with analytical enhancement factors reaching 10(8). In addition, multiplex detection across both phases can be achieved in situ without any loss of signal quantitation.

Progress on ten-meter optical receiver telescope

NASA Technical Reports Server (NTRS)

Shaik, Kamran

1992-01-01

A ten-meter hexagonally segmented Cassegrain optical telescope is being considered at the Jet Propulsion Laboratory for use as a research and development facility for optical communications technology. The goal of the study is to demonstrate technology which can eventually be used to develop a network of such telescopes to continuously track and communicate with the spacecraft. Hence, the technology has to be economical enough to allow replication for a ground or space based network. As we need to collect signal photons only, the telescope cost can be substantially reduced by accepting lower image quality. An important design consideration for the telescope is its ability to look very close to the sun. The telescope for optical communications must function during the daytime. Indeed, for some planetary missions it may be necessary that the system be capable of looking within a few degrees of the sun. To enable this, a unique sunshade consisting of hexagonal tubes in precise alignment with the mirror segments has been proposed which will also serve as the support for the secondary. Recent progress on the design and analysis of such an optical reception station is discussed here.

Crystallization of FcpA from Leptospira, a novel flagellar protein that is essential for pathogenesis.

PubMed

San Martin, Fabiana; Mechaly, Ariel E; Larrieux, Nicole; Wunder, Elsio A; Ko, Albert I; Picardeau, Mathieu; Trajtenberg, Felipe; Buschiazzo, Alejandro

2017-03-01

The protein FcpA is a unique component of the flagellar filament of spirochete bacteria belonging to the genus Leptospira. Although it plays an essential role in translational motility and pathogenicity, no structures of FcpA homologues are currently available in the PDB. Its three-dimensional structure will unveil the novel motility mechanisms that render pathogenic Leptospira particularly efficient at invading and disseminating within their hosts, causing leptospirosis in humans and animals. FcpA from L. interrogans was purified and crystallized, but despite laborious attempts no useful X ray diffraction data could be obtained. This challenge was solved by expressing a close orthologue from the related saprophytic species L. biflexa. Three different crystal forms were obtained: a primitive and a centred monoclinic form, as well as a hexagonal variant. All forms diffracted X-rays to suitable resolutions for crystallographic analyses, with the hexagonal type typically reaching the highest limits of 2.0 Å and better. A variation of the quick-soaking procedure resulted in an iodide derivative that was instrumental for single-wavelength anomalous diffraction methods.

First-principles study of crystallographic slip modes in ω-Zr

DOE PAGES

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene Jane

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic < c >, prismatic-II <101¯0> and pyramidal-II < c+a >, which are distinct from the ground state hexagonal close packed α phase of Zr.more » Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. In conclusion, knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.« less

Structural principles and thermoelectric properties of polytypic group 14 clathrate-II frameworks.

PubMed

Karttunen, Antti J; Fässler, Thomas F

2013-06-24

We have investigated the structural principles and thermoelectric properties of polytypic group 14 clathrate-II frameworks using quantum chemical methods. The experimentally known cubic 3C polytype was found to be the energetically most favorable framework, but the studied hexagonal polytypes (2 H, 4 H, 6 H, 8 H, 10 H) lie energetically close to it. In the case of germanium, the energy difference between the 3C and 6H clathrate-II polytypes is ten times smaller than the difference between the experimentally known 3C-Ge (α-Ge) and 4H-Ge polytypes. The thermoelectric properties of guest-occupied clathrate-II structures were investigated for compositions Na-Rb-Ga-Ge and Ge-As-I. The clathrate-II structures show promising thermoelectric properties and the highest Seebeck coefficients and thermoelectric power factors were predicted for the 3C polytype. The structural anisotropy of the largest studied hexagonal polytypes affects their thermoelectric power factors by over a factor of two. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The α–ω phase transition in shock-loaded titanium

DOE PAGES

Jones, David R.; Morrow, Benjamin M.; Trujillo, Carl P.; ...

2017-07-28

Here, we present a series of experiments probing the martensitic α–ω (hexagonal close-packed to simple hexagonal) transition in titanium under shock-loading to peak stresses around 15 GPa. Gas-gun plate impact techniques were used to locate the α–ω transition stress with a laser-based velocimetry diagnostic. A change in the shock-wave profile at 10.1 GPa suggests the transition begins at this stress. A second experiment shock-loaded and then soft-recovered a similar titanium sample. We then analyzed this recovered material with electron-backscatter diffraction methods, revealing on average approximately 65% retained ω phase. Furthermore, based on careful analysis of the microstructure, we propose thatmore » the titanium never reached a full ω state, and that there was no observed phase-reversion from ω to α. Texture analysis suggests that any α titanium found in the recovered sample is the original α. The data show that both the α and ω phases are stable and can coexist even though the shock-wave presents as steady-state, at these stresses.« less

Geometrical aspects of the frustration in the cubic phases of lyotropic liquid crystals.

PubMed Central

Anderson, D M; Gruner, S M; Leibler, S

1988-01-01

Bicontinuous cubic phases, composed of bilayers arranged in the geometries of periodic minimal surfaces, are found in a variety of different lipid/water systems. It has been suggested recently that these cubic structures arrive as the result of competition between two free-energy terms: the curvature energy of each monolayer and the stretching energy of the lipid chains. This scenario, closely analogous to the one that explains the origin of the hexagonal phases, is investigated here by means of simple geometrical calculations. It is first assumed that the lipid bilayer is of constant thickness and the distribution of the (local) mean curvature of the phospholipid-water interfaces is calculated. Then, assuming the mean curvature of these interfaces is constant, the distribution of the bilayer's thickness is calculated. Both calculations quantify the fact that the two energy terms are frustrated and cannot be satisfied simultaneously. However, the amount of the frustration can be smaller for the cubic phase than for the lamellar and hexagonal structures. Therefore, this phase can appear in the phase diagram between the other two, as observed in many recent experiments. PMID:3399497

Two ultrastructurally distinct tubulin paracrystals induced in sea-urchin eggs by vinblastine sulphate.

PubMed

Starling, D

1976-01-01

Two types of ultrastructurally distinct tubulin paracrystals have been induced in sea-urchin eggs with vinblastine sulphate (VLB) under different sets of conditions. One type of paracrystal appears to consist of hexagonally-close packed microtubules and closely resembles paracrystals present in mammalian cells treated with vinblastine or vincristine sulphate, but not previously reported in sea-urchin eggs. The other type is also made up of tubulin subunits, but these do not seem to have polymerized into microtubules. Both types of paracrystal are induced in sea-urchin eggs in the presence of VLB at a time when tubulin subunits would not normally polymerize. Possible mechanisms for tubulin activation and the induction of paracrystal formation are discussed in respect to the available information on the binding sites of the tubulin subunits.

Photoionization of Li2

NASA Astrophysics Data System (ADS)

Li, Y.; Pindzola, M. S.; Ballance, C. P.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Li2 are calculated using a time-dependent close-coupling method. The correlation between the outer two electrons of Li2 is obtained by relaxation of the close-coupled equations in imaginary time. Propagation of the close-coupled equations in real time yields single and double photoionization cross sections for Li2. The two active electron cross sections are compared with one active electron distorted-wave and close-coupling results for both Li and Li2. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Single versus double blade technique for skin incision and deep dissection in surgery for closed fracture: a prospective randomised control study.

PubMed

Trikha, V; Saini, P; Mathur, P; Agarwal, A; Kumar, S V; Choudhary, B

2016-04-01

To compare blade cultures in surgery for closed fracture using a single or double blade technique to determine whether the current practice of double blade technique is justified. 155 men and 29 women aged 20 to 60 (mean, 35) years who underwent surgery for closed fracture with healthy skin at the incision site were included. Patients were block randomised to the single (n=92) or double (n=92) blade technique. Blades were sent for bacteriological analysis. Outcome measures were early surgical site infection (SSI) within 30 days and cultures from the blades. The 2 groups were comparable in baseline characteristics. In the single blade group, 6 surgical blades and 2 control blades showed positive cultures; 4 patients developed SSI, but only one had a positive culture from the surgical blade (with different organism isolated from the wound culture). In the double blade group, 6 skin blades, 7 deep blades, and 0 control blade showed positive culture; only 2 patients had the same bacteria grown from both skin and deep blade. Five patients developed SSI, but only one patient had a positive culture from the deep blade (with different organism isolated from the wound culture). The difference in incidence of culture-positive blade or SSI between the 2 groups was not significant. The relative risk of SSI in the single blade group was 0.8. Positive blade culture was not associated with SSI in the single or double blade group. The practice of changing blade following skin incision has no effect on reducing early SSI in surgery for closed fracture in healthy patients with healthy skin.

Solar concentrator advanced development project

NASA Technical Reports Server (NTRS)

Corrigan, Robert D.; Ehresman, Derik T.

1987-01-01

A solar dynamic concentrator design developed for use with a solar-thermodynamic power generation module intended for the Space Station is considered. The truss hexagonal panel reflector uses a modular design approach and is flexible in attainable flux profiles and assembly techniques. Preliminary structural, thermal, and optical analysis results are discussed. Accuracy of the surface reflectors should be within 5 mrad rms slope error, resulting in the need for close fabrication tolerances. Significant fabrication issues to be addressed include the facet reflective and protective coating processes and the surface specularity requirements.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.

High pressure x-ray diffraction measurements reveal that the face-centered cubic (fcc) high-entropy alloy CrMnFeCoNi transforms martensitically to a hexagonal close-packed (hcp) phase at ~14 GPa. We attribute this to suppression of the local magnetic moments, destabilizing the fcc phase. Similar to fcc-to-hcp transformations in Al and the noble gases, this transformation is sluggish, occurring over a range of >40 GPa. But, the behavior of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures.

Pattern formation in a monolayer of magnetic spheres

NASA Astrophysics Data System (ADS)

Stambaugh, Justin; Lathrop, Daniel P.; Ott, Edward; Losert, Wolfgang

2003-08-01

Pattern formation is investigated for a vertically vibrated monolayer of magnetic spheres. The spheres of diameter D encase cylindrical magnetic cores of length l. For large D/l, we find that the particles form a hexagonal-close-packed pattern in which the particles’ dipole vectors assume a macroscopic circulating vortical pattern. For smaller D/l, the particles form concentric rings. The static configurational magnetic energy (which depends on D/l) appears to be a determining factor in pattern selection even though the experimental system is driven and dissipative.

Note: Arc discharge plasma source with plane segmented LaB{sub 6} cathode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akhmetov, T. D., E-mail: t.d.akhmetov@inp.nsk.su; Davydenko, V. I.; Ivanov, A. A.

2016-05-15

A plane cathode composed of close-packed hexagonal LaB{sub 6} (lanthanum hexaboride) segments is described. The 6 cm diameter circular cathode is heated by radiation from a graphite foil flat spiral. The cathode along with a hollow copper anode is used for the arc discharge plasma production in a newly developed linear plasma device. A separately powered coil located around the anode is used to change the magnetic field strength and geometry in the anode region. Different discharge regimes were realized using this coil.

Chain hexagonal cacti with the extremal eccentric distance sum.

PubMed

Qu, Hui; Yu, Guihai

2014-01-01

Eccentric distance sum (EDS), which can predict biological and physical properties, is a topological index based on the eccentricity of a graph. In this paper we characterize the chain hexagonal cactus with the minimal and the maximal eccentric distance sum among all chain hexagonal cacti of length n, respectively. Moreover, we present exact formulas for EDS of two types of hexagonal cacti.

Surface functionalization of hexagonal boron nitride and its effect on the structure and performance of composites

NASA Astrophysics Data System (ADS)

Jin, Wenqin; Zhang, Wei; Gao, Yuwen; Liang, Guozheng; Gu, Aijuan; Yuan, Li

2013-04-01

A new organized hexagonal boron nitride (OhBN) with significantly increased amount of amine groups was synthesized, and characterized by Fourier Transform Infrared (FTIR), X-ray Photoelectron Spectroscopy (XPS), Thermogravimetric (TG) analysis, UV-vis Transmittance Spectra, Transmission Electron Microscope (TEM) and the potentiometric titration. The content of amine groups for OhBN is about 5 times of that for original hexagonal boron nitride (hBN). Based on the preparation of OhBN, new composites consisting of OhBN and bismaleimide (BD) resin were developed, which show greatly improved integrated performance (including dynamic mechanical, dielectric and thermal properties) compared with BD resin and the hBN/BD composites. In the case of the OhBN/BD composite with 15 wt% OhBN, its storage modulus, dielectric loss, thermal conductivity and coefficient of thermal expansion are about 1.2, 0.56, 1.11 and 0.92 times of the corresponding values of hBN/BD composite, respectively; moreover, the glass transition temperature of the former is 15 °C higher than that of the latter. These interesting results suggest that the integrated performance of the composites is closely related to the surface nature of the fillers because the change in the surface nature not only varies the chemical structure, free volume and crosslinking density of the composite, but also determines the interfacial nature between inorganic fillers and the resin matrix. This investigation demonstrates that the method proposed herein provides a new approach to prepare organized inorganic fillers as well as corresponding composites with controlled structure and expected performances for cutting-edge industries.

An Explanation for Saturn's Hexagon

NASA Astrophysics Data System (ADS)

Kohler, Susanna

2015-08-01

For over three decades, weve been gathering observations of the mysterious hexagonal cloud pattern encircling Saturns north pole. Now, researchers believe they have a model that can better explain its formation.Fascinating GeometrySaturns northern Hexagon is a cloud band circling Saturns north pole at 78 N, first observed by the Voyager flybys in 198081. This remarkable pattern has now persisted for more than a Saturn year (29.5 Earth years).Eight frames demonstrating the motion within Saturns Hexagon. Click to watch the animation! The view is from a reference frame rotating with Saturn. [NASA/JPL-Caltech/SSI/Hampton University]Observations by Voyager and, more recently, Cassini have helped to identify many key characteristics of this bizarre structure. Two interesting things weve learned are:The Hexagon is associated with an eastward zonal jet moving at more than 200 mph.The cause of the Hexagon is believed to be a jet stream, similar to the ones that we experience on Earth. The path of the jet itself appears to follow the hexagons outline.The Hexagon rotates at roughly the same rate as Saturns overall rotation.While we observe individual storms and cloud patterns moving at different speeds within the Hexagon, the vertices of the Hexagon move at almost exactly the same rotational speed as that of Saturn itself.Attempts to model the formation of the Hexagon with a jet stream have yet to fully reproduce all of the observed features and behavior. But now, a team led by Ral Morales-Juberas of the New Mexico Institute of Mining and Technology believes they have created a model that better matches what we see.Simulating a Meandering JetThe team ran a series of simulations of an eastward, Gaussian-profile jet around Saturns pole. They introduced small perturbations to the jet and demonstrated that, as a result of the perturbations, the jet can meander into a hexagonal shape. With the initial conditions of the teams model, the meandering jet is able to settle into a stable hexagonal shape that rotates with very nearly the same period as Saturns rotational period.The formation of this hexagon depends on factors such as the initial amplitude and curvature of the jet. The models treatment of the wind profile within Saturns atmosphere is another key component that allowed them to match the observed characteristics of the Hexagon, such as its shape, vorticity behavior, temperature gradient, and seasonal stability.BonusThe gif below shows part of an animation the authors produced of the jet evolution in their model. You can see a hexagon begin to develop at around 230 days into the simulation, and by about 400 days it becomes stable and non-rotating (were looking at it from a reference frame rotating with Saturn). The full animation can be viewed here. [Morales-Juberas et al., 2015]CitationR. Morales-Juberas et al.2015 ApJ 806 L18 doi:10.1088/2041-8205/806/1/L18

78 FR 5191 - National Institute on Aging; Notice of Closed Meetings

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-24

... review and evaluate grant applications. Place: DoubleTree by Hilton Hotel Bethesda, 8120 Wisconsin Avenue.... to 2:00 p.m. Agenda: To review and evaluate grant applications. Place: DoubleTree by Hilton Hotel... applications. Place: DoubleTree by Hilton Hotel Bethesda, 8120 Wisconsin Avenue, Bethesda, MD 20814. Contact...

Effect of platform connection and abutment material on stress distribution in single anterior implant-supported restorations: a nonlinear 3-dimensional finite element analysis.

PubMed

Carvalho, Marco Aurélio; Sotto-Maior, Bruno Salles; Del Bel Cury, Altair Antoninha; Pessanha Henriques, Guilherme Elias

2014-11-01

Although various abutment connections and materials have recently been introduced, insufficient data exist regarding the effect of stress distribution on their mechanical performance. The purpose of this study was to investigate the effect of different abutment materials and platform connections on stress distribution in single anterior implant-supported restorations with the finite element method. Nine experimental groups were modeled from the combination of 3 platform connections (external hexagon, internal hexagon, and Morse tapered) and 3 abutment materials (titanium, zirconia, and hybrid) as follows: external hexagon-titanium, external hexagon-zirconia, external hexagon-hybrid, internal hexagon-titanium, internal hexagon-zirconia, internal hexagon-hybrid, Morse tapered-titanium, Morse tapered-zirconia, and Morse tapered-hybrid. Finite element models consisted of a 4×13-mm implant, anatomic abutment, and lithium disilicate central incisor crown cemented over the abutment. The 49 N occlusal loading was applied in 6 steps to simulate the incisal guidance. Equivalent von Mises stress (σvM) was used for both the qualitative and quantitative evaluation of the implant and abutment in all the groups and the maximum (σmax) and minimum (σmin) principal stresses for the numerical comparison of the zirconia parts. The highest abutment σvM occurred in the Morse-tapered groups and the lowest in the external hexagon-hybrid, internal hexagon-titanium, and internal hexagon-hybrid groups. The σmax and σmin values were lower in the hybrid groups than in the zirconia groups. The stress distribution concentrated in the abutment-implant interface in all the groups, regardless of the platform connection or abutment material. The platform connection influenced the stress on abutments more than the abutment material. The stress values for implants were similar among different platform connections, but greater stress concentrations were observed in internal connections. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, David S.

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although amore » large T c value is unlikely.« less

Technique for the control of the crystal habit of ultrafine particles in the gas-evaporation technique

NASA Astrophysics Data System (ADS)

Kasukabe, S.; Mihama, K.

1986-12-01

Magnesium ultrafine particles have clear-cut habits such as hexagonal plates and polyhedra. When magnesium is evaporated downwards using a tube with holes at the bottom, hexagonal plates are formed exclusively throughout the smoke. Their size is controlled by selecting an inert gas. The growth process of an hexagonal plate can be considered to be a coalescent growth of other hexagonal plates.

Thermal conductivity of hexagonal Si, Ge, and Si1-xGex alloys from first-principles

NASA Astrophysics Data System (ADS)

Gu, Xiaokun; Zhao, C. Y.

2018-05-01

Hexagonal Si and Ge with a lonsdaleite crystal structure are allotropes of silicon and germanium that have recently been synthesized. These materials as well as their alloys are promising candidates for novel applications in optoelectronics. In this paper, we systematically study the phonon transport and thermal conductivity of hexagonal Si, Ge, and their alloys by using the first-principle-based Peierls-Boltzmann transport equation approach. Both three-phonon and four-phonon scatterings are taken into account in the calculations as the phonon scattering mechanisms. The thermal conductivity anisotropy of these materials is identified. While the thermal conductivity parallel to the hexagonal plane for hexagonal Si and Ge is found to be larger than that perpendicular to the hexagonal plane, alloying effectively tunes the thermal conductivity anisotropy by suppressing the thermal conductivity contributions from the middle-frequency phonons. The importance of four-phonon scatterings is assessed by comparing the results with the calculations without including four-phonon scatterings. We find that four-phonon scatterings cannot be ignored in hexagonal Si and Ge as the thermal conductivity would be overestimated by around 10% (40%) at 300 K (900) K. In addition, the phonon mean free path distribution of hexagonal Si, Ge, and their alloys is also discussed.

STS-58 Crew Insignia

NASA Technical Reports Server (NTRS)

1993-01-01

The STS-58 crew insignia depicts the Space Shuttle Columbia with a Spacelab module in its payload bay in orbit around Earth. The Spacelab and the lettering 'Spacelab Life Sciences II' highlight its primary mission. An Extended Duration Orbiter (EDO) support pallet is shown in the aft payload bay, stressing the length of the mission. The hexagonal shape of the patch depicts the carbon ring. Encircling the inner border of the patch is the double helix of DNA. Its yellow background represents the sun. Both medical and veterinary caducei are shown to represent the STS-58 life sciences experiments. The position of the spacecraft in orbit about Earth with the United States in the background symbolizes the ongoing support of the American people for scientific research.

A new LiNbO{sub 3}-type polar oxide with closed-shell cations: ZnPbO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Runze, E-mail: yu.r.aa@m.titech.ac.jp, E-mail: mazuma@msl.titech.ac.jp; Hojo, Hajime; Azuma, Masaki, E-mail: yu.r.aa@m.titech.ac.jp, E-mail: mazuma@msl.titech.ac.jp

2015-09-07

A new lithium-niobate (LiNbO{sub 3})-type polar compound, namely, ZnPbO{sub 3} (a = 5.41605(7) Å and c = 14.33151(3) Å), with closed-shell ions only was synthesized under high pressure and high temperature (8 GPa and 1273 K). A point-charge-model calculation based on atomic positions refined by Rietveld analysis of synchrotron X-ray diffraction data gave an electrical ionic polarization of 77 μC/cm{sup 2} along the hexagonal c-axis. Detailed structural analysis indicated that the contribution of Pb{sup 4+} in ZnPbO{sub 3} to the polarization was almost twice as large as that of Sn{sup 4+} in ZnSnO{sub 3}. Transport measurement showed metallic behavior of ZnPbO{sub 3} from room temperature to lowmore » temperature despite the fact that both cations are closed-shell ions.« less

Dynamic Properties of DNA-Programmable Nanoparticle Crystallization.

PubMed

Yu, Qiuyan; Zhang, Xuena; Hu, Yi; Zhang, Zhihao; Wang, Rong

2016-08-23

The dynamics of DNA hybridization is very important in DNA-programmable nanoparticle crystallization. Here, coarse-grained molecular dynamics is utilized to explore the structural and dynamic properties of DNA hybridizations for a self-complementary DNA-directed nanoparticle self-assembly system. The hexagonal close-packed (HCP) and close-packed face-centered cubic (FCC) ordered structures are identified for the systems of different grafted DNA chains per nanoparticle, which are in good agreement with the experimental results. Most importantly, the dynamic crystallization processes of DNA hybridizations are elucidated by virtue of the mean square displacement, the percentage of hybridizations, and the lifetime of DNA bonds. The lifetime can be modeled by the DNA dehybridization, which has an exponential form. The lifetime of DNA bonds closely depends on the temperature. A suitable temperature for the DNA-nanoparticle crystallization is obtained in the work. Moreover, a too large volume fraction hinders the self-assembly process due to steric effects. This work provides some essential information for future design of nanomaterials.

New Convex and Spherical Structures of Bare Boron Clusters

NASA Astrophysics Data System (ADS)

Boustani, Ihsan

1997-10-01

New stable structures of bare boron clusters can easily be obtained and constructed with the help of an "Aufbau Principle" suggested by a systematicab initioHF-SCF and direct CI study. It is concluded that boron cluster formation can be established by elemental units of pentagonal and hexagonal pyramids. New convex and small spherical clusters different from the classical known forms of boron crystal structures are obtained by a combination of both basic units. Convex structures simulate boron surfaces which can be considered as segments of open or closed spheres. Both convex clusters B16and B46have energies close to those of their conjugate quasi-planar clusters, which are relatively stable and can be considered to act as a calibration mark. The closed spherical clusters B12, B22, B32, and B42are less stable than the corresponding conjugated quasi-planar structures. As a consequence, highly stable spherical boron clusters can systematically be predicted when their conjugate quasi-planar clusters are determined and energies are compared.

Magnetic topology of Co-based inverse opal-like structures

NASA Astrophysics Data System (ADS)

Grigoryeva, N. A.; Mistonov, A. A.; Napolskii, K. S.; Sapoletova, N. A.; Eliseev, A. A.; Bouwman, W.; Byelov, D. V.; Petukhov, A. V.; Chernyshov, D. Yu.; Eckerlebe, H.; Vasilieva, A. V.; Grigoriev, S. V.

2011-08-01

The magnetic and structural properties of a cobalt inverse opal-like crystal have been studied by a combination of complementary techniques ranging from polarized neutron scattering and superconducting quantum interference device (SQUID) magnetometry to x-ray diffraction. Microradian small-angle x-ray diffraction shows that the inverse opal-like structure (OLS) synthesized by the electrochemical method fully duplicates the three-dimensional net of voids of the template artificial opal. The inverse OLS has a face-centered cubic (fcc) structure with a lattice constant of 640±10 nm and with a clear tendency to a random hexagonal close-packed structure along the [111] axes. Wide-angle x-ray powder diffraction shows that the atomic cobalt structure is described by coexistence of 95% hexagonal close-packed and 5% fcc phases. The SQUID measurements demonstrate that the inverse OLS film possesses easy-plane magnetization geometry with a coercive field of 14.0 ± 0.5 mT at room temperature. The detailed picture of the transformation of the magnetic structure under an in-plane applied field was detected with the help of small-angle diffraction of polarized neutrons. In the demagnetized state the magnetic system consists of randomly oriented magnetic domains. A complex magnetic structure appears upon application of the magnetic field, with nonhomogeneous distribution of magnetization density within the unit element of the OLS. This distribution is determined by the combined effect of the easy-plane geometry of the film and the crystallographic geometry of the opal-like structure with respect to the applied field direction.

Synthesis and characterization of high surface area TiO 2/SiO 2 mesostructured nanocomposite

NASA Astrophysics Data System (ADS)

Bonne, Magali; Pronier, Stéphane; Can, Fabien; Courtois, Xavier; Valange, Sabine; Tatibouët, Jean-Michel; Royer, Sébastien; Marécot, Patrice; Duprez, Daniel

2010-06-01

Recently titania synthesis was reported using various structuration procedures, leading to the production of solid presenting high surface area but exhibiting moderate thermal stability. The study presents the synthesis of TiO 2/SiO 2 nanocomposites, a solid that can advantageously replace bulk titania samples as catalyst support. The silica host support used for the synthesis of the nanocomposite is a SBA-15 type silica, having a well-defined 2D hexagonal pore structure and a large pore size. The control of the impregnation media is important to obtain dispersed titania crystals into the porosity, the best results have been obtained using an impregnation in an excess of solvent. After calcination at low temperature (400 °C), nanocomposites having titania nanodomains (˜2-3 nm) located inside the pores and no external aggregates visible are obtained. This nanocomposite exhibits high specific surface area (close to that of the silica host support, even with a titania loading of 55 wt.%) and a narrow pore size distribution. Surprisingly, the increase in calcination temperature up to 800 °C does not allow to detect the anatase to rutile transition. Even at 800 °C, the hexagonal mesoporous structure of the silica support is maintained, and the anatase crystal domain size is evaluated at ˜10 nm, a size close to that of the silica host support porosity (8.4 nm). Comparison of their physical properties with the results presented in literature for bulk samples evidenced that these TiO 2/SiO 2 solids are promising in term of thermal stability.

Large Double-ringed Basin

NASA Image and Video Library

2000-08-05

Taken about 40 minutes before NASA Mariner 10 made its close approach to Mercury on Sept. 21,1974, this picture shows a large double-ringed basin center of picture located in the planet south polar region

The double slit experiment and the time reversed fire alarm

NASA Astrophysics Data System (ADS)

Halabi, Tarek

2011-03-01

When both slits of the double slit experiment are open, closing one paradoxically increases the detection rate at some points on the detection screen. Feynman famously warned that temptation to "understand" such a puzzling feature only draws us into blind alleys. Nevertheless, we gain insight into this feature by drawing an analogy between the double slit experiment and a time reversed fire alarm. Much as closing the slit increases probability of a future detection, ruling out fire drill scenarios, having heard the fire alarm, increases probability of a past fire (using Bayesian inference). Classically, Bayesian inference is associated with computing probabilities of past events. We therefore identify this feature of the double slit experiment with a time reversed thermodynamic arrow. We believe that much of the enigma of quantum mechanics is simply due to some variation of time's arrow.

Comparison of presumptive blood test kits including hexagon OBTI.

PubMed

Johnston, Emma; Ames, Carole E; Dagnall, Kathryn E; Foster, John; Daniel, Barbara E

2008-05-01

Four presumptive blood tests, Hexagon OBTI, Hemastix(R), Leucomalachite green (LMG), and Kastle-Meyer (KM) were compared for their sensitivity in the identification of dried bloodstains. Stains of varying blood dilutions were subjected to each presumptive test and the results compared. The Hexagon OBTI buffer volume was also reduced to ascertain whether this increased the sensitivity of the kit. The study found that Hemastix(R) was the most sensitive test for trace blood detection. Only with the reduced buffer volume was the Hexagon OBTI kit as sensitive as the LMG and KM tests. However, the Hexagon OBTI kit has the advantage of being a primate specific blood detection kit. This study also investigated whether the OBTI buffer within the kit could be utilized for DNA profiling after presumptive testing. The results show that DNA profiles can be obtained from the Hexagon OBTI kit buffer directly.

Hexagonal convection patterns and their evolutionary scenarios in electroconvection induced by a strong unipolar injection

NASA Astrophysics Data System (ADS)

Luo, Kang; Wu, Jian; Yi, Hong-Liang; Liu, Lin-Hua; Tan, He-Ping

2018-05-01

A regular hexagonal pattern of three-dimensional electroconvective flow induced by unipolar injection in dielectric liquids is numerically observed by solving the fully coupled governing equations using the lattice Boltzmann method. A small-amplitude perturbation in the form of a spatially periodic pattern of hexagonal cells is introduced initially. The transient development of convective cells that undergo a sequence of transitions agrees with the idea of flow seeking an optimal scale. Stable hexagonal convective cells and their subcritical bifurcation together with a hysteresis loop are clearly observed. In addition, the stability of the hexagonal flow pattern is analyzed in a wide range of relevant parameters, including the electric Rayleigh number T , nondimensional mobility M , and wave number k . It is found that centrally downflowing hexagonal cells, which are characterized by the central region being empty of charge, are preferred in the system.

Magnetic self-orientation of lyotropic hexagonal phases based on long chain alkanoic (fatty) acids.

PubMed

Douliez, Jean-Paul

2010-07-06

It is presently shown that long chain (C14, C16, and C18) alkanoic (saturated fatty) acids can form magnetically oriented hexagonal phases in aqueous concentrated solutions in mixtures with tetrabutylammonium (TBAOH) as the counterion. The hexagonal phase occurred for a molar ratio, alkanoic acid/TBAOH, higher than 1, i.e., for an excess of fatty acid. The hexagonal phase melted to an isotropic phase (micelles) upon heating at a given temperature depending on the alkyl chain length. The self-orientation of the hexagonal phase occurred upon cooling from the "high-temperature" isotropic phase within the magnetic field. The long axis of the hexagonal phase was shown to self-orient parallel to the magnetic field as evidenced by deuterium solid-state NMR. This finding is expected to be of interest in the field of structural biology and materials chemistry for the synthesis of oriented materials.

Development of a multi-element microdosimetric detector based on a thick gas electron multiplier

NASA Astrophysics Data System (ADS)

Anjomani, Z.; Hanu, A. R.; Prestwich, W. V.; Byun, S. H.

2017-03-01

A prototype multi-element gaseous microdosimetric detector was developed using the Thick Gas Electron Multiplier (THGEM) technique. The detector aims at measuring neutron and gamma-ray dose rates for weak neutron-gamma radiation fields. The multi-element design was employed to increase the neutron detection efficiency. The prototype THGEM multi-element detector consists of three layers of tissue equivalent plastic hexagons and each layer houses a hexagonal array of seven cylindrical gas cavity elements with equal heights and diameters of 17 mm. The final detector structure incorporates 21 gaseous volumes. Owing to the absence of wire electrodes, the THGEM multi-element detector offers flexible and convenient fabrication. The detector responses to neutron and gamma-ray were investigated using the McMaster Tandetron 7Li(p,n) neutron source. The dosimetric performance of the detector is presented in contrast to the response of a commercial tissue equivalent proportional counter. Compared to the standard TEPC response, the detector gave a consistent microdosimetric response with an average discrepancy of 8 % in measured neutron absorbed dose. An improvement of a factor of 3.0 in neutron detection efficiency has been accomplished with only a small degradation in energy resolution. However, its low energy cut off is about 6 keV/μm, which is not sufficient to measure the gamma-ray dose. This problem will be addressed by increasing the electron multiplication gain using double THGEM layers.

Spectroscopic characterizations of a mixed surfactant mesophase and its application in materials synthesis

NASA Astrophysics Data System (ADS)

Liu, Limin

A viscous lyotropic crystalline mesophase containing bis (2-ethylhexyl) sodium sulfosuccinate (AOT), alpha-phosphatidylcholine (lecithin), with comparable volume fractions of isooctane and water was characterized by Fourier-transform 31P and 1H nuclear magnetic resonance (NMR) spectroscopy. Shear alignment on the reverse hexagonal mesophase was reflected through both 31P NMR and 1H NMR spectra. A complicated 31P spectrum was observed as a result of superposition of chemical shifts according to the distribution of crystalline domains prior to shear. The initially disordered samples with polydomain structures became macroscopically aligned after Couette shear and the alignment retained for a long period of time. 31P NMR chemical shift anisotropy characteristics were used to elucidate orientation of the hexagonal phase. Interestingly, 1H NMR of the water, methyl and methylene groups exhibited spectral changes upon shear alignment closely corresponding with that of 31P NMR spectra. A reverse hexagonal to lamellar phase transition was manifested as an expanding of the expressed 31P NMR chemical shift anisotropy and an apparent reversal of the powder pattern with increasing water content and/or temperature. Correspondingly, 1H NMR spectra also experienced a spectral pattern transition as the water content or temperature was increased. These observations complement the findings of mesophase alignment obtained using small angle neutron scattering (SANS) and imply that 31P and 1H NMR spectroscopy can be used as probes to define microstructure and monitor orientation changes in this binary surfactant system. This is especially beneficial if these mesophases are used as templates for materials synthesis. The mesophase retains its alignment for extended periods allowing materials synthesis to be decoupled from the application of shear. Highly aligned string-like silica nanostructures were obtained through templated synthesis in the columnar hexagonal structure of the viscous lyotropic crystalline mesophase. A two-step procedure was used to first shear-align the surfactant mesophase, and then conduct synthesis under quiescent conditions in the mesophase. Polystyrene was post-grafted to the silica surface without disturbing its nanostring morphology. The coupling of materials synthesis in surfactant mesophases with processing techniques (e.g. extrusion) may result in functional materials, such as new catalyst support and membrane nanoarchitectures.

Grid cells on steeply sloping terrain: evidence for planar rather than volumetric encoding

PubMed Central

Hayman, Robin M. A.; Casali, Giulio; Wilson, Jonathan J.; Jeffery, Kate J.

2015-01-01

Neural encoding of navigable space involves a network of structures centered on the hippocampus, whose neurons –place cells – encode current location. Input to the place cells includes afferents from the entorhinal cortex, which contains grid cells. These are neurons expressing spatially localized activity patches, or firing fields, that are evenly spaced across the floor in a hexagonal close-packed array called a grid. It is thought that grids function to enable the calculation of distances. The question arises as to whether this odometry process operates in three dimensions, and so we queried whether grids permeate three-dimensional (3D) space – that is, form a lattice – or whether they simply follow the environment surface. If grids form a 3D lattice then this lattice would ordinarily be aligned horizontally (to explain the usual hexagonal pattern observed). A tilted floor would transect several layers of this putative lattice, resulting in interruption of the hexagonal pattern. We model this prediction with simulated grid lattices, and show that the firing of a grid cell on a 40°-tilted surface should cover proportionally less of the surface, with smaller field size, fewer fields, and reduced hexagonal symmetry. However, recording of real grid cells as animals foraged on a 40°-tilted surface found that firing of grid cells was almost indistinguishable, in pattern or rate, from that on the horizontal surface, with if anything increased coverage and field number, and preserved field size. It thus appears unlikely that the sloping surface transected a lattice. However, grid cells on the slope displayed slightly degraded firing patterns, with reduced coherence and slightly reduced symmetry. These findings collectively suggest that the grid cell component of the metric representation of space is not fixed in absolute 3D space but is influenced both by the surface the animal is on and by the relationship of this surface to the horizontal, supporting the hypothesis that the neural map of space is “multi-planar” rather than fully volumetric. PMID:26236245

Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

NASA Astrophysics Data System (ADS)

Adidharma, Hertanto; Tan, Sugata P.

2016-07-01

Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T∗ ≤ 1.20) and high densities (0.96 ≤ ρ∗ ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

Synthesis of hexagonal wurtzite Cu{sub 2}ZnSnS{sub 4} prisms by an ultrasound-assisted microwave solvothermal method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei, E-mail: long.drf@gmail.com; Chi, Shangsen; Institute of Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083

Wurtzite Cu{sub 2}ZnSnS{sub 4} (CZTS) hexagonal prisms were synthesized by a simple ultrasound-microwave solvothermal method. The product was characterized by XRD, FESEM, EDS, TEM, Raman and UV–vis spectrometer. The hexagonal prisms were 0.5–2 μm wide and 5–12 μm long. The PVP played an important role in the formation of the CZTS hexagonal prisms. In addition, the ultrasound-assisted microwave process was helpful for synthesis of wurtzite rather than kesterite phase CZTS. A nucleation–dissolution–recrystallization mechanism was also proposed to explain the growth of the CZTS hexagonal prisms. - Graphical abstract: Wurtzite Cu{sub 2}ZnSnS{sub 4} hexagonal prisms were synthesized by ultrasound-microwave solvothermal method.more » The ultrasound-assisted microwave process and PVP were useful to the growth of CZTS. A nucleation–dissolution–recrystallization growth mechanism was also proposed. - Highlights: • Wurtzite Cu{sub 2}ZnSnS{sub 4} was prepared by ultrasound-assisted microwave solvothermal method. • The wurtzite CZTS hexagonal prisms are demonstrated a band gap of 1.49 eV. • Synergistic effect of ultrasound and microwave is helpful to prepare Wurtzite CZTS. • PVP plays an important role in the formation of the CZTS hexagonal prisms. • Nucleation–dissolution–recrystallization growth mechanism of the CZTS was proposed.« less

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.

PubMed

Zhang, Lei; Sob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

2014-02-26

We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ(B) and of the 3d magnetic moment with an average accuracy of ±0.07 μ(B) when the atomic volume is larger than 22 ų. It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I(3d) = (0.998 ± 0.006) eV /μ(B) for magnetic moments up to 3.0 μ(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 μ(B)) and the corresponding Stoner exchange parameter equals I(h)(3d) = (0.272 ± 0.006) eV /μ(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 ų), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0 μ(B). Then, when the volume further increases, the 4s bands start to separate, increasing thus the 4s magnetic moment. Surprisingly, in the region of higher magnetic moments (≥3.0 μ(B)), there is also a linear relationship between the 4s exchange splitting and the total magnetic moment with a slope of I(h)(4s) = (1.053 ± 0.016) eV /μ(B), which is nearly identical to I(3d) for magnetic moments up to 3.0 μB. These linear relations can be considered as an extension of the Stoner model for low-dimensional systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vedantham, Srinivasan; Shrestha, Suman; Karellas, Andrew, E-mail: andrew.karellas@umassmed.edu

Purpose: High-resolution, photon-counting, energy-resolved detector with fast-framing capability can facilitate simultaneous acquisition of precontrast and postcontrast images for subtraction angiography without pixel registration artifacts and can facilitate high-resolution real-time imaging during image-guided interventions. Hence, this study was conducted to determine the spatial resolution characteristics of a hexagonal pixel array photon-counting cadmium telluride (CdTe) detector. Methods: A 650 μm thick CdTe Schottky photon-counting detector capable of concurrently acquiring up to two energy-windowed images was operated in a single energy-window mode to include photons of 10 keV or higher. The detector had hexagonal pixels with apothem of 30 μm resulting in pixelmore » pitch of 60 and 51.96 μm along the two orthogonal directions. The detector was characterized at IEC-RQA5 spectral conditions. Linear response of the detector was determined over the air kerma rate relevant to image-guided interventional procedures ranging from 1.3 nGy/frame to 91.4 μGy/frame. Presampled modulation transfer was determined using a tungsten edge test device. The edge-spread function and the finely sampled line spread function accounted for hexagonal sampling, from which the presampled modulation transfer function (MTF) was determined. Since detectors with hexagonal pixels require resampling to square pixels for distortion-free display, the optimal square pixel size was determined by minimizing the root-mean-squared-error of the aperture functions for the square and hexagonal pixels up to the Nyquist limit. Results: At Nyquist frequencies of 8.33 and 9.62 cycles/mm along the apothem and orthogonal to the apothem directions, the modulation factors were 0.397 and 0.228, respectively. For the corresponding axis, the limiting resolution defined as 10% MTF occurred at 13.3 and 12 cycles/mm, respectively. Evaluation of the aperture functions yielded an optimal square pixel size of 54 μm. After resampling to 54 μm square pixels using trilinear interpolation, the presampled MTF at Nyquist frequency of 9.26 cycles/mm was 0.29 and 0.24 along the orthogonal directions and the limiting resolution (10% MTF) occurred at approximately 12 cycles/mm. Visual analysis of a bar pattern image showed the ability to resolve close to 12 line-pairs/mm and qualitative evaluation of a neurovascular nitinol-stent showed the ability to visualize its struts at clinically relevant conditions. Conclusions: Hexagonal pixel array photon-counting CdTe detector provides high spatial resolution in single-photon counting mode. After resampling to optimal square pixel size for distortion-free display, the spatial resolution is preserved. The dual-energy capabilities of the detector could allow for artifact-free subtraction angiography and basis material decomposition. The proposed high-resolution photon-counting detector with energy-resolving capability can be of importance for several image-guided interventional procedures as well as for pediatric applications.« less

Manipulating the Ordered Nanostructure of Self-Assembled Monoolein and Phytantriol Nanoparticles with Unsaturated Fatty Acids.

PubMed

Tran, Nhiem; Mulet, Xavier; Hawley, Adrian M; Fong, Celesta; Zhai, Jiali; Le, Tu C; Ratcliffe, Julian; Drummond, Calum J

2018-02-27

Mesophase structures of self-assembled lyotropic liquid crystalline nanoparticles are important factors that directly influence their ability to encapsulate and release drugs and their biological activities. However, it is difficult to predict and precisely control the mesophase behavior of these materials, especially in complex systems with several components. In this study, we report the controlled manipulation of mesophase structures of monoolein (MO) and phytantriol (PHYT) nanoparticles by adding unsaturated fatty acids (FAs). By using high throughput formulation and small-angle X-ray scattering characterization methods, the effects of FAs chain length, cis-trans isomerism, double bond location, and level of chain unsaturation on self-assembled systems are determined. Additionally, the influence of temperature on the phase behavior of these nanoparticles is analyzed. We found that in general, the addition of unsaturated FAs to MO and PHYT induces the formation of mesophases with higher Gaussian surface curvatures. As a result, a rich variety of lipid polymorphs are found to correspond with the increasing amounts of FAs. These phases include inverse bicontinuous cubic, inverse hexagonal, and discrete micellar cubic phases and microemulsion. However, there are substantial differences between the phase behavior of nanoparticles with trans FA, cis FAs with one double bond, and cis FAs with multiple double bonds. Therefore, the material library produced in this study will assist the selection and development of nanoparticle-based drug delivery systems with desired mesophase.

Long-range single domain array of a 5 nm pattern of supramolecules via solvent annealing in a double-sandwich cell.

PubMed

Kwon, Kiok; Park, Kangho; Jung, Hee-Tae

2018-05-10

In nanotechnology and microelectronics research, the generation of an ultradense, single-grain nanostructure with a long-range lateral order is challenging. In this paper, we report upon a new solvent-annealing method using a double-sandwich confinement to promote the formation of a large-area, single-domain array (>0.3 × 0.3 mm2) of supramolecular cylinders with a small feature size (4.7 nm). The in situ GISAXS experiment result shows the ordering process during solvent evaporation. The diffusion of the solvent molecules led to the disassembly of the supramolecules confined between the top and bottom surfaces and their subsequent mobilization, thereby producing a highly ordered hexagonal array of supramolecular materials under the double-sandwich confinement upon solvent evaporation. In addition, two key factors were found to be crucial in this process for generating highly-ordered supramolecular building blocks: (i) the presence of a top coat during solvent evaporation to provide a geometric confinement template, and (ii) the control of the solvent evaporation rate during the solvent evaporation step to provide the dendrimer sufficient time to self-assemble into the highly ordered state over a large area. Our developed approach, which can be extended to be used for a large family of supramolecules, is of critical importance in providing a new bottom-up lithographic method based on supramolecular self-assembly.

Research on the comparison of extension mechanism of cellular automaton based on hexagon grid and rectangular grid

NASA Astrophysics Data System (ADS)

Zhai, Xiaofang; Zhu, Xinyan; Xiao, Zhifeng; Weng, Jie

2009-10-01

Historically, cellular automata (CA) is a discrete dynamical mathematical structure defined on spatial grid. Research on cellular automata system (CAS) has focused on rule sets and initial condition and has not discussed its adjacency. Thus, the main focus of our study is the effect of adjacency on CA behavior. This paper is to compare rectangular grids with hexagonal grids on their characteristics, strengths and weaknesses. They have great influence on modeling effects and other applications including the role of nearest neighborhood in experimental design. Our researches present that rectangular and hexagonal grids have different characteristics. They are adapted to distinct aspects, and the regular rectangular or square grid is used more often than the hexagonal grid. But their relative merits have not been widely discussed. The rectangular grid is generally preferred because of its symmetry, especially in orthogonal co-ordinate system and the frequent use of raster from Geographic Information System (GIS). However, in terms of complex terrain, uncertain and multidirectional region, we have preferred hexagonal grids and methods to facilitate and simplify the problem. Hexagonal grids can overcome directional warp and have some unique characteristics. For example, hexagonal grids have a simpler and more symmetric nearest neighborhood, which avoids the ambiguities of the rectangular grids. Movement paths or connectivity, the most compact arrangement of pixels, make hexagonal appear great dominance in the process of modeling and analysis. The selection of an appropriate grid should be based on the requirements and objectives of the application. We use rectangular and hexagonal grids respectively for developing city model. At the same time we make use of remote sensing images and acquire 2002 and 2005 land state of Wuhan. On the base of city land state in 2002, we make use of CA to simulate reasonable form of city in 2005. Hereby, these results provide a proof of concept for hexagonal which has great dominance.

The Six Track Scherzer Rolling Lift Bridge…Two double track spans ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

The Six Track Scherzer Rolling Lift Bridge…Two double track spans closed. One double-track span open. Photocopy of plate xvi in Scherzer Rolling Lift Bridge Company, Scherzer Rolling Lift Bridges. - New York, New Haven & Hartford Railroad, Fort Point Channel Rolling Lift Bridge, Spanning Fort Point Channel, Boston, Suffolk County, MA

Novel high pressure hexagonal OsB2 by mechanochemistry

NASA Astrophysics Data System (ADS)

Xie, Zhilin; Graule, Moritz; Orlovskaya, Nina; Andrew Payzant, E.; Cullen, David A.; Blair, Richard G.

2014-07-01

Hexagonal OsB2, a theoretically predicted high-pressure phase, has been synthesized for the first time by a mechanochemical method, i.e., high energy ball milling. X-ray diffraction indicated that formation of hexagonal OsB2 begins after 2.5 h of milling, and the reaction reaches equilibrium after 18 h of milling. Rietveld refinement of the powder data indicated that hexagonal OsB2 crystallizes in the P63/mmc space group (No. 194) with lattice parameters of a=2.916 Å and c=7.376 Å. Transmission electron microscopy confirmed the appearance of the hexagonal OsB2 phase after high energy ball milling. in situ X-ray diffraction experiments showed that the phase is stable from -225 °C to 1050 °C. The hexagonal OsB2 powder was annealed at 1050 °C for 6 days in vacuo to improve crystallinity and remove strain induced during the mechanochemical synthesis. The structure partially converted to the orthorhombic phase (20 wt%) after fast current assisted sintering of hexagonal OsB2 at 1500 °C for 5 min. Mechanochemical approaches to the synthesis of hard boride materials allow new phases to be produced that cannot be prepared using conventional methods.

Pucksat Payload Carrier

NASA Technical Reports Server (NTRS)

Milam, M. Bruce; Young, Joseph P.

1999-01-01

There is an ever-expanding need to provide economical space launch opportunities for relatively small science payloads. To address this need, a team at NASA's Goddard Space Flight Center has designed the Pucksat. The Pucksat is a highly versatile payload carrier structure compatible for launching on a Delta II two-stage vehicle as a system co-manifested with a primary payload. It is also compatible for launch on the Air Force Medium Class EELV. Pucksat's basic structural architecture consists of six honeycomb panels attached to six longerons in a hexagonal manner and closed off at the top and bottom with circular rings. Users may configure a co-manifested Pucksat in a number of ways. As examples, co-manifested configurations can be designed to accommodate dedicated missions, multiple experiments, multiple small deployable satellites, or a hybrid of the preceding examples. The Pucksat has fixed lateral dimensions and a downward scaleable height. The dimension across the panel hexagonal flats is 62 in. and the maximum height configuration dimension is 38.5 in. Pucksat has been designed to support a 5000 lbm primary payload, with the center of gravity located no greater than 60 in. from its separation plane, and to accommodate a total co-manifested payload mass of 1275 lbm.

Phase transformation in tantalum under extreme laser deformation

DOE PAGES

Lu, C. -H.; Hahn, E. N.; Remington, B. A.; ...

2015-10-19

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centeredmore » cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. In conclusion, molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear).« less

Kinetics of Phase Transition from Lamellar to Hexagonally Packed Cylinders for a Triblock Copolymer in a Selective Solvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu,Y.; Li, M.; Bansil, R.

2007-01-01

We examined the kinetics of the transformation from the lamellar (LAM) to the hexagonally packed cylinder (HEX) phase for the triblock copolymer, polystyrene-b-poly (ethylene-co-butylene)-b-polystyrene (SEBS) in dibutyl phthalate (DBP), a selective solvent for polystyrene (PS), using time-resolved small-angle X-ray scattering (SAXS). We observe the HEX phase with the EB block in the cores at a lower temperature than that observed for the LAM phase due to the solvent selectivity of DBP for the PS block. Analysis of the SAXS data for a deep temperature quench well below the LAM-HEX transition shows that the transformation occurs in a one-step process. Wemore » calculate the scattering using a geometric model of rippled layers with adjacent layers totally out of phase during the transformation. The agreement of the calculations with the data further supports the continuous transformation mechanism from the LAM to HEX for a deep quench. In contrast, for a shallow quench close to the order-order transition, we find agreement with a two-step nucleation and growth mechanism.« less

Phase Transformation in Tantalum under Extreme Laser Deformation

PubMed Central

Lu, C.-H.; Hahn, E. N.; Remington, B. A.; Maddox, B. R.; Bringa, E. M.; Meyers, M. A.

2015-01-01

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centered cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. Molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear). PMID:26478106

Pressure-dependent structure of the null-scattering alloy Ti 0.676 Zr 0.324

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeidler, Anita; Guthrie, Malcolm; Salmon, Philip S.

2015-05-13

The room temperature structure of the alloy Ti0.676Zr0.324Ti0.676Zr0.324 was measured by X-ray diffraction under compression at pressures up to ~30GPa. This alloy is used as a construction material in high pressure neutron-scattering research and has a mean coherent neutron scattering length of zero, that is, it is a so-called null-scattering alloy. A broad phase transition was observed from a hexagonal close-packed α-phase to a hexagonal ω-phase, which started at a pressure of ≲12GPa≲12GPa and was completed by ~25GPa. The data for the α-phase were fitted by using a third-order Birch–Murnaghan equation of state, giving an isothermal bulk modulus B0=87(4)GPaB0=87(4)GPa andmore » pressure derivative B'0=6.6(8)B0'=6.6(8). The results will help to ensure that accurate structural information can be gained from in situ high pressure neutron diffraction work on amorphous and liquid materials where the Ti0.676Zr0.324Ti0.676Zr0.324 alloy is used as a gasket material.« less

New techniques for fusion bonding and replication for large glass reflectors

NASA Technical Reports Server (NTRS)

Angel, J. R. P.

1983-01-01

Lightweight, space-deployable glass honeycomb telescope primary mirror structures are produced by a novel method which involves the heating to softening temperature of many borosilicate or silica glass tube sections that are packed to form a honeycomb matrix and filled with a high expansion coefficient refractory sand. The close packed tubes yield a hexagonal-cell honeycomb. Attention is given to the results of an experiment in which a highly refractory master was used to shape a honeycomb of less refractory glass, employing a 1-micron thick, vacuum-deposited gold coating as a parting layer between the two.

Mechanism of slip and twinning

NASA Technical Reports Server (NTRS)

Rastani, Mansur

1992-01-01

The objectives are to: (1) demonstrate the mechanisms of deformation in body centered cubic (BCC), face centered cubic (FCC), and hexagonal close-packed (HCP)-structure metals and alloys and in some ceramics as well; (2) examine the deformed microstructures (slip lines and twin boundaries) in different grains of metallic and ceramic specimens; and (3) study visually the deformed macrostructure (slip and twin bands) of metals and alloys. Some of the topics covered include: deformation behavior of materials, mechanisms of plastic deformation, slip bands, twin bands, ductile failure, intergranular fracture, shear failure, slip planes, crystal deformation, and dislocations in ceramics.

Preparation and magnetic properties of cylindrical NiFe films and antidot arrays.

PubMed

Sanz, R; Navas, D; Vazquez, M; Hernández-Vélez, M; Ross, C A

2010-10-01

Continuous NiFe (Permalloy) cylindrical films and arrays of cylindrical NiFe antidots 7 nm thick have been prepared by sputtering onto cylindrical aluminum wires and onto wires anodized to form a porous anodic alumina layer. The antidots are arranged in a close-packed pattern determined by the hexagonal pore arrangement in the porous alumina, with period 103 nm and diameter 42 nm. Hysteresis loops were measured at different angles with respect to the cylinder axis and indicate an easy plane normal to the radius of the wire. The antidots enhance the coercivity compared to the continuous cylindrical film.

Low-temperature field ion microscopy of carbon nanotubes

NASA Astrophysics Data System (ADS)

Ksenofontov, V. A.; Gurin, V. A.; Gurin, I. V.; Kolosenko, V. V.; Mikhailovskij, I. M.; Sadanov, E. V.; Mazilova, T. I.; Velikodnaya, O. A.

2007-10-01

The methods of high-resolution field ion microscopy with sample cooling to liquid helium temperature are used in a study of the products of gas-phase catalytic pyrolysis of hydrocarbons in the form of graphitized fibers containing carbon nanotubes. Full atomic resolution of the end cap of closed carbon nanotubes is achieved for the first time. It is found that the atomic structure of the tops of the caps of subnanometer carbon tubes consists predominantly of hexagonal rings. A possible reason for the improvement of the resolution of field ion images of nanotubes upon deep cooling is discussed.

Polytypism in the ground state structure of the Lennard-Jonesium.

PubMed

Pártay, Lívia B; Ortner, Christoph; Bartók, Albert P; Pickard, Chris J; Csányi, Gábor

2017-07-26

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and 9R. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.

Thermodynamics of dilute 3He-4He solid solutions with hcp structure

NASA Astrophysics Data System (ADS)

Chishko, K. A.

2018-02-01

To interpret the anomalies in heat capacity CV(T) and temperature-dependent pressure P(T) of solid hexagonal close-packed (hcp) 4He we exploit the model of hcp crystalline polytype with specific lattice degrees of freedom and describe the thermodynamics of impurity-free 4He solid as superposition of phononic and polytypic contributions. The hcp-based polytype is a stack of 2D basal atomic monolayers on triangular lattice packed with arbitrary long (up to infinity) spatial period along the hexagonal c axis perpendicular to the basal planes. It is a crystal with perfect ordering along the layers, but without microscopic translational symmetry in perpendicular direction (which remains, nevertheless, the rotational crystallographic axis of third order, so that the polytype can be considered as semidisordered system). Each atom of the hcp polytype has twelve crystallographic neighbors in both first and second coordination spheres at any arbitrary packing order. It is shown that the crystal of such structure behaves as anisotropic elastic medium with specific dispersion law of phonon excitations along c axis. The free energy and the heat capacity consist of two terms: one of them is a normal contribution [with CV(T) ˜ T3] from phonon excitations in an anisotropic lattice of hexagonal symmetry, and another term (an "excessive" heat) is a contribution resulted by packing entropy from quasi-one-dimensional system of 2D basal planes on triangular lattice stacked randomly along c axis without braking the closest pack between neighboring atomic layers. The excessive part of the free energy has been treated within 1D quasi-Ising (lattice gas) model using the transfer matrix approach. This model makes us possible to interpret successfully the thermodynamic anomaly (heat capacity peak in hcp 4He) observed experimentally.

Pyramidal dislocation induced strain relaxation in hexagonal structured InGaN/AlGaN/GaN multilayer

NASA Astrophysics Data System (ADS)

Yan, P. F.; Du, K.; Sui, M. L.

2012-10-01

Due to the special dislocation slip systems in hexagonal lattice, dislocation dominated deformations in hexagonal structured multilayers are significantly different from that in cubic structured systems. In this work, we have studied the strain relaxation mechanism in hexagonal structured InGaN/AlGaN/GaN multilayers with transmission electron microscopy. Due to lattice mismatch, the strain relaxation was found initiated with the formation of pyramidal dislocations. Such dislocations locally lie at only one preferential slip direction in the hexagonal lattice. This preferential slip causes a shear stress along the basal planes and consequently leads to dissociation of pyramidal dislocations and operation of the basal plane slip system. The compressive InGaN layers and "weak" AlGaN/InGaN interfaces stimulate the dissociation of pyramidal dislocations at the interfaces. These results enhance the understanding of interactions between dislocations and layer interfaces and shed new lights on deformation mechanism in hexagonal-lattice multilayers.

Electronic properties of two-dimensional zinc oxide in hexagonal, (4,4)-tetragonal, and (4,8)-tetragonal structures by using Hybrid Functional calculation

NASA Astrophysics Data System (ADS)

Supatutkul, C.; Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

2017-09-01

This work reports the structures and electronic properties of two-dimensional (2D) ZnO in hexagonal, (4,8)-tetragonal, and (4,4)-tetragonal monolayer using GGA and HSE-hybrid functional. The calculated results show that the band gaps of 2D ZnO sheets are wider than those of the bulk ZnO. The hexagonal and (4,8)-tetragonal phases yield direct band gaps, which are 4.20 eV, and 4.59 eV respectively, while the (4,4)-tetragonal structure has an indirect band gap of 3.02 eV. The shrunken Zn-O bond lengths in the hexagonal and (4,8)-tetragonal indicate that they become more ionic in comparison with the bulk ZnO. In addition, the hexagonal ZnO sheet is the most energetically favourable. The total energy differences of (4,8)-tetragonal and (4,4)-tetragonal sheets from that of hexagonal monolayer (per formula unit) are 197 meV and 318 meV respectively.

Survival and failure modes: platform-switching for internal and external hexagon cemented fixed dental prostheses.

PubMed

Anchieta, Rodolfo B; Machado, Lucas S; Hirata, Ronaldo; Coelho, Paulo G; Bonfante, Estevam A

2016-10-01

This study evaluated the probability of survival (reliability) of platform-switched fixed dental prostheses (FDPs) cemented on different implant-abutment connection designs. Eighty-four-three-unit FDPs (molar pontic) were cemented on abutments connected to two implants of external or internal hexagon connection. Four groups (n = 21 each) were established: external hexagon connection and regular platform (ERC); external hexagon connection and switched platform (ESC); internal hexagon and regular platform (IRC); and internal hexagon and switched platform (ISC). Prostheses were subjected to step-stress accelerated life testing in water. Weibull curves and probability of survival for a mission of 100,000 cycles at 400 N (two-sided 90% CI) were calculated. The beta values of 0.22, 0.48, 0.50, and 1.25 for groups ERC, ESC, IRC, and ISC, respectively, indicated a limited role of fatigue in damage accumulation, except for group ISC. Survival decreased for both platform-switched groups (ESC: 74%, and ISC: 59%) compared with the regular matching platform counterparts (ERC: 95%, and IRC: 98%). Characteristic strength was higher only for ERC compared with ESC, but not different between internal connections. Failures chiefly involved the abutment screw. Platform switching decreased the probability of survival of FDPs on both external and internal connections. The absence in loss of characteristic strength observed in internal hexagon connections favor their use compared with platform-switched external hexagon connections. © 2016 Eur J Oral Sci.

Canonical formulation and conserved charges of double field theory

DOE PAGES

Naseer, Usman

2015-10-26

We provide the canonical formulation of double field theory. It is shown that this dynamics is subject to primary and secondary constraints. The Poisson bracket algebra of secondary constraints is shown to close on-shell according to the C-bracket. We also give a systematic way of writing boundary integrals in doubled geometry. Finally, by including appropriate boundary terms in the double field theory Hamiltonian, expressions for conserved energy and momentum of an asymptotically flat doubled space-time are obtained and applied to a number of solutions.

The double universal joint wrist on a manipulator: Solution of inverse position kinematics and singularity analysis

NASA Technical Reports Server (NTRS)

Williams, Robert L., III

1992-01-01

This paper presents three methods to solve the inverse position kinematics position problem of the double universal joint attached to a manipulator: (1) an analytical solution for two specific cases; (2) an approximate closed form solution based on ignoring the wrist offset; and (3) an iterative method which repeats closed form position and orientation calculations until the solution is achieved. Several manipulators are used to demonstrate the solution methods: cartesian, cylindrical, spherical, and an anthropomorphic articulated arm, based on the Flight Telerobotic Servicer (FTS) arm. A singularity analysis is presented for the double universal joint wrist attached to the above manipulator arms. While the double universal joint wrist standing alone is singularity-free in orientation, the singularity analysis indicates the presence of coupled position/orientation singularities of the spherical and articulated manipulators with the wrist. The cartesian and cylindrical manipulators with the double universal joint wrist were found to be singularity-free. The methods of this paper can be implemented in a real-time controller for manipulators with the double universal joint wrist. Such mechanically dextrous systems could be used in telerobotic and industrial applications, but further work is required to avoid the singularities.

Construction of a novel Mo/Cu/S cluster with a closed double-cubane-like polyhedron and a chain polymer of W/Cu/S clusters.

PubMed

Li, Zhihua; Du, Shaowu; Wu, Xintao

2004-08-09

Reaction of [MoOS(3)](2)(-) and [WS(4)](2)(-) with Cudtp (dtp = diethyl dithiophosphate) gave rise to the clusters [Bu(4)N](2)[(MoOS(3))(4)Cu(12)(dtp)(6)], 1, and [Et(4)N][(WS(4)Cu(4))(dtp)(3)], 2, respectively. In cluster 1, the dtp- ligands act as both monodentate and bidentate ligands that bridge between Cu atoms and link together a closed double-cubane-like [Mo(2)O(2)S(6)Cu(6)](2+) core and two incomplete cubane-like [MoOS(3)Cu(3)]+ units. In cluster 2, the [WS(4)Cu(4)](2+) fragments were connected via bidentate and doubly bridging dtp- bridges to give a chain polymeric anion. Cluster 1 is the first example of a Mo/Cu/S cluster that contains a closed double-cubane-like structure. Compound 2 is also rare and the first W/Cu/S polymer with dtp- linkages.

Design of control system for optical fiber drawing machine driven by double motor

NASA Astrophysics Data System (ADS)

Yu, Yue Chen; Bo, Yu Ming; Wang, Jun

2018-01-01

Micro channel Plate (MCP) is a kind of large-area array electron multiplier with high two-dimensional spatial resolution, used as high-performance night vision intensifier. The high precision control of the fiber is the key technology of the micro channel plate manufacturing process, and it was achieved by the control of optical fiber drawing machine driven by dual-motor in this paper. First of all, utilizing STM32 chip, the servo motor drive and control circuit was designed to realize the dual motor synchronization. Secondly, neural network PID control algorithm was designed for controlling the fiber diameter fabricated in high precision; Finally, the hexagonal fiber was manufactured by this system and it shows that multifilament diameter accuracy of the fiber is +/- 1.5μm.

Towards NV-based magnetic sensing in the time domain

NASA Astrophysics Data System (ADS)

Urbach, Elana; Sumarac, Tamara; Lovchinsky, Igor; Landig, Renate; Sanchez-Yamagishi, Javier; Andersen, Trond; Park, Hongkun; Lukin, Mikhail

2017-04-01

The study of protein folding dynamics is an outstanding problem in the biological sciences. We show that nitrogen-vacancy (NV) centers in diamond can be used to dynamically sense the conformational states of individual proteins under ambient conditions. We present preliminary data on time-domain detection of electronic spin labels which were chemically attached to the proteins, as well as label-free detection of native hydrogen nuclear spins within the protein. In addition, we discuss work towards polarizing boron-11 spins in atomically-thin hexagonal boron nitride using Hartmann-Hahn double resonance, with the ultimate goal of studying many-body spin dynamics and performing quantum simulation. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE1144152.

Inference of cirrus cloud properties using satellite-observed visible and infrared radiances. I - Parameterization of radiance fields

NASA Technical Reports Server (NTRS)

Minnis, Patrick; Liou, Kuo-Nan; Takano, Yoshihide

1993-01-01

The impact of using phase functions for spherical droplets and hexagonal ice crystals to analyze radiances from cirrus is examined. Adding-doubling radiative transfer calculations are employed to compute radiances for different cloud thicknesses and heights over various backgrounds. These radiances are used to develop parameterizations of top-of-the-atmosphere visible reflectance and IR emittance using tables of reflectances as a function of cloud optical depth, viewing and illumination angles, and microphysics. This parameterization, which includes Rayleigh scattering, ozone absorption, variable cloud height, and an anisotropic surface reflectance, reproduces the computed top-of-the-atmosphere reflectances with an accruacy of +/- 6 percent for four microphysical models: 10-micron water droplet, small symmetric crystal, cirrostratus, and cirrus uncinus. The accuracy is twice that of previous models.

Novel morphology of calcium carbonate controlled by poly(L-lysine).

PubMed

Yao, Yuan; Dong, Wenyong; Zhu, Shenmin; Yu, Xinhai; Yan, Deyue

2009-11-17

The novel calcium carbonate (CaCO(3)) morphology, twin-sphere with an equatorial girdle, has been obtained under the control of poly(L-lysine) (PLys) through gas-diffusion method. The effect of the concentration of calcium cation and PLys, the reaction time, and the initial pH value are investigated, and various interesting morphologies, including twin-sphere, discus-like, hexagonal plate, and hallow structure are observed by using scanning electronic microscopy. Laser microscopic Raman spectroscopy studies indicated that all these CaCO(3) are vaterite. A possible mechanism is suggested to explain the formation of the twin-sphere based morphologies according to the results. It is proven that alkaline polypeptides can control the mineralization of CaCO(3) precisely as the reported acidic polypeptides and double hydrophilic block copolymers.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-04-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed Central

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-01-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained. Images PMID:866188

Structure of the starch granule--a curved crystal.

PubMed

Larsson, K

1991-09-01

A structure model of the molecular arrangement in native starch proposed earlier is further considered, with special regard to the lateral packing of cluster units. The amylopectin molecules are radially distributed, with branches concentrated in clusters. Within each cluster the polyglucan chains form double helices which are hexagonally packed. The clusters form spherically concentric crystalline layers with amylose in an amorphous form acting as a space-filler. A translational mechanism for the change of helical direction at boundaries between clusters is proposed which can account for variations in the curvature of the concentric layers. The model is related to X-ray diffraction data and optical birefringence, considering dissembly at gelatinization. The structure is also discussed in relation to biosynthesis. Some aspects of gelatinization, such as the recent glass-transition approach, are then considered.

Magnetic and electronic properties of SrMnO3 thin films

NASA Astrophysics Data System (ADS)

Mandal, Arup Kumar; Panchal, Gyanendra; Choudhary, R. J.; Phase, D. M.

2018-05-01

Single phase hexagonal bulk SrMnO3 (SMO) was prepared by solid state route and it was used for depositing thin films by pulsed laser deposition (PLD) technique on single crystalline (100) oriented SrTiO3 (STO) substrate. X-ray diffraction shows that the thin film is deposited in cubic SrMnO3 phase. From X-ray absorption at the Mn L edge we observed the mixed valency of Mn (Mn3+& Mn4+) due to strain induced by the lattice mismatching between SMO and STO. Due to this mixed valency of Mn ion in SMO film, the ferromagnetic nature is observed at lower temperature because of double exchange. After post annealing with very low oxygen partial pressure, magnetic and electronic property of SMO films are effectively modified.

Molecular Packing of Amiphiphiles with Crown Polar Heads at the Air-Water Interface

NASA Astrophysics Data System (ADS)

Larson, K.; Vaknin, D.; Villavicencio, O.; McGrath, D.; Tsukruk, V. V.

2002-03-01

An amphiphilic compound containing a benzyl-15-crown-5 focal point, azobenzene spacer, and a dodecyl tail as a peripheral group has been investigated at the air-water interface. X-ray grazing incident diffraction and reflectivity were preformed on the Langmuir monolayers to elucidate molecular packing and orientation. At high surface pressure, we observed intralayer packing of the alkyl tails with doubling parameters of the conventional orthorhombic unit cell (supercell) and long-range positional ordering. High tilt of the alkyl tails of about 58º from the surface normal was a signature of molecular packing caused by a large mismatch between the cross-sectional areas of the polar heads and the alkyl tail. Higher generation molecules of the same series display straight tail orientation and hexagonal lateral packing.

Structure and energetics of carbon, hexagonal boron nitride, and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

NASA Astrophysics Data System (ADS)

Siahlo, Andrei I.; Poklonski, Nikolai A.; Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M.; Vyrko, Sergey A.; Knizhnik, Andrey A.; Lozovik, Yurii E.

2018-03-01

Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.

Thermal conductivity of hexagonal Si and hexagonal Si nanowires from first-principles

NASA Astrophysics Data System (ADS)

Raya-Moreno, Martí; Aramberri, Hugo; Seijas-Bellido, Juan Antonio; Cartoixà, Xavier; Rurali, Riccardo

2017-07-01

We calculate the thermal conductivity, κ, of the recently synthesized hexagonal diamond (lonsdaleite) Si using first-principles calculations and solving the Boltzmann Transport Equation. We find values of κ which are around 40% lower than in the common cubic diamond polytype of Si. The trend is similar for [111] Si nanowires, with reductions of the thermal conductivity that are even larger than in the bulk in some diameter range. The Raman active modes are identified, and the role of mid-frequency optical phonons that arise as a consequence of the reduced symmetry of the hexagonal lattice is discussed. We also show briefly that popular classic potentials used in molecular dynamics might not be suited to describe hexagonal polytypes, discussing the case of the Tersoff potential.

Engineering and Localization of Quantum Emitters in Large Hexagonal Boron Nitride Layers.

PubMed

Choi, Sumin; Tran, Toan Trong; Elbadawi, Christopher; Lobo, Charlene; Wang, Xuewen; Juodkazis, Saulius; Seniutinas, Gediminas; Toth, Milos; Aharonovich, Igor

2016-11-02

Hexagonal boron nitride is a wide-band-gap van der Waals material that has recently emerged as a promising platform for quantum photonics experiments. In this work, we study the formation and localization of narrowband quantum emitters in large flakes (up to tens of micrometers wide) of hexagonal boron nitride. The emitters can be activated in as-grown hexagonal boron nitride by electron irradiation or high-temperature annealing, and the emitter formation probability can be increased by ion implantation or focused laser irradiation of the as-grown material. Interestingly, we show that the emitters are always localized at the edges of the flakes, unlike most luminescent point defects in three-dimensional materials. Our results constitute an important step on the roadmap of deploying hexagonal boron nitride in nanophotonics applications.

Ferromagnetic cobalt nanocrystals achieved by soft annealing approach—From individual behavior to mesoscopic organized properties

NASA Astrophysics Data System (ADS)

Petit, C.; Wang, Z. L.; Pileni, M. P.

2007-05-01

By gentle annealing, 7 nm cobalt nanoparticles synthesized by soft chemistry, are transformed to hard magnetic hexagonal close packed (HCP) cobalt nanocrystals without changing the size, size distribution and passivating layer. This method permits to recover the nanocrystals isolated in solution after the annealing process and then to study the magnetic properties of the HCP cobalt nanocrystals at isolated status or in a self-organized film. Monolayer self-assembly of the HCP cobalt nanocrystals is obtained, and due to the dipolar interaction, ferromagnetic behavior close to room temperature has been observed. The magnetic properties differ significantly due to the influence of the substrate on the annealing process. This different approach of the annealing process of nanocrystals is compared to the classical approach of annealing in which the nanocrystals are first deposited on a substrate and then annealed.

Spatial Factors in the Integration of Speed Information

NASA Technical Reports Server (NTRS)

Verghese, P.; Stone, L. S.; Hargens, Alan R. (Technical Monitor)

1995-01-01

We reported that, for a 21FC task with multiple Gabor patches in each interval, thresholds for speed discrimination decreased with the number of patches, while simply increasing the area of a single patch produced no such effect. This result could be explained by multiple patches reducing spatial uncertainty. However, the fact that thresholds decrease with number even when the patches are in fixed positions argues against this explanation. We therefore performed additional experiments to explore the lack of an area effect. Three observers did a 21FC speed discrimination task with 6 Gabor patches in each interval, and were asked to pick the interval in which the gratings moved faster. The 50% contrast patches were placed on a circle at 4 deg. eccentricity, either equally spaced and maximally separated (hexagonal array), or closely-spaced, in consecutive positions (string of pearls). For the string-of-pearls condition, the grating phases were either random, or consistent with a full-field grating viewed through multiple Gaussian windows. When grating phases were random, the thresholds for the hexagonal and string-of-pearls layouts were indistinguishable. For the string-of-pearls layout, thresholds in the consistent-phase condition were higher by 15 +/- 6% than in the random-phase condition. (Thresholds increased by 57 +/- 7% in going from 6 patches to a single patch of equivalent area.). For random-phase patches, the lower thresholds for 6 patches does not depend on a specific spacing or spatial layout. Multiple, closely-spaced, consistent-phase patches that can be interpreted as a single grating, result in thresholds closer to that produced by a single patch. Together, our results suggest that object segmentation may play a role in the integration of speed information.

A theoretical study on pure bending of hexagonal close-packed metal sheet

NASA Astrophysics Data System (ADS)

Mehrabi, Hamed; Yang, Chunhui

2018-05-01

Hexagonal close-packed (HCP) metals have quite different mechanical behaviours in comparison to conventional cubic metals such as steels and aluminum alloys [1, 2]. They exhibit a significant tension-compression asymmetry in initial yielding and subsequent plastic hardening. The reason for this unique behaviour can be attributed to their limited symmetric crystal structure, which leads to twining deformation [3-5]. This unique behaviour strongly influences sheet metal forming of such metals, especially for roll forming, in which the bending is dominant. Hence, it is crucial to represent constitutive relations of HCP metals for accurate estimation of bending moment-curvature behaviours. In this paper, an analytical model for asymmetric elastoplastic pure bending with an application of Cazacu-Barlat asymmetric yield function [6] is presented. This yield function considers the asymmetrical tension-compression behaviour of HCP metals by using second and third invariants of the stress deviator tensor and a specified constant, which can be expressed in terms of uniaxial yield stresses in tension and compression. As a case study, the analytical model is applied to predict the moment-curvature behaviours of AZ31B magnesium alloy sheets under uniaxial loading condition. Furthermore, the analytical model is implemented as a user-defined material through the UMAT interface in Abaqus [7, 8] for conducting pure bending simulations. The results show that the analytical model can reasonably capture the asymmetric tension-compression behaviour of the magnesium alloy. The predicted moment-curvature behaviour has good agreement with the experimental results. Furthermore, numerical results show a better accuracy by the application of the Cazacu-Barlat yield function than those using the von-Mises yield function, which are more conservative than analytical results.

I Situ Structural Study of Underpotential Deposition and Electrocatalysis on GOLD(111) Electrodes

NASA Astrophysics Data System (ADS)

Chen, Chun-Hsien

This thesis work has studied systems of Bi, Pb, Ag, and Hg underpotential deposition (UPD) on Au(111) electrodes. The application of the atomic force microscope (AFM), the scanning tunneling microscope (STM), and the surface x-ray scattering (SXS) to these UPD studies has provided in situ measurements from which we investigate factors that determine UPD surface structures and correlate these structures with surface reactivity. For all the UPD systems in this thesis work, atomic level features of the electrode surface have been revealed. In the case of Pb UPD, Pb starts to deposit by forming islands which exhibit a hexagonal close packed structure of Pb adatoms, while, in the other systems, the UPD adatoms form open lattices. In the Bi and Pb studies, we correlate the activities of the modified surface toward electroreduction of H_2O_2 with the adlattice structures. A heterobimetallic bridge model for H_2O_2 on the surface could explain the enhanced reactivity. The full monolayers of Bi and Hg, rhombohedral metals, form rectangular lattice structures on the hexagonal Au(111) surfaces. The partial charge retention on the Bi and Hg adatom opens the adlayer structure when the coverage is less than a full monolayer. The structure of the first submonolayers of Ag UPD is electrolyte-dependent. The electrode surface exhibits 3 x 3 and 4 x 4 overlayer structures in solutions containing sulfate and nitrate, respectively. In perchloric acid another open structure is observed and a close-packed monolayer is formed in acetic acid. The different monolayer structures give rise to packing densities which correlate with electrolyte size. This implies that the anions participate in reducing metal ions.

Self-assembly of dendronized perylene bisimides into complex helical columns.

PubMed

Percec, Virgil; Peterca, Mihai; Tadjiev, Timur; Zeng, Xiangbing; Ungar, Goran; Leowanawat, Pawaret; Aqad, Emad; Imam, Mohammad R; Rosen, Brad M; Akbey, Umit; Graf, Robert; Sekharan, Sivakumar; Sebastiani, Daniel; Spiess, Hans W; Heiney, Paul A; Hudson, Steven D

2011-08-10

The synthesis of perylene 3,4:9,10-tetracarboxylic acid bisimides (PBIs) dendronized with first-generation dendrons containing 0 to 4 methylenic units (m) between the imide group and the dendron, (3,4,5)12G1-m-PBI, is reported. Structural analysis of their self-organized arrays by DSC, X-ray diffraction, molecular modeling, and solid-state (1)H NMR was carried out on oriented samples with heating and cooling rates of 20 to 0.2 °C/min. At high temperature, (3,4,5)12G1-m-PBI self-assemble into 2D-hexagonal columnar phases with intracolumnar order. At low temperature, they form orthorhombic (m = 0, 2, 3, 4) and monoclinic (m = 1) columnar arrays with 3D periodicity. The orthorhombic phase has symmetry close to hexagonal. For m = 0, 2, 3, 4 ,they consist of tetramers as basic units. The tetramers contain a pair of two molecules arranged side by side and another pair in the next stratum of the column, turned upside-down and rotated around the column axis at different angles for different m. In contrast, for m = 1, there is only one molecule in each stratum, with a four-strata 2(1) helical repeat. All molecules face up in one column, and down in the second column, of the monoclinic cell. This allows close and extended π-stacking, unlike in the disruptive up-down alteration from the case of m = 0, 2, 3, 4. Most of the 3D structures were observed only by cooling at rates of 1 °C/min or less. This complex helical self-assembly is representative for other classes of dendronized PBIs investigated for organic electronics and solar cells. © 2011 American Chemical Society

Mechanical properties of additively manufactured octagonal honeycombs.

PubMed

Hedayati, R; Sadighi, M; Mohammadi-Aghdam, M; Zadpoor, A A

2016-12-01

Honeycomb structures have found numerous applications as structural and biomedical materials due to their favourable properties such as low weight, high stiffness, and porosity. Application of additive manufacturing and 3D printing techniques allows for manufacturing of honeycombs with arbitrary shape and wall thickness, opening the way for optimizing the mechanical and physical properties for specific applications. In this study, the mechanical properties of honeycomb structures with a new geometry, called octagonal honeycomb, were investigated using analytical, numerical, and experimental approaches. An additive manufacturing technique, namely fused deposition modelling, was used to fabricate the honeycomb from polylactic acid (PLA). The honeycombs structures were then mechanically tested under compression and the mechanical properties of the structures were determined. In addition, the Euler-Bernoulli and Timoshenko beam theories were used for deriving analytical relationships for elastic modulus, yield stress, Poisson's ratio, and buckling stress of this new design of honeycomb structures. Finite element models were also created to analyse the mechanical behaviour of the honeycombs computationally. The analytical solutions obtained using Timoshenko beam theory were close to computational results in terms of elastic modulus, Poisson's ratio and yield stress, especially for relative densities smaller than 25%. The analytical solutions based on the Timoshenko analytical solution and the computational results were in good agreement with experimental observations. Finally, the elastic properties of the proposed honeycomb structure were compared to those of other honeycomb structures such as square, triangular, hexagonal, mixed, diamond, and Kagome. The octagonal honeycomb showed yield stress and elastic modulus values very close to those of regular hexagonal honeycombs and lower than the other considered honeycombs. Copyright © 2016 Elsevier B.V. All rights reserved.

Facile synthesis of gold nanomaterials with unusual crystal structures.

PubMed

Fan, Zhanxi; Huang, Xiao; Chen, Ye; Huang, Wei; Zhang, Hua

2017-11-01

Gold (Au) nanomaterials have attracted wide research attention, owing to their high chemical stability, promising catalytic properties, excellent biocompatibility, unique electronic structure and outstanding localized surface plasmon resonance (LSPR) absorption properties; all of which are closely related to their size and shape. Recently, crystal-phase-controlled synthesis of noble metal nanomaterials has emerged as a promising strategy to tune their physicochemical properties. This protocol describes the detailed experimental procedures for the crystal-phase-controlled syntheses of Au nanomaterials with unusual crystal structures under mild conditions. Briefly, pure hexagonal close-packed (hcp) Au square sheets (AuSSs) with a thickness of ∼2.4 nm are synthesized using a graphene-oxide-assisted method in which HAuCl 4 is reduced by oleylamine in a mixture of hexane and ethanol. By using pure hexane as the solvent, well-dispersed ultrathin hcp/face-centered cubic (fcc) Au nanowires with a diameter of ∼1.6 nm on graphene oxide can be obtained. Meanwhile, hcp/fcc Au square-like plates with a side length of 200-400 nm are prepared via the secondary growth of Au on the hcp AuSSs. Remarkably, hexagonal (4H) Au nanoribbons with a thickness of 2.0-6.0 nm can be synthesized with a one-pot colloidal method in which HAuCl 4 is reduced by oleylamine in a mixed solvent of hexane and 1,2-dichloropropane. It takes 17-37 h for the synthesis of these Au nanomaterials with unusual crystal structures. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) are used to characterize the resultant Au nanomaterials, which could have many promising applications, such as biosensing, near-IR photothermal therapy, catalysis and surface-enhanced Raman scattering (SERS).

Sodium-Doped Mesoporous Ni2P2O7 Hexagonal Tablets for High-Performance Flexible All-Solid-State Hybrid Supercapacitors.

PubMed

Wei, Chengzhen; Cheng, Cheng; Wang, Shanshan; Xu, Yazhou; Wang, Jindi; Pang, Huan

2015-08-01

A simple hydrothermal method has been developed to prepare hexagonal tablet precursors, which are then transformed into porous sodium-doped Ni2P2O7 hexagonal tablets by a simple calcination method. The obtained samples were evaluated as electrode materials for supercapacitors. Electrochemical measurements show that the electrode based on the porous sodium-doped Ni2P2O7 hexagonal tablets exhibits a specific capacitance of 557.7 F g(-1) at a current density of 1.2 A g(-1) . Furthermore, the porous sodium-doped Ni2P2O7 hexagonal tablets were successfully used to construct flexible solid-state hybrid supercapacitors. The device is highly flexible and achieves a maximum energy density of 23.4 Wh kg(-1) and a good cycling stability after 5000 cycles, which confirms that the porous sodium-doped Ni2P2 O7 hexagonal tablets are promising active materials for flexible supercapacitors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-temperature molecular dynamics simulation of aragonite.

PubMed

Miyake, Akira; Kawano, Jun

2010-06-09

For molecular dynamics simulations using aragonite structure as the initial state, a new phase of space group P6₃22 (hexagonal aragonite) appeared at temperatures above 510 K at a pressure of 1 atm. It was a first-order phase transition which occurs metastably within the stable region of calcite and the dT/dP slope of the phase boundary between orthorhombic and hexagonal aragonite was about 1.25 × 10³ K GPa⁻¹. In the hexagonal aragonite structure, CO₃ groups were rotated by 30° around the c axis and move up and down along the c axis from their position in aragonite, and Ca ions were six-coordinated as they are in calcite. The CaO₆ octahedron of hexagonal aragonite was strongly distorted, whereas in the calcite structure it is an almost ideal octahedron. The transition between hexagonal and orthorhombic aragonite involves only small movements of CO₃ groups. Therefore, it is possible that hexagonal aragonite plays an important part in the metastable formation of aragonite within the stability field of calcite and in the development of sector trilling in aragonite.

Hybrid photoluminescent materials containing a benzobisthiazole core for liquid crystal and gel applications.

PubMed

Díaz, E; Elgueta, E; Sanchez, S A; Barberá, J; Vergara, J; Parra, M; Dahrouch, M

2017-03-01

Tetra- and hexacatenar amide compounds containing a linear centrosymmetric benzobisthiazole core were synthesized with good yields. These compounds were characterized and their structures confirmed by elemental analysis, and FT-IR, Maldi mass and NMR spectroscopy. All compounds exhibited excellent thermal stability up to 330 °C. The tetracatenar series containing a double substitution in the meta positions did not show mesomorphic behaviour, whereas the hexacatenar and tetracatenar series having a double substitution in the meta and para positions showed liquid crystal properties with optical textures typical of columnar mesophases corroborated by POM analysis. The mesomorphic properties were dependent on the length, number and position of alkoxy chains attached at the end of the rigid core. XRD studies of the hexacatenar series showed the hexagonal columnar structure of the mesophases. Photoluminescence properties in solution were observed in the visible region, with good quantum yields. In the solid state, these compounds behave as blue emitters and they are able to change colour with acid or base addition. The hexacatenar benzobisthiazole compound with an alkoxy chain of 14 carbons presented properties of a supergelator in chloroform, leading to the formation of a fluorescent organogel material with fluorescence emission in the blue region.

Coupling mesodomain positional ordering to intra-domain orientational ordering in block copolymer assembly

NASA Astrophysics Data System (ADS)

Burke, Christopher; Reddy, Abhiram; Prasad, Ishan; Grason, Gregory

Block copolymer (BCP) melts form a number of symmetric microphases, e.g. columnar or double gyroid phases. BCPs with a block composed of chiral monomers are observed to form bulk phases with broken chiral symmetry e.g. a phase of hexagonally ordered helical mesodomains. Other new structures may be possible, e.g. double gyroid with preferred chirality which has potential photonic applications. One approach to understanding chirality transfer from monomer to the bulk is to use self consistent field theory (SCFT) and incorporate an orientational order parameter with a preference for handed twist in chiral block segments, much like the texture of cholesteric liquid crystal. Polymer chains in achiral BCPs exhibit orientational ordering which couples to the microphase geometry; a spontaneous preference for ordering may have an effect on the geometry. The influence of a preference for chiral polar (vectorial) segment order has been studied to some extent, though the influence of coupling to chiral tensorial (nematic) order has not yet been developed. We present a computational approach using SCFT with vector and tensor order which employs well developed pseudo-spectral methods. Using this we explore how tensor order influences which structures form, and if it can promote chiral phases.

On the novel double perovskites A2Fe(Mn0.5W0.5)O6 (A= Ca, Sr, Ba). Structural evolution and magnetism from neutron diffraction data

NASA Astrophysics Data System (ADS)

García-Ramos, Crisanto A.; Larrégola, Sebastián; Retuerto, María; Fernández-Díaz, María Teresa; Krezhov, Kiril; Alonso, José Antonio

2018-06-01

New A2Fe(Mn0.5W0.5)O6 (A = Ca, Sr, Ba) double perovskite oxides have been prepared by ceramic techniques. X-ray diffraction (XRD) complemented with neutron powder diffraction (NPD) indicate a structural evolution from monoclinic (space group P21/n) for A = Ca to cubic (Fm-3m) for A = Sr and finally to hexagonal (P63/mmc) for A = Ba as the perovskite tolerance factor increases with the A2+ ionic size. The three oxides present different tilting schemes of the FeO6 and (Mn,W)O6 octahedra. NPD data also show evidence in all cases of a considerable anti-site disordering, involving the partial occupancy of Fe positions by Mn atoms, and vice-versa. Magnetic susceptibility data show magnetic transitions below 50 K characterized by a strong irreversibility between ZFC and FC susceptibility curves. The A = Ca perovskite shows a G-type magnetic structure, with weak ordered magnetic moments due to the mentioned antisite disordering. Interesting magnetostrictive effects are observed for the Sr perovskite below 10 K.

Coplanar Waveguide Radial Line Double Stub and Application to Filter Circuits

NASA Technical Reports Server (NTRS)

Simons, R. N.; Taub, S. R.

1993-01-01

Coplanar waveguide (CPW) and grounded coplanar waveguide (GCPW) radial line double stub resonators are experimentally characterized with respect to stub radius and sector angle. A simple closed-form design equation, which predicts the resonance radius of the stub, is presented. Use of a double stub resonator as a lowpass filter or as a harmonic suppression filter is demonstrated, and design rules are given.

The influence of abutment screw tightening on screw joint configuration.

PubMed

Lang, Lisa A; Wang, Rui-Feng; May, Kenneth B

2002-01-01

Limiting abutment-to-implant hexagonal discrepancies and rotational movement of the abutment around the implant to less than 5 degrees would result in a more stable screw joint. However, the exact relationship after abutment screw tightening is unknown, as is the effect of a counter-torque device in limiting abutment movement during screw tightening. This study examined the orientation of the abutment hexagon to the implant hexagon after tightening of the abutment screw for several abutment systems with and without the use of a counter-torque device. Thirty conical self-tapping implants (3.75 x 10.0 mm) and 10 wide-platform Brånemark System implants (5.0 x 10.0 mm), along with 10 abutment specimens from the CeraOne, Estheticone, Procera, and AuraAdapt systems, were selected for this investigation. The implants were placed in a holding device prior to tightening of the abutments. When the tightening torque recommended for each abutment system was reached with the use of a torque controller, each implant abutment specimen was removed from the holding device and embedded in a hard resin medium. The specimens were sectioned in a horizontal direction at the level of the hexagons and cleansed of debris prior to examination. The hexagon orientations were assessed as the degree and direction of rotation of the abutment hexagon around the implant hexagon. The range of the maximum degrees of rotation for all 4 abutment groups tightened with or without the counter-torque device was slightly more than 3.53 degrees. The absolute degrees of rotation for all 4 abutment groups were less than 1.50 degrees with or without the use of the counter-torque device. The hexagon-to-hexagon orientation measured as rotational fit on all abutment systems was below the 5 degrees suggested as optimal for screw joint stability. The absolute degrees of rotation for all 4 abutment groups were less than 1.50 degrees regardless of whether the counter-torque device was used.

Investigating the structure of a vortex flow in the closed polygonal containers

NASA Astrophysics Data System (ADS)

Podolskaya, I. Yu; Bakakin, G. V.; Naumov, I. V.

2018-03-01

The structure of confined vortex flow generated by a rotating lid in a closed container with polygonal cross-section geometry (eight, six and five angles) has been investigated numerically for different height/radius aspect ratios h from 3.0 to 4.5 and for Reynold numbers ranging from 1500 to 3000. The critical Reynolds numbers at which the flow becomes unsteady were determined numerically by STAR-CCM+ computational fluid dynamics software for pentagonal and hexagonal cross-section configurations. The obtained results were compared with the flow structure in the closed cylindrical container. The boundary of a nonstationarity in polygonal containers is found to shift to the region of smaller aspect ratio and smaller Reynolds numbers with a decrease in the number of angles in the cross-section of the container relative to the boundary in a cylindrical container. It is additionally established that the structure of the flow in the near-axis region remains similar to the vortex structure in the cylinder, therefore the shape of the container does not influence the near-axis region.

Band gap modulation of mono and bi-layer hexagonal ZnS under transverse electric field and bi-axial strain: A first principles study

NASA Astrophysics Data System (ADS)

Rai, D. P.; Kaur, Sumandeep; Srivastava, Sunita

2018-02-01

Density functional theory has been employed to study the electronic and mechanical properties of the monolayer and bilayer ZnS. AB stacked ZnS bilayer is found to be energetically more favorable over the AA stacked ZnS bilayer. The electronic bandgap decreases on moving from monolayer to bilayer. Application of positive transverse electric field in AA/AB stacked bilayers leads to a semiconductor to metal transition at 1.10 V/Å. Reversed polarity of electric field, on the other hand, leads to an asymmetric behavior of the bandgap for AB stacking while the behavior of the bandgap in AA stacking is polarity independent. The strong dependency of bandgap on polarity of electric field in AB stacked ZnS bilayer is due to the balancing of external field with the induced internal field which arises due the electronegativity and heterogeneity in the arrangements of atoms. The electronic structure varies with the variation of applied biaxial strain (compression/tensile). We report an increase in band gap in both single and double layers under compression up to -8.0%, which can be attributed to greater superposition of atomic orbitals (Zn-d and S-p hybridization). We expect that our results may stimulate more theoretical and experimental work on hexagonal multi-layers of ZnS employing external field (temperature, pressure, field etc.) for future applications of our present work.

Towards weakly constrained double field theory

NASA Astrophysics Data System (ADS)

Lee, Kanghoon

2016-08-01

We show that it is possible to construct a well-defined effective field theory incorporating string winding modes without using strong constraint in double field theory. We show that X-ray (Radon) transform on a torus is well-suited for describing weakly constrained double fields, and any weakly constrained fields are represented as a sum of strongly constrained fields. Using inverse X-ray transform we define a novel binary operation which is compatible with the level matching constraint. Based on this formalism, we construct a consistent gauge transform and gauge invariant action without using strong constraint. We then discuss the relation of our result to the closed string field theory. Our construction suggests that there exists an effective field theory description for massless sector of closed string field theory on a torus in an associative truncation.

Fabrication of nickel hydroxide electrodes with open-ended hexagonal nanotube arrays for high capacitance supercapacitors.

PubMed

Wu, Mao-Sung; Huang, Kuo-Chih

2011-11-28

A nickel hydroxide electrode with open-ended hexagonal nanotube arrays, prepared by hydrolysis of nickel chloride in the presence of hexagonal ZnO nanorods, shows a very high capacitance of 1328 F g(-1) at a discharge current density of 1 A g(-1) due to the significantly improved ion transport.

Closing a School Building: A Systematic Approach

ERIC Educational Resources Information Center

McMilin, Edward

2010-01-01

According to an American Association of School Administrators survey, 6 percent of school districts closed or consolidated schools during the 2008-2009 school year, double the rate of the previous year. Another 11 percent are considering school closings or consolidations in 2010-2011. In the 1980's, declining enrollments were the main reason for…

Glossary | Efficient Windows Collaborative

Science.gov Websites

double-hung windows as a means of counterbalancing the weight of the sash during opening and closing. Bay a fixed sash or a double-hung window. Also referred to as bead stop. Blackbody. The ideal, perfect member of the lower sash which meet at the middle of a double-hung window. Clerestory. A window in the

Mahan excitons in degenerate wurtzite InN: Photoluminescence spectroscopy and reflectivity measurements

NASA Astrophysics Data System (ADS)

Feneberg, Martin; Däubler, Jürgen; Thonke, Klaus; Sauer, Rolf; Schley, Pascal; Goldhahn, Rüdiger

2008-06-01

Unintentionally degenerately doped n -type hexagonal wurtzite InN samples were studied by using Fourier-transform photoluminescence spectroscopy and reflectivity measurements. We found in luminescence overlapping band acceptor (e,A0) transitions related to two different acceptors with a strong enhancement of their intensities close to the Fermi energy of the electrons recombining with the localized holes. Our explanation is in terms of a Fermi-edge singularity of the electrons due to strongly increased electron-hole scattering. Electron-hole pairs with such resonantly enhanced oscillator strengths have been referred to as Mahan excitons. Temperature-dependent reflectivity measurements confirm this interpretation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sano, Yukio; Sano, Tomokazu

A quadratic equation for the temperature-independent Grueneisen coefficient {gamma} was derived by a method in which the Walsh-Christian and Mie-Grueneisen equations are combined. Some previously existing ab initio temperature Hugoniots for hexagonal close-packed solid Fe are inaccurate because the constant-volume specific heats on the Hugoniots CVH, which are related uniquely to the solutions of the quadratic equation, have values that are too small. A CVH distribution in the solid phase range was demonstrated to agree approximately with a previous ab initio distribution. In contrast, the corresponding {gamma} distribution was significantly different from the ab initio distribution in the lower pressuremore » region. The causes of these disagreements are clarified.« less

Resonant Mode Interaction in Rayleigh-Benard Convection: Hexagon Case

NASA Astrophysics Data System (ADS)

Moroz, Vadim

2002-11-01

Resonant interaction of the "main" convection mode (q) with the first harmonic (q=sqrt(3)*q) is studied in the regime where both modes are (close to being) linearly unstable. The bifurcations and the resulting family of solutions are classified using symmetry group analysis; dependence of coefficients in amplitude equations on the fluid properties is analyzed. Main focus is made on the bifurcation from hex pattern with wavevector q*sqrt(3) to hex pattern q. Particular experimental conditions under which the bifurcation could be observed (as well as existence of other instabilities which could preempt it) are stated. Helpful discussions with Prof. Hermann Riecke are gladly acknowledged.

Reversible pressure-induced crystal-amorphous structural transformation in ice Ih

NASA Astrophysics Data System (ADS)

English, Niall J.; Tse, John S.

2014-08-01

Molecular dynamics (MD) simulation of depressurised high-density amorphous ice (HDA) at 80 K and at negative pressures has been performed. Over several attempts, HDA recrystallised to a form close to hexagonal ice Ih, albeit with some defects. The results support the hypothesis that compression of ice-Ih to HDA is a reversible first-order phase transition, with a large hysteresis. Therefore, it would appear that LDA is not truly amorphous. The elastic energy estimated from the area of the hysteresis loop is ca. 4.5 kJ/mol, in some way consistent with experimentally-determined accumulated successive heats of transformations from recovered HDA → ice Ih.

In situ SAXS study on cationic and non-ionic surfactant liquid crystals using synchrotron radiation.

PubMed

Fritscher, C; Hüsing, N; Bernstorff, S; Brandhuber, D; Koch, T; Seidler, S; Lichtenegger, H C

2005-11-01

In situ synchrotron small-angle X-ray scattering was used to investigate various surfactant/water systems with hexagonal and lamellar structures regarding their structural behaviour upon heating and cooling. Measurements of the non-ionic surfactant Triton X-45 (polyethylene glycol 4-tert-octylphenyl ether) at different surfactant concentrations show an alignment of the lamellar liquid-crystalline structure close to the wall of the glass capillaries and also a decrease in d-spacing following subsequent heating/cooling cycles. Additionally, samples were subjected to a weak magnetic field (0.3-0.7 T) during heating and cooling, but no influence of the magnetic field was observed.

Structural phase transition at high temperatures in solid molecular hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Cui, T.; Takada, Y.; Cui, Q.; Ma, Y.; Zou, G.

2001-07-01

We study the effect of temperature up to 1000 K on the structure of dense molecular para-hydrogen (p-H2) and ortho-deuterium (o-D2), using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.

Intratarsal fixation at the same level as the skin incision to reduce asymmetric double eyelids: evaluation of symmetry using photogrammetry.

PubMed

Han, Kihwan; Yeo, Hyeonjung; Choi, Tae Hyun; Son, Daegu; Kim, Jun Hyung

2010-03-01

One of the most common complications of double eyelid operations is asymmetry. To reduce asymmetry, we fixed the dermis to the tarsal plate at the same level as the skin incision, and objectively evaluated the symmetry of the height using photogrammetry.Of 30 patients who had double eyelid operations by the intratarsal fixation technique, 15 patients completed a minimum follow-up of 6 months. After the skin incision and removal of the orbicularis oculi muscle and the orbital fat, the pretarsal fat pad was excised to expose the superior portion of the tarsal plate. The 3 fixation points were marked on the tarsal plate at the same level with the skin incision using a spreading caliper. The dermis was fixed to the marked points of the tarsal plate and the skin was closed.The height of the double eyelid was measured by clinical photography at 4 points when the eyes were opened and at 3 points when the eyes were closed. The height proportional index at each point was obtained by dividing the height of the left double eyelid by that of the right double eyelid. We compared each height proportional index with "1" to evaluate the symmetry of both double eyelids using a paired t test.The follow-up period was an average of 9.0 months. The mean height proportional indices were 0.97 (a), 0.96 (b), 0.98 (c), 1.08 (d), 0.97 (e), 1.02 (f), and 1.13 (g). According to a paired t test, the height of the left double eyelid was not different from that of the right double eyelid.Intratarsal fixation, along with other previously known methods, decreases asymmetric double eyelids.

Hexagon solar power panel

NASA Technical Reports Server (NTRS)

Rubin, I. (Inventor)

1978-01-01

A solar energy panel support is described upon which silicon cells are arrayed. The cells are wafer thin and of two geometrical types, both of the same area and electrical rating, namely hexagon cells and hourglass cells. The hourglass cells are composites of half hexagons. A near perfect nesting relationship of the cells achieves a high density packing whereby optimum energy production per panel area is achieved.

Non-Reciprocal on Wafer Microwave Devices

DTIC Science & Technology

2015-05-27

filter uses a barium hexagonal ferrite film incorporated into the dielectric layer of a microstrip transmission line. The zero-field operational...Fal,, Robert E. Camley. Millimeter wave phase shifter based on ferromagnetic resonancein a hexagonal barium ferrite thin film, Applied Physics...materials for on-wafer microwave devices concentrated on barium hexagonal ferrite (BaM) films grown on Si because these material is a good candidate

Hexagon solar power panel

DOEpatents

Rubin, Irwin

1978-01-01

A solar energy panel comprises a support upon which silicon cells are arrayed. The cells are wafer thin and of two geometrical types, both of the same area and electrical rating, namely hexagon cells and hourglass cells. The hourglass cells are composites of half hexagons. A near perfect nesting relationship of the cells achieves a high density packing whereby optimum energy production per panel area is achieved.

Self-Assembly of a [1+1] Ionic Hexagonal Macrocycle and its Antiproliferative Activity

NASA Astrophysics Data System (ADS)

Singh, Khushwant; Gangrade, Ankit; Bhowmick, Sourav; Jana, Achintya; Mandal, Biman B.; Das, Neeladri

2018-04-01

A unique irregular hexagon was self-assembled using an organic donor clip (bearing terminal pyridyl units) and a complementary organometallic acceptor clip. The resulting metallamacrocycle was characterized by multinuclear NMR, mass spectrometry, and elemental analyses. Molecular modeling confirmed hexagonal shaped cavity for this metallamacrocycle which is a unique example of a discrete hexagonal framework self-assembled from only two building blocks. Cytotoxicity of the Pt-based acceptor tecton and the self-assembled PtII-based macrocycle was evaluated using three cancer cell lines and results were compared with cisplatin. Results confirmed a positive effect of the metallamacrocycle formation on cell growth inhibition.

Van der Waals epitaxy and photoresponse of hexagonal tellurium nanoplates on flexible mica sheets.

PubMed

Wang, Qisheng; Safdar, Muhammad; Xu, Kai; Mirza, Misbah; Wang, Zhenxing; He, Jun

2014-07-22

Van der Waals epitaxy (vdWE) is of great interest due to its extensive applications in the synthesis of ultrathin two-dimensional (2D) layered materials. However, vdWE of nonlayered functional materials is still not very well documented. Here, although tellurium has a strong tendency to grow into one-dimensional nanoarchitecture due to its chain-like structure, we successfully realize 2D hexagonal tellurium nanoplates on flexible mica sheets via vdWE. Chemically inert mica surface is found to be crucial for the lateral growth of hexagonal tellurium nanoplates since it (1) facilitates the migration of tellurium adatoms along mica surface and (2) allows a large lattice mismatch. Furthermore, 2D tellurium hexagonal nanoplates-based photodetectors are in situ fabricated on flexible mica sheets. Efficient photoresponse is obtained even after bending the device for 100 times, indicating 2D tellurium hexagonal nanoplates-based photodetectors on mica sheets have a great application potential in flexible and wearable optoelectronic devices. We believe the fundamental understanding of vdWE effect on the growth of 2D tellurium hexagonal nanoplate can pave the way toward leveraging vdWE as a useful channel to realize the 2D geometry of other nonlayered materials.

Controllable growth of shaped graphene domains by atmospheric pressure chemical vapour deposition

NASA Astrophysics Data System (ADS)

Fan, Lili; Li, Zhen; Li, Xiao; Wang, Kunlin; Zhong, Minlin; Wei, Jinquan; Wu, Dehai; Zhu, Hongwei

2011-12-01

Graphene domains in different shapes have been grown on copper substrates via atmospheric pressure chemical vapour deposition by controlling the growth process parameters. Under stabilized conditions, graphene domains tend to be six-fold symmetric hexagons under low flow rate methane with some domains in an irregular hexagonal shape. After further varying the growth duration, methane flow rate, and temperature, graphene domains have developed shapes from hexagon to shovel and dendrite. Two connecting modes, through overlap and merging of adjacent graphene domains, are proposed.Graphene domains in different shapes have been grown on copper substrates via atmospheric pressure chemical vapour deposition by controlling the growth process parameters. Under stabilized conditions, graphene domains tend to be six-fold symmetric hexagons under low flow rate methane with some domains in an irregular hexagonal shape. After further varying the growth duration, methane flow rate, and temperature, graphene domains have developed shapes from hexagon to shovel and dendrite. Two connecting modes, through overlap and merging of adjacent graphene domains, are proposed. Electronic supplementary information (ESI) available: Schematics of CVD setups for graphene growth, Raman spectra and SEM images. See DOI: 10.1039/c1nr11480h

Grid cell hexagonal patterns formed by fast self-organized learning within entorhinal cortex.

PubMed

Mhatre, Himanshu; Gorchetchnikov, Anatoli; Grossberg, Stephen

2012-02-01

Grid cells in the dorsal segment of the medial entorhinal cortex (dMEC) show remarkable hexagonal activity patterns, at multiple spatial scales, during spatial navigation. It has previously been shown how a self-organizing map can convert firing patterns across entorhinal grid cells into hippocampal place cells that are capable of representing much larger spatial scales. Can grid cell firing fields also arise during navigation through learning within a self-organizing map? This article describes a simple and general mathematical property of the trigonometry of spatial navigation which favors hexagonal patterns. The article also develops a neural model that can learn to exploit this trigonometric relationship. This GRIDSmap self-organizing map model converts path integration signals into hexagonal grid cell patterns of multiple scales. GRIDSmap creates only grid cell firing patterns with the observed hexagonal structure, predicts how these hexagonal patterns can be learned from experience, and can process biologically plausible neural input and output signals during navigation. These results support an emerging unified computational framework based on a hierarchy of self-organizing maps for explaining how entorhinal-hippocampal interactions support spatial navigation. Copyright © 2010 Wiley Periodicals, Inc.

The 1.17 Day Orbit of the Double-degenerate (DA+DQ) NLTT 16249

NASA Astrophysics Data System (ADS)

Vennes, S.; Kawka, A.; O'Toole, S. J.; Thorstensen, J. R.

2012-09-01

New spectroscopic observations show that the double-degenerate system NLTT 16249 is in a close orbit (a = 5.6 ± 0.3 R ⊙) with a period of 1.17 days. The total mass of the system is estimated between 1.47 and 2.04 M ⊙ but it is not expected to merge within a Hubble timescale (t merge ≈ 1011 yr). Vennes & Kawka originally identified the system because of the peculiar composite hydrogen (DA class) and molecular (C2-DQ class and CN) spectra and the new observations establish this system as the first DA plus DQ close double degenerate. Also, the DQ component was the first of its class to show nitrogen dredged up from the core in its atmosphere. The star may be viewed as the first known DQ descendant of the born-again PG1159 stars. Alternatively, the presence of nitrogen may be the result of past interactions and truncated evolution in a close binary system. Based on observations made with ESO telescopes at the La Silla Paranal Observatory under program ID 86.D-0562.

Pancake π–π Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Yong-Hui; Sumpter, Bobby G.; Du, Shiyu

Phenalenyl is an important neutral pi-radical due to its capability to form unconventional pancake pi-pi bonding interactions, whereas its analogues with graphitic boron (B) or nitrogen (N)-doping have been regarded as closed-shell systems and therefore received much less attention. By using high-level quantum chemistry calculations, we also show that the B- and N-doped closed-shell phenalenyls unexpectedly form open-shell singlet pi-dimers with diradicaloid character featuring 2e/all-sites double pi-pi bonding. Moreover, by proper substitutions, the doped phenalenyl derivatives can be made open-shell species that form closed shell singlet pi-dimers bound by stronger 4e/all-sites double pi-pi bonding. Moreover, covalent pi-pi bonding overlap ismore » distributed on all of the atomic sites giving robust and genuine pancake-shaped pi-dimers which, depending on the number of electrons available in the bonding interactions, are equally or more stable than the pi-dimers of the pristine phenalenyl.« less

Pancake π–π Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls

DOE PAGES

Tian, Yong-Hui; Sumpter, Bobby G.; Du, Shiyu; ...

2015-06-03

Phenalenyl is an important neutral pi-radical due to its capability to form unconventional pancake pi-pi bonding interactions, whereas its analogues with graphitic boron (B) or nitrogen (N)-doping have been regarded as closed-shell systems and therefore received much less attention. By using high-level quantum chemistry calculations, we also show that the B- and N-doped closed-shell phenalenyls unexpectedly form open-shell singlet pi-dimers with diradicaloid character featuring 2e/all-sites double pi-pi bonding. Moreover, by proper substitutions, the doped phenalenyl derivatives can be made open-shell species that form closed shell singlet pi-dimers bound by stronger 4e/all-sites double pi-pi bonding. Moreover, covalent pi-pi bonding overlap ismore » distributed on all of the atomic sites giving robust and genuine pancake-shaped pi-dimers which, depending on the number of electrons available in the bonding interactions, are equally or more stable than the pi-dimers of the pristine phenalenyl.« less

40 CFR 264.1056 - Standards: Open-ended valves or lines.

Code of Federal Regulations, 2010 CFR

2010-07-01

... hazardous waste stream end is closed before the second valve is closed. (c) When a double block and bleed system is being used, the bleed valve or line may remain open during operations that require venting the...

Applying the Power of Reticular Chemistry to Finding the Missing alb-MOF Platform Based on the (6,12)-Coordinated Edge-Transitive Net.

PubMed

Chen, Zhijie; Weseliński, Łukasz J; Adil, Karim; Belmabkhout, Youssef; Shkurenko, Aleksander; Jiang, Hao; Bhatt, Prashant M; Guillerm, Vincent; Dauzon, Emilie; Xue, Dong-Xu; O'Keeffe, Michael; Eddaoudi, Mohamed

2017-03-01

Highly connected and edge-transitive nets are of prime importance in crystal chemistry and are regarded as ideal blueprints for the rational design and construction of metal-organic frameworks (MOFs). We report the design and synthesis of highly connected MOFs based on reticulation of the sole two edge-transitive nets with a vertex figure as double six-membered-ring (d6R) building unit, namely the (4,12)-coordinated shp net (square and hexagonal-prism) and the (6,12)-coordinated alb net (aluminum diboride, hexagonal-prism and trigonal-prism). Decidedly, the combination of our recently isolated 12-connected (12-c) rare-earth (RE) nonanuclear [RE 9 (μ 3 -OH) 12 (μ 3 -O) 2 (O 2 C-) 12 ] carboxylate-based cluster, points of extension matching the 12 vertices of hexagonal-prism d6R, with 4-connected (4-c) square porphyrinic tetracarboxylate ligand led to the formation of the targeted RE-shp-MOF. This is the first time that RE-MOFs based on 12-c molecular building blocks (MBBs), d6R building units, have been deliberately targeted and successfully isolated, paving the way for the long-awaited (6,12)-c MOF with alb topology. Indeed, combination of a custom-designed hexacarboxylate ligand with RE salts led to the formation of the first related alb-MOF, RE-alb-MOF. Intuitively, we successfully transplanted the alb topology to another chemical system and constructed the first indium-based alb-MOF, In-alb-MOF, by employing trinuclear [In 3 (μ 3 -O)(O 2 C-) 6 ] as the requisite 6-connected trigonal-prism and purposely made a dodecacarboxylate ligand as a compatible 12-c MBB. Prominently, the dodecacarboxylate ligand was employed to transplant shp topology into copper-based MOFs by employing the copper paddlewheel [Cu 2 (O 2 C-) 4 ] as the complementary square building unit, affording the first Cu-shp-MOF. We revealed that highly connected edge-transitive nets such shp and alb are ideal for topological transplantation and deliberate construction of related MOFs based on minimal edge-transitive nets.

Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface

PubMed Central

Jany, B. R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K. H. W.; Janas, A.; Szajna, K.; Verbeeck, J.; Van Aert, S.; Van Tendeloo, G.; Krok, F.

2017-01-01

Nano-sized gold has become an important material in various fields of science and technology, where control over the size and crystallography is desired to tailor the functionality. Gold crystallizes in the face-centered cubic (fcc) phase, and its hexagonal closed packed (hcp) structure is a very unusual and rare phase. Stable Au hcp phase has been reported to form in nanoparticles at the tips of some Ge nanowires. It has also recently been synthesized in the form of thin graphene-supported sheets which are unstable under electron beam irradiation. Here, we show that stable hcp Au 3D nanostructures with well-defined crystallographic orientation and size can be systematically created in a process of thermally induced self-assembly of thin Au layer on Ge(001) monocrystal. The Au hcp crystallite is present in each Au nanostructure and has been characterized by different electron microscopy techniques. We report that a careful heat treatment above the eutectic melting temperature and a controlled cooling is required to form the hcp phase of Au on a Ge single crystal. This new method gives scientific prospects to obtain stable Au hcp phase for future applications in a rather simple manner as well as redefine the phase diagram of Gold with Germanium. PMID:28195226

Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface

NASA Astrophysics Data System (ADS)

Jany, B. R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K. H. W.; Janas, A.; Szajna, K.; Verbeeck, J.; van Aert, S.; van Tendeloo, G.; Krok, F.

2017-02-01

Nano-sized gold has become an important material in various fields of science and technology, where control over the size and crystallography is desired to tailor the functionality. Gold crystallizes in the face-centered cubic (fcc) phase, and its hexagonal closed packed (hcp) structure is a very unusual and rare phase. Stable Au hcp phase has been reported to form in nanoparticles at the tips of some Ge nanowires. It has also recently been synthesized in the form of thin graphene-supported sheets which are unstable under electron beam irradiation. Here, we show that stable hcp Au 3D nanostructures with well-defined crystallographic orientation and size can be systematically created in a process of thermally induced self-assembly of thin Au layer on Ge(001) monocrystal. The Au hcp crystallite is present in each Au nanostructure and has been characterized by different electron microscopy techniques. We report that a careful heat treatment above the eutectic melting temperature and a controlled cooling is required to form the hcp phase of Au on a Ge single crystal. This new method gives scientific prospects to obtain stable Au hcp phase for future applications in a rather simple manner as well as redefine the phase diagram of Gold with Germanium.

Strain field of the monovacancy in silicene: First-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Rui, E-mail: rli-lynu@163.com; Liu, Zhongli; Ma, Wenqiang

The in-plane strain fields of single-vacancy silicene with different monovacancy (MV) concentrations, as well as the corresponding electronic band structures, are investigated by using the first-principle calculations. Firstly the self-healing MV is found to be the most stable ground structure in silicene, which is different from the other 2D hexagonal honeycomb materials, e.g. graphene, h-BN. In the isolated MV center, the bonds along the pentagons are compressed, creating a compress field, and those close to the distorted hexagons are stretched, creating a stretch field. As the MV concentration increasing, the interacted compress field tends to corrugate the defected silicene, whilemore » the interacted stretch field impacts little on the low-buckled structure. Especially, the corrugation presents in those supercells with small MV concentration, just as the (4, 5), (4, 6), (4, 7), (4, 8) supercells. The corrugations approach zero at both low and high MV concentrations, and the (4, 6) supercell with a MV concentration of about 0.021, has a peak value of 3.23Å. The electronic calculations show that the linear dispersion at Γ point in pristine silicene is broken by the lower lattice symmetry of the self-healing MV reconstruction, which translates it into metal as well.« less

Delineation of First-Order Elastic Property Closures for Hexagonal Metals Using Fast Fourier Transforms

PubMed Central

Landry, Nicholas W.; Knezevic, Marko

2015-01-01

Property closures are envelopes representing the complete set of theoretically feasible macroscopic property combinations for a given material system. In this paper, we present a computational procedure based on fast Fourier transforms (FFTs) for delineation of elastic property closures for hexagonal close packed (HCP) metals. The procedure consists of building a database of non-zero Fourier transforms for each component of the elastic stiffness tensor, calculating the Fourier transforms of orientation distribution functions (ODFs), and calculating the ODF-to-elastic property bounds in the Fourier space. In earlier studies, HCP closures were computed using the generalized spherical harmonics (GSH) representation and an assumption of orthotropic sample symmetry; here, the FFT approach allowed us to successfully calculate the closures for a range of HCP metals without invoking any sample symmetry assumption. The methodology presented here facilitates for the first time computation of property closures involving normal-shear coupling stiffness coefficients. We found that the representation of these property linkages using FFTs need more terms compared to GSH representations. However, the use of FFT representations reduces the computational time involved in producing the property closures due to the use of fast FFT algorithms. Moreover, FFT algorithms are readily available as opposed to GSH codes. PMID:28793566

Micron-scale pattern formation in prestressed polygonal films

NASA Astrophysics Data System (ADS)

Annabattula, R. K.; Onck, P. R.

2011-02-01

In this paper we explore the spontaneous formation of micropatterns in thin prestressed polygonal films using finite element simulations. We study films with different size, thickness, and shape, including square, rectangular, pentagonal, and hexagonal films. Patterns form when the films release the internal eigenstrain by buckling-up, after which the films bond-back to the substrate. After an initial symmetric evolution of the buckling profile, the symmetry of the deflection pattern breaks when the wavelength of wriggles near the film edges decreases. During bond back the deflection morphology converges to a fourfold, fivefold, and sixfold ridging pattern for the square, pentagonal and hexagonal films, respectively, showing a close resemblance with experimental film systems of similar size and shape. Rectangular films of large length to width ratio go through a transition in buckling shapes from the initial Euler mode, through the varicose mode into the antisymmetric telephone-cord mode. For all the film shapes, the ratio of the film height to the effective film width scales with the square root of eigenstrain and is independent of thickness. The bond-back mechanism determines the final wrinkle morphology and is governed by the eigenstrain value at the end of the buckling-up stage and the dimensionless parameter (Γ /EWeq)(Weq/t)3, relating the interface energy to the strain energy in the film.

Design of the Cross Section Shape of AN Aluminum Crash Box for Crashworthiness Enhancement of a CAR

NASA Astrophysics Data System (ADS)

Kim, S. B.; Huh, H.; Lee, G. H.; Yoo, J. S.; Lee, M. Y.

This paper deals with the crashworthiness of an aluminum crash box for an auto-body with the various shapes of cross section such as a rectangle, a hexagon and an octagon. First, crash boxes with various cross sections were tested with numerical simulation to obtain the energy absorption capacity and the mean load. In case of the simple axial crush, the octagon shape shows higher mean load and energy absorption than the other two shapes. Secondly, the crash boxes were assembled to a simplified auto-body model for the overall crashworthiness. The model consists of a bumper, crash boxes, front side members and a sub-frame representing the behavior of a full car at the low speed impact. The analysis result shows that the rectangular cross section shows the best performance as a crash box which deforms prior to the front side member. The hexagonal and octagonal cross sections undergo torsion and local buckling as the width of cross section decreases while the rectangular cross section does not. The simulation result of the rectangular crash box was verified with the experimental result. The simulation result shows close tendency in the deformed shape and the load-displacement curve to the experimental result.

Compression parameters of hexagonal boron nitride on direct compression mixture of microcrystalline cellulose and modified starch.

PubMed

Halaçoğlu, Mekin Doğa; Uğurlu, Timuçin

2015-01-01

The objective of this study was to investigate the effects of conventional lubricants including a new candidate lubricant "hexagonal boron nitride (HBN)" on direct compression powders. Lubricants such as magnesium stearate (MGST), glyceryl behenate, stearic acid, talc and polyethylene glycol6000 were studied and tablets were manufactured on a single station instrumented tablet press. This study comprised the continuation of our previous one, so mixture of microcrystalline cellulose and modified starch was used as a master formula to evaluate effects of lubricants on pharmaceutical excipients that undergo complete plastic deformation without any fragmentation under compression pressure. Bulk and tapped densities, and Carr's index parameters were calculated for powders. Tensile strength, cohesion index, lower punch ejection force and lubricant effectiveness values were investigated for tablets. The deformation mechanisms of tablets were studied during compression from the Heckel plots with or without lubricant. MGST was found to be the most effective lubricant and HBN was found very close to it. HBN did not show a significant negative effect on the crushing strength and disintegration time of the tablets when we compared with MGST. Based on the Heckel plots at the level of 1%, formulation prepared with HBN showed the most pronounced plastic character.

Cloud-property retrieval using merged HIRS and AVHRR data

NASA Technical Reports Server (NTRS)

Baum, Bryan A.; Wielicki, Bruce A.; Minnis, Patrick; Parker, Lindsay

1992-01-01

A technique is developed that uses a multispectral, multiresolution method to improve the overall retrieval of mid- to high-level cloud properties by combining HIRS sounding channel data with higher spatial resolution AVHRR radiometric data collocated with the HIRS footprint. Cirrus cloud radiative and physical properties are determined using satellite data, surface-based measurements provided by rawinsondes and lidar, and aircraft-based lidar data collected during the First International Satellite Cloud Climatology Program Regional Experiment in Wisconsin during the months of October and November 1986. HIRS cloud-height retrievals are compared to ground-based lidar and aircraft lidar when possible. Retrieved cloud heights are found to have close agreement with lidar for thin cloud, but are higher than lidar for optically thick cloud. The results of the reflectance-emittance relationships derived are compared to theoretical scattering model results for both water-droplet spheres and randomly oriented hexagonal ice crystals. It is found that the assumption of 10-micron water droplets is inadequate to describe the reflectance-emittance relationship for the ice clouds seen here. Use of this assumption would lead to lower cloud heights using the ISCCP approach. The theoretical results show that use of hexagonal ice crystal phase functions could lead to much improved results for cloud retrieval algorithms using a bispectral approach.

Hexagonal Boron Nitride: A Promising Substrate for Graphene with High Heat Dissipation

NASA Astrophysics Data System (ADS)

Zhang, Zhongwei; Hu, Shiqian; Chen, Jie; Li, Baowen

Supported graphene on standard SiO2 substrate exhibits unsatisfactory heat dissipation performance that is far inferior to the ultrahigh thermal conductivity of suspended case. A suitable substrate for enhancing the thermal transport in supported graphene is highly desirable. By using molecular dynamics simulations, we have studied thermal conductivity of sing-layer graphene (SLG) supported on bulk hexagonal boron nitride (h-BN) substrate. Notable length dependence and high thermal conductivity are observed in h-BN supported SLG, suggesting thermal transport properties are close to that in suspended SLG. At room temperature, thermal conductivity of h-BN supported SLG is as high as 1347.3+/-20.5 W/mK, which is about 77% of suspended case and more than twice of SiO2 supported SLG. Furthermore, the h-BN substrate gives rise to a regular and weak stress distribution in graphene, which results in less suppressed phonon relaxation time and phonon mean free path. We also find stacking and rotation have significant impacts on structure dynamics and thermal conductivity of h-BN supported graphene. Our study provides valuable insights towards the design of realistic supported graphene devices with high performance heat dissipation. Acknowledges the supports from the National Natural Science Foundation of China (Grant No. 51506153 and No. 11334007) and the National Youth 1000 Talents Program in China.

Study of the highly ordered TiO2 nanotubes physical properties prepared with two-step anodization

NASA Astrophysics Data System (ADS)

Pishkar, Negin; Ghoranneviss, Mahmood; Ghorannevis, Zohreh; Akbari, Hossein

2018-06-01

Highly ordered hexagonal closely packed titanium dioxide nanotubes (TiO2 NTs) were successfully grown by a two-step anodization process. The TiO2 NTs were synthesized by electrochemical anodization of titanium foils in an ethylene glycol based electrolyte solution containing 0.3 wt% NH4F and 2 vol% deionized (DI) water at constant potential (50 V) for 1 h at room temperature. Physical properties of the TiO2 NTs, which were prepared via one and two-step anodization, were investigated. Atomic Force Microscopy (AFM) analysis revealed that anodization and subsequently peeled off the TiO2 NTs caused to the periodic pattern on the Ti surface. In order To study the nanotubes morphology, Field Emission Scanning Electron Microscopy (FESEM) was used, which was revealed that the two-step anodization resulted highly ordered hexagonal TiO2 NTs. Crystal structures of the TiO2 NTs were mainly anatase, determined by X-ray diffraction analysis. Optical studies were performed by Diffuse Reflection Spectra (DRS) and Photoluminescence (PL) analysis showed that the band gap of TiO2 NTs prepared via two-step anodization was lower than the band gap of samples prepared by one-step anodization process.

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene.

PubMed

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib; Lee, Mi Jung; Jia, Quanxi; Park, Minwoo; Lee, Hoonkyung; Park, Bae Ho

2015-03-24

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO2/Si substrates using transverse shear microscope. We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Shao-Gang; Liao, Ji-Hai; Zhao, Yu-Jun

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30–40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30–51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distributionmore » of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.« less

Optimal determination of the elastic constants of composite materials from ultrasonic wave-speed measurements

NASA Astrophysics Data System (ADS)

Castagnède, Bernard; Jenkins, James T.; Sachse, Wolfgang; Baste, Stéphane

1990-03-01

A method is described to optimally determine the elastic constants of anisotropic solids from wave-speeds measurements in arbitrary nonprincipal planes. For such a problem, the characteristic equation is a degree-three polynomial which generally does not factorize. By developing and rearranging this polynomial, a nonlinear system of equations is obtained. The elastic constants are then recovered by minimizing a functional derived from this overdetermined system of equations. Calculations of the functional are given for two specific cases, i.e., the orthorhombic and the hexagonal symmetries. Some numerical results showing the efficiency of the algorithm are presented. A numerical method is also described for the recovery of the orientation of the principal acoustical axes. This problem is solved through a double-iterative numerical scheme. Numerical as well as experimental results are presented for a unidirectional composite material.

STIR: Novel Electronic States by Gating Strongly Correlated Materials

DTIC Science & Technology

2016-03-01

plan built on my group’s recent demonstration of electrolyte gating in Strontium Titanate, using an atomically thin hexagonal Boron Nitride barrier to...demonstration of electrolyte gating in Strontium Titanate, using an atomically thin hexagonal Boron Nitride barrier to prevent disorder and chemical...techniques and learned to apply thin hexagonal Boron Nitride to single crystals of materials expected to show some of the most exciting correlated

Photoionization of Ne8+

NASA Astrophysics Data System (ADS)

Pindzola, M. S.; Abdel-Naby, Sh. A.; Robicheaux, F.; Colgan, J.

2014-05-01

Single and double photoionization cross sections for Ne8+ are calculated using a non-perturbative fully relativistic time-dependent close-coupling method. A Bessel function expansion is used to include both dipole and quadrupole effects in the radiation field interaction and the repulsive interaction between electrons includes both the Coulomb and Gaunt interactions. The fully correlated ground state of Ne8+ is obtained by solving a time-independent inhomogeneous set of close-coupled equations. Propagation of the time-dependent close-coupled equations yields single and double photoionization cross sections for Ne8+ at energies easily accessible at advanced free electron laser facilities. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Neutron-Impact Ionization of H and He

NASA Astrophysics Data System (ADS)

Lee, T.-G.; Ciappina, M. F.; Robicheaux, F.; Pindzola, M. S.

2014-05-01

Perturbative distorted-wave and non-perturbative close-coupling methods are used to study neutron-impact ionization of H and He. For single ionization of H, we find excellent agreement between the distorted-wave and close-coupling results at all incident energies. For double ionization of He, we find poor agreement between the distorted-wave and close-coupling results, except at the highest incident energies. We present the ratio of double to single ionization for He as a guide to experimental checks of theory at low energies and experimental confirmation of the rapid rise of the ratio at high energies. This work was supported in part by grants from NSF and US DoE. Computational work was carried out at NERSC in Oakland, California, NICS in Knoxville, Tennessee, and OLCF in Oak Ridge, Tennessee.

Guided genome halving: hardness, heuristics and the history of the Hemiascomycetes.

PubMed

Zheng, Chunfang; Zhu, Qian; Adam, Zaky; Sankoff, David

2008-07-01

Some present day species have incurred a whole genome doubling event in their evolutionary history, and this is reflected today in patterns of duplicated segments scattered throughout their chromosomes. These duplications may be used as data to 'halve' the genome, i.e. to reconstruct the ancestral genome at the moment of doubling, but the solution is often highly nonunique. To resolve this problem, we take account of outgroups, external reference genomes, to guide and narrow down the search. We improve on a previous, computationally costly, 'brute force' method by adapting the genome halving algorithm of El-Mabrouk and Sankoff so that it rapidly and accurately constructs an ancestor close the outgroups, prior to a local optimization heuristic. We apply this to reconstruct the predoubling ancestor of Saccharomyces cerevisiae and Candida glabrata, guided by the genomes of three other yeasts that diverged before the genome doubling event. We analyze the results in terms (1) of the minimum evolution criterion, (2) how close the genome halving result is to the final (local) minimum and (3) how close the final result is to an ancestor manually constructed by an expert with access to additional information. We also visualize the set of reconstructed ancestors using classic multidimensional scaling to see what aspects of the two doubled and three unduplicated genomes influence the differences among the reconstructions. The experimental software is available on request.

Anomalous fast dynamics of adsorbate overlayers near an incommensurate structural transition.

PubMed

Granato, Enzo; Ying, S C; Elder, K R; Ala-Nissila, T

2013-09-20

We investigate the dynamics of a compressively strained adsorbed layer on a periodic substrate via a simple two-dimensional model that admits striped and hexagonal incommensurate phases. We show that the mass transport is superfast near the striped-hexagonal phase boundary and in the hexagonal phase. For an initial step profile separating a bare substrate region (or "hole") from the rest of a striped incommensurate phase, the superfast domain wall dynamics leads to a bifurcation of the initial step profile into two interfaces or profiles propagating in opposite directions with a hexagonal phase in between. This yields a theoretical understanding of the recent experiments for the Pb/Si(111) system.

Experimental static aerodynamics of a regular hexagonal prism in a low density hypervelocity flow

NASA Technical Reports Server (NTRS)

Guy, R. W.; Mueller, J. N.; Lee, L. P.

1972-01-01

A regular hexagonal prism, having a fineness ratio of 1.67, has been tested in a wind tunnel to determine its static aerodynamic characteristics in a low-density hypervelocity flow. The prism tested was a 1/4-scale model of the graphite heat shield which houses the radioactive fuel for the Viking spacecraft auxiliary power supply. The basic hexagonal prism was also modified to simulate a prism on which ablation of one of the six side flats had occurred. This modified hexagonal prism was tested to determine the effects on the aerodynamic characteristics of a shape change caused by ablation during a possible side-on stable reentry.

Effect of hexagonal hillock on luminescence characteristic of multiple quantum wells structure

NASA Astrophysics Data System (ADS)

Du, Jinjuan; Xu, Shengrui; Li, Peixian; Zhang, Jincheng; Zhao, Ying; Peng, Ruoshi; Fan, Xiaomeng; Hao, Yue

2018-04-01

GaN based ultraviolet multiple quantum well structures grown on a c-plane sapphire substrate by metal organic chemical deposition showed a microstructure with a large amount of huge hexagonal hillocks. The polarity of the sample is confirmed by etching with sodium hydroxide solution. The luminous intensity distribution of a typical hexagonal hillock was investigated by the phototluminescent mapping and the luminous intensity at hillock top regions was found to be 15 times higher than that of the regions around hillocks. The reduction of dislocations, the decreasing of the quantum confirmed stack effect caused by semipolar plane and the inclination of the sidewalls of the hexagonal hillock were responsible for the enhancement of luminous intensity.

Variability of Young’s modulus and Poisson’s ratio of hexagonal crystals

NASA Astrophysics Data System (ADS)

Komarova, M. A.; Gorodtsov, V. A.; Lisovenko, D. S.

2018-04-01

In this paper, the variability of elastic characteristics (Young’s modulus and Poisson’s ratio) of hexagonal crystals has been studied. Analytic expressions for Young’s modulus and Poisson’s ratio are obtained. Stationary values for these elastic characteristics are found. Young’s modulus has three stationary values, and Poisson’s ratio has eight stationary values. Numerical analysis of these elastic characteristics for hexagonal crystals is given based on the experimental data from the Landolt-Börnstein handbook. Global extrema of Young’s modulus and Poisson’s ratio for hexagonal crystals are found. Crystals are found in which the maximum values exceeds the upper limit for isotropic materials.

Structure of Li5AlS4 and comparison with other lithium-containing metal sulfides

NASA Astrophysics Data System (ADS)

Lim, Hanjin; Kim, Sung-Chul; Kim, Jaegyeom; Kim, Young-Il; Kim, Seung-Joo

2018-01-01

Lithium aluminum sulfide (Li5AlS4) was synthesized by solid state reaction, and its crystal structure was characterized by ab initio structure determination on the basis of powder neutron diffraction (ND) data. Li5AlS4 was found to have monoclinic unit cell (space group, P21/m) with the lattice parameters: a = 6.8583(4) Å, b = 7.8369(4) Å, c = 6.2488(4) Å, and β = 90.333(4)°. This structure is built from a hexagonal close-packed (hcp) arrangement of sulfur atoms with a stacking sequence of …ABAB…. The hcp sulfide lattice consists of two different double-sulfide layers alternately stacked along the c-axis. Between the first pair of sulfur layers all the tetrahedral interstices (T+ and T- sites) are filled with lithium and aluminum atoms. All octahedral interstices between the second pair of sulfur layers are occupied by the remaining lithium atoms. The structure of Li5AlS4 is compared with those of various lithium-containing metal sulfides like Li2FeS2, NaLiMS2 (M = Zn, Cd), Li4GeS4, LiM‧S2 (M‧ = Al, Ga, In) and γ-Li3PS4. Each sulfide represents a specific distribution of lithium atoms in the lattice depending on how the octahedral and tetrahedral interstitial sites are filled. The low ionic conductivity of Li5AlS4 (9.7 × 10-9 S cm-1 at 323 K) relative to other sulfides may be due to the highly-ordered distribution of the lithium atoms in the layered structure and the lack of adjacent void spaces that can be used for lithium ion hopping.

Discovery of a hexagonal ultradense hydrous phase in (Fe,Al)OOH

NASA Astrophysics Data System (ADS)

Zhang, Li; Yuan, Hongsheng; Meng, Yue; Mao, Ho-kwang

2018-03-01

A deep lower-mantle (DLM) water reservoir depends on availability of hydrous minerals which can store and transport water into the DLM without dehydration. Recent discoveries found hydrous phases AlOOH (Z = 2) with a CaCl2-type structure and FeOOH (Z = 4) with a cubic pyrite-type structure stable under the high-pressure–temperature (P-T) conditions of the DLM. Our experiments at 107–136 GPa and 2,400 K have further demonstrated that (Fe,Al)OOH is stabilized in a hexagonal lattice. By combining powder X-ray-diffraction techniques with multigrain indexation, we are able to determine this hexagonal hydrous phase with a = 10.5803(6) Å and c = 2.5897(3) Å at 110 GPa. Hexagonal (Fe,Al)OOH can transform to the cubic pyrite structure at low T with the same density. The hexagonal phase can be formed when δ-AlOOH incorporates FeOOH produced by reaction between water and Fe, which may store a substantial quantity of water in the DLM.

Bi2Te3 thin hexagonal nanoplatelets: Synthesis and its characterization studies

NASA Astrophysics Data System (ADS)

Vinoth, S.; Balaganapathi, T.; KaniAmuthan, B.; Arun, T.; Muthuselvam, I. Panneer; Chou, Fang-Cheng; Thilakan, P.

2017-08-01

Solvothermal synthesis and optimization of pure Bismuth telluride (Bi2Te3) hexagonal nanoplatelets was carried out from Bismuth Oxide (Bi2O3) and Tellurium dioxide (TeO2). XRD measurements revealed a sensitive change in crystallization behaviour in correlation with variation in Te/Bi stoichiometry identified through the exchange in intensities between (10 10 ̅) and (110) peaks. Further, Energy Dispersive X-ray (EDAX) analysis revealed the variation in Te/Bi ratio with respect to autoclave temperature. Field emission scanning electron Microscope (FESEM) and the high resolution transmission electron Microscope (HRTEM) studies show the complete growth of hexagonal nanoplatelets at 200 °C. Confocal Micro-Raman measurements revealed the occurrence of symmetry breaking in the synthesized hexagonal nanoplatelets. The electrical conductivity and the activation energy were recorded as 6.01×10-3 S/m and 0.042 eV respectively. Highest maximum absolute value of Seebeck coefficient of -355 μV/K was obtained for the hexagonal nanoplatelets.

Design considerations for quasi-phase-matching in doubly resonant lithium niobate hexagonal micro-resonators

NASA Astrophysics Data System (ADS)

Sono, Tleyane J.; Riziotis, Christos; Mailis, Sakellaris; Eason, Robert W.

2017-09-01

Fabrication capabilities of high optical quality hexagonal superstructures by chemical etching of inverted ferroelectric domains in lithium niobate platform suggests a route for efficient implementation of compact hexagonal microcavities. Such nonlinear optical hexagonal micro-resonators are proposed as a platform for second harmonic generation (SHG) by the combined mechanisms of total internal reflection (TIR) and quasi-phase-matching (QPM). The proposed scheme for SHG via TIR-QPM in a hexagonal microcavity can improve the efficiency and also the compactness of SHG devices compared to traditional linear-type based devices. A simple theoretical model based on six-bounce trajectory and phase matching conditions was capable for obtaining the optimal cavity size. Furthermore numerical simulation results based on finite difference time domain beam propagation method analysis confirmed the solutions obtained by demonstrating resonant operation of the microcavity for the second harmonic wave produced by TIR-QPM. Design aspects, optimization issues and characteristics of the proposed nonlinear device are presented.

Surfactant-assisted growth and optical properties of ZnO hexagonal bilayer disk-like microstructures

NASA Astrophysics Data System (ADS)

Zhu, Q. P.; Shen, X. Y.; Wang, L. L.; Zhu, L. P.; Wang, L. J.; Liao, G. H.

2018-01-01

ZnO hexagonal bilayer disk-like microstructures are successfully fabricated using a simple solvothermal method assisted with surfactant. The structure and morphology were investigated by XRD, SEM, and EDS. XRD result indicated that the as-obtained samples were well-crystallized wurtzite hexagonal ZnO structure. SEM images showed that the ZnO hexagonal bilayer disk-like assembles consist of two uniform and smooth disks with an average edge length of 6 μm and thickness of ˜4 μm. UV-vis spectrum reveals that ZnO sampls show an appreciable red shift and the band gap energy of the obtained ZnO samples were about 3.15 eV. A very strong UV emission at the ultraviolet (UV) region was observed in the photoluminescence (PL) spectrum of the as-prepared ZnO samples tested at room-temperature. A possible growth process of the ZnO hexagonal bilayer disk-like microstructures was schematically illustrated.

Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?

PubMed

Kang, Seoung-Hun; Kim, Gunn; Kwon, Young-Kyun

2015-02-21

Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of carbon nanotubes, compared with the use of conventional substrates such as SiO2. We further show that even the hexagonal boron nitride with some defects can show better performance as a substrate. Our calculations, on the other hand, also suggest that some defective boron nitride layers with a monovacancy and a nickel impurity could bring about poor device behavior since the imperfections impair electrical conductivity due to residual scattering under an applied electric field.

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Si, M. S.; Gao, Daqiang, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn; Yang, Dezheng

2014-05-28

Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets, which possess only s and p electrons in comparison with normal ferromagnets based on localized d or f electrons, is a current challenge. In this work, we report an experimental finding that the ferromagnetic coupling is an intrinsic property of hexagonal boron nitride nanosheets, which has never been reported before. Moreover, we further confirm it from ab initio calculations. We show that the measured ferromagnetism should be attributed to the localized π states at edges, where the electron-electron interaction plays the role in this ferromagnetic ordering. More importantly, we demonstratemore » such edge-induced ferromagnetism causes a high Curie temperature well above room temperature. Our systematical work, including experimental measurements and theoretical confirmation, proves that such unusual room temperature ferromagnetism in hexagonal boron nitride nanosheets is edge-dependent, similar to widely reported graphene-based materials. It is believed that this work will open new perspectives for hexagonal boron nitride spintronic devices.« less

Algebraic signal processing theory: 2-D spatial hexagonal lattice.

PubMed

Pünschel, Markus; Rötteler, Martin

2007-06-01

We develop the framework for signal processing on a spatial, or undirected, 2-D hexagonal lattice for both an infinite and a finite array of signal samples. This framework includes the proper notions of z-transform, boundary conditions, filtering or convolution, spectrum, frequency response, and Fourier transform. In the finite case, the Fourier transform is called discrete triangle transform. Like the hexagonal lattice, this transform is nonseparable. The derivation of the framework makes it a natural extension of the algebraic signal processing theory that we recently introduced. Namely, we construct the proper signal models, given by polynomial algebras, bottom-up from a suitable definition of hexagonal space shifts using a procedure provided by the algebraic theory. These signal models, in turn, then provide all the basic signal processing concepts. The framework developed in this paper is related to Mersereau's early work on hexagonal lattices in the same way as the discrete cosine and sine transforms are related to the discrete Fourier transform-a fact that will be made rigorous in this paper.

Interlayer orientation-dependent light absorption and emission in monolayer semiconductor stacks

PubMed Central

Heo, Hoseok; Sung, Ji Ho; Cha, Soonyoung; Jang, Bo-Gyu; Kim, Joo-Youn; Jin, Gangtae; Lee, Donghun; Ahn, Ji-Hoon; Lee, Myoung-Jae; Shim, Ji Hoon; Choi, Hyunyong; Jo, Moon-Ho

2015-01-01

Two-dimensional stacks of dissimilar hexagonal monolayers exhibit unusual electronic, photonic and photovoltaic responses that arise from substantial interlayer excitations. Interband excitation phenomena in individual hexagonal monolayer occur in states at band edges (valleys) in the hexagonal momentum space; therefore, low-energy interlayer excitation in the hexagonal monolayer stacks can be directed by the two-dimensional rotational degree of each monolayer crystal. However, this rotation-dependent excitation is largely unknown, due to lack in control over the relative monolayer rotations, thereby leading to momentum-mismatched interlayer excitations. Here, we report that light absorption and emission in MoS2/WS2 monolayer stacks can be tunable from indirect- to direct-gap transitions in both spectral and dynamic characteristics, when the constituent monolayer crystals are coherently stacked without in-plane rotation misfit. Our study suggests that the interlayer rotational attributes determine tunable interlayer excitation as a new set of basis for investigating optical phenomena in a two-dimensional hexagonal monolayer system. PMID:26099952

IMPROVED TYPE OF FUEL ELEMENT

DOEpatents

Monson, H.O.

1961-01-24

A radiator-type fuel block assembly is described. It has a hexagonal body of neutron fissionable material having a plurality of longitudinal equal- spaced coolant channels therein aligned in rows parallel to each face of the hexagonal body. Each of these coolant channels is hexagonally shaped with the corners rounded and enlarged and the assembly has a maximum temperature isothermal line around each channel which is approximately straight and equidistant between adjacent channels.

Adiabatic demagnetization of the antiferromagnetic spin-1/2 Heisenberg hexagonal cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deb, Moumita, E-mail: moumitadeb44@gmail.com; Ghosh, Asim Kumar, E-mail: asimkumar96@yahoo.com

2016-05-23

Exact analytic expressions of eigenvalues of the antiferromagnetic spin-1/2 Heisenberg hexagon in the presence of uniform magnetic field have been obtained. Magnetization process, nature of isentrops and properties of magneto caloric effect in terms of adiabatic demagnetization have been investigated. Theoretical results have been used to study the magneto caloric effect of the spin-1/2 Heisenberg hexagonal compound Cu{sub 3}WO{sub 6}.

Selective MBE growth of hexagonal networks of trapezoidal and triangular GaAs nanowires on patterned (1 1 1)B substrates

NASA Astrophysics Data System (ADS)

Tamai, Isao; Hasegawa, Hideki

2007-04-01

As a combination of novel hardware architecture and novel system architecture for future ultrahigh-density III-V nanodevice LSIs, the authors' group has recently proposed a hexagonal binary decision diagram (BDD) quantum circuit approach where gate-controlled path switching BDD node devices for a single or few electrons are laid out on a hexagonal nanowire network to realize a logic function. In this paper, attempts are made to establish a method to grow highly dense hexagonal nanowire networks for future BDD circuits by selective molecular beam epitaxy (MBE) on (1 1 1)B substrates. The (1 1 1)B orientation is suitable for BDD architecture because of the basic three-fold symmetry of the BDD node device. The growth experiments showed complex evolution of the cross-sectional structures, and it was explained in terms of kinetics determining facet boundaries. Straight arrays of triangular nanowires with 60 nm base width as well as hexagonal arrays of trapezoidal nanowires with a node density of 7.5×10 6 cm -2 were successfully grown with the aid of computer simulation. The result shows feasibility of growing high-density hexagonal networks of GaAs nanowires with precise control of the shape and size.

Structural and chemical characterization of terbia thin films grown on hexagonally close packed metal substrates

NASA Astrophysics Data System (ADS)

Cartas, William

Rare earth oxides (REOs) exhibit favorable catalytic performance for a diverse set of chemical transformations, including both partial and complete oxidation reactions. I will discuss our efforts to develop thin film systems of terbia for model surface science investigations of a REO that is effectively reducible, and which is thus expected to promote complete oxidation chemistry of adsorbed species. The growth of terbia on Cu(111) is shown to produce a complex surface that exhibits multiple phases of the oxide as well as exposed substrate. Growing the film on Pt(111) results in more uniform, single phase, and closed film. We used low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) to characterize the structural properties of terbia thin films grown on Pt(111) in ultrahigh vacuum (UHV) using physical vapor deposition. We find that the REO grows as a high quality Tb2O 3(111) film, and adopts oxygen-deficient fluorite structures wherein the metal cations form a hexagonal lattice in registry with the Pt(111) substrate, while oxygen vacancies are randomly distributed within the film. The Tb 2O3(111) films are thermally stable when heated to 1000 K in UHV. LEED and STM show that a fraction of the Tb2O3 forms hexagonal islands when first deposited, and further depositions typically result in three dimensional growth of the film. The Tb2O3 (111) / Pt(111) system produces a coincidence structure, seen very clearly in LEED images. We have also found that Tb2O3(111) films can be oxidized in UHV by exposure to plasma-generated atomic oxygen beams. The oxidized films have an estimated TbO2 stoichiometry and decompose to Tb2O3 during heating, with O2 desorption starting at about 500 K. Terbia films oxidized at 90 K show a weakly bound state of oxygen that is likely chemisorbed. Temperature programmed reaction spectroscopy (TPRS) studies using methanol show that increased oxygen in the film does not modify the chemical selectivity of the film; however, the increased oxygen content does increase the activity of the film toward methanol dehydrogenation. We have found that when methanol is adsorbed onto the terbia-Pt(111) system, it reacts to form formaldehyde and water and reduces the surface. The development of high-quality terbia thin films on Pt(111) provides new opportunities to investigate oxidation chemistry on an REO that has distinct reduction and oxidation properties.

Effect of reductant and PVP on morphology and magnetic property of ultrafine Ni powders prepared via hydrothermal route

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jun, E-mail: j-zhang@126.com; Wang, Xiucai; Li, Lili

2013-10-15

Graphical abstract: The ultrafine Ni powders with the shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using different reductants. Their saturation magnetization, remanent magnetization and coercivity sequentially increase, and the coercivity of hexagonal sheet-like Ni powders increases by 25% compared with the Ni bulk counterpart. - Highlights: • The ultrafine Ni powders with various shapes of sphere, fish-bone, hexagonal sheet, etc. • Facile and one-step hydrothermal reduction using three reductants and PVP additive was developed. • Magnetic properties of the ultrafine Ni powders with different shapes were measured. • Compared with bulkmore » Ni material, coercivity of hexagonal sheet Ni increases by 25%. • The formation mechanism of the shapes was suggested. - Abstract: The ultrafine nickel particles with different shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using hydrazine hydrate, sodium hypophosphite and ethylene glycol as reductants, polyvinylpyrrolidone as structure-directing agent. It has been verified with the characterization of X-ray powder diffraction and transmission/scanning electronic microscopy that as-prepared products belong to face-centered cubic structure of nickel microcrystals with high purity and fine dispersity. The magnetic hysteresis loops measured at room temperature reveal that the values of saturation magnetization, remanent magnetization and coercivity rise sequentially from silknet, sphere to hexagonal sheet. In comparison with nickel bulk counterpart, the coercivity of the hexagonal sheet nickel powders increases by 25%.« less

Synthesis of Novel Extended Phases of Molecular Solids at High Pressures and Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, C; Evans, W; Cynn, H

2004-03-30

This study is for in-situ investigation of chemical bonding and molecular structure of low z-elements and simple molecular solids at high pressures and temperatures using 3rd-generation synchrotron x-ray diffraction. To understand the contribution of the empty d-electron orbital of Mg in relation to the formation of molecular solids like MgO, which is one of the important Earth lower mantle materials and MgB{sub 2}, which has recently been the focus of intense superconducting material research, we have performed double-sided laser heating experiments using a diamond anvil cell (DAC). Understanding the structural stability and the formation of the above Mg-compounds requires studyingmore » Mg itself as well as the relevant compounds. BL10XU at the Spring-8 was used to study phase stability and make accurate equation of state (EOS) determinations of Mg coupled with external heating and the double-sided laser heating technique. Monochromatic x-ray at 30 keV (0.4135 {angstrom}) was focused to about 40 {micro}m at the sample and the diffracted x-ray were recorded using a high-resolution image plate (3000 x 3000 pixels with a 0.1 mm resolution per pixel). EOS parameters for hcp and bcc Mg were determined by fitting to a Birch-Murnaghan equation. An isothermal compression of Mg at 300 K up to 100 GPa provides EOS parameters (B{sub 0}, B{sub 0}{prime}, and V{sub 0}) comparable for both hcp and bcc phases, which is similar to the cases for hcp and fcc phases measured in cobalt and xenon. Similar EOS parameters for both low and high pressure phases with a very small or no measurable volume discontinuity at the phase transition pressure suggests that the hcp-bcc structural transition of Mg may be driven by a stacking fault due to a shear instability as seen in xenon and cobalt. Compared to the recent estimation determined using a large volume press [1], our B{sub 0} is smaller by more than 10% suggesting that the difference may be due to non-hydrostatic conditions. The phase boundary of Mg up to 650 K was determined using external resistive heating in air. The results show a noticeable hysteresis during forward and backward transitions. The initial negative slope of the phase boundary agrees very well with the value predicted by theory[2]. Double-side laser heating at several pressures below 20 GPa with simultaneous in-situ x-ray diffraction indicates that hcp is the dominant stable phase and a double hexagonal close packed structure (dhcp) is not seen at high temperatures and high pressures, unlike the observations of recent studies of Mg using a large volume press, claiming dhcp below 20 GPa between 1350 and 1050 K. We suggest that the dhcp may appear as nonequilibrium phase induced by shear stress.« less

Stabilization and analytical tuning rule of double-loop control scheme for unstable dead-time process

NASA Astrophysics Data System (ADS)

Ugon, B.; Nandong, J.; Zang, Z.

2017-06-01

The presence of unstable dead-time systems in process plants often leads to a daunting challenge in the design of standard PID controllers, which are not only intended to provide close-loop stability but also to give good performance-robustness overall. In this paper, we conduct stability analysis on a double-loop control scheme based on the Routh-Hurwitz stability criteria. We propose to use this unstable double-loop control scheme which employs two P/PID controllers to control first-order or second-order unstable dead-time processes typically found in process industries. Based on the Routh-Hurwitz stability necessary and sufficient criteria, we establish several stability regions which enclose within them the P/PID parameter values that guarantee close-loop stability of the double-loop control scheme. A systematic tuning rule is developed for the purpose of obtaining the optimal P/PID parameter values within the established regions. The effectiveness of the proposed tuning rule is demonstrated using several numerical examples and the result are compared with some well-established tuning methods reported in the literature.

Synthesis and structural characterization of the Zintl phases Na{sub 3}Ca{sub 3}TrPn{sub 4}, Na{sub 3}Sr{sub 3}TrPn{sub 4}, and Na{sub 3}Eu{sub 3}TrPn{sub 4} (Tr=Al, Ga, In; Pn=P, As, Sb)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yi; Suen, Nian-Tzu; College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002

15 new quaternary Zintl phases have been synthesized by solid-state reactions from the respective elements, and their structures have been determined by single-crystal X-ray diffraction. Na{sub 3}E{sub 3}TrPn{sub 4} (E=Ca, Sr, Eu; Tr=Al, Ga, In; Pn=P, As, Sb) crystallize in the hexagonal crystal system with the non-centrosymmetric space group P6{sub 3}mc (No. 186). The structure represents a variant of the K{sub 6}HgS{sub 4} structure type (Pearson index hP22) and features [TrPn{sub 4}]{sup 9–} tetrahedral units, surrounded by Na{sup +} and Ca{sup 2+}, Sr{sup 2+}, Eu{sup 2+} cations. The nominal formula rationalization [Na{sup +}]{sub 3}[E{sup 2+}]{sub 3}[TrPn{sub 4}]{sup 9–} follows themore » octet rule, suggesting closed-shell configurations for all atoms and intrinsic semiconducting behavior. However, structure refinements for several members hint at disorder and mixing of cations that potentially counteract the optimal valence electron count. - Graphical abstract: The hexagonal, non-centrosymmetric structure of Na{sub 3}E{sub 3}TrPn{sub 4} (E=Ca, Sr, Eu; Tr=Al, Ga, In; Pn=P, As, Sb) features [TrPn{sub 4}]{sup 9–} tetrahedral units, surrounded by Na{sup +} and Ca{sup 2+}, Sr{sup 2+}, Eu{sup 2+} cations. - Highlights: • 15 quaternary phosphides, arsenides, and antimonides are synthesized and structurally characterized. • The structure is a variant of the hexagonal K{sub 6}HgS{sub 4}-type, with distinctive pattern for the cations. • Occupational and/or positional disorder of yet unknown origin exists for some members of the series.« less

Quasi-random array imaging collimator

DOEpatents

Fenimore, E.E.

1980-08-20

A hexagonally shaped quasi-random no-two-holes-touching imaging collimator. The quasi-random array imaging collimator eliminates contamination from small angle off-axis rays by using a no-two-holes-touching pattern which simultaneously provides for a self-supporting array increasing throughput by elimination of a substrate. The present invention also provides maximum throughput using hexagonally shaped holes in a hexagonal lattice pattern for diffraction limited applications. Mosaicking is also disclosed for reducing fabrication effort.

Random array grid collimator

DOEpatents

Fenimore, E.E.

1980-08-22

A hexagonally shaped quasi-random no-two-holes touching grid collimator. The quasi-random array grid collimator eliminates contamination from small angle off-axis rays by using a no-two-holes-touching pattern which simultaneously provides for a self-supporting array increasng throughput by elimination of a substrate. The presentation invention also provides maximum throughput using hexagonally shaped holes in a hexagonal lattice pattern for diffraction limited applications. Mosaicking is also disclosed for reducing fabrication effort.

Micellar hexagonal phases in lyotropic liquid crystals

NASA Astrophysics Data System (ADS)

Amaral, L. Q.; Gulik, A.; Itri, R.; Mariani, P.

1992-09-01

The hexagonal cell parameter a of the system sodium dodecyl lauryl sulfate and water as a function of volume concentration cv in phase Hα shows the functional behavior expected for micelles of finite length: a~c-1/3v. The interpretation of x-ray data based on finite micelles leads to an alternative description of the hexagonal phase Hα: spherocylindrical micelles of constant radius with length that may grow along the range of the Hα phase. Results are compared with recent statistical-mechanical calculations for the isotropic I-Hα transition. The absence of diffraction in the direction perpendicular to the hexagonal plane is ascribed to polydispersity of micellar length, which also is a necessary condition for the occurrence of direct I-Hα transitions.

Surface charge conductivity of a topological insulator in a magnetic field: The effect of hexagonal warping

NASA Astrophysics Data System (ADS)

Akzyanov, R. S.; Rakhmanov, A. L.

2018-02-01

We investigate the influence of hexagonal warping on the transport properties of topological insulators. We study the charge conductivity within Kubo formalism in the first Born approximation using low-energy expansion of the Hamiltonian near the Dirac point. The effects of disorder, magnetic field, and chemical-potential value are analyzed in detail. We find that the presence of hexagonal warping significantly affects the conductivity of the topological insulator. In particular, it gives rise to the growth of the longitudinal conductivity with the increase of the disorder and anisotropic anomalous in-plane magnetoresistance. Hexagonal warping also affects the quantum anomalous Hall effect and anomalous out-of-plane magnetoresistance. The obtained results are consistent with the experimental data.

Double closed-loop control of integrated optical resonance gyroscope with mean-square exponential stability.

PubMed

Li, Hui; Liu, Liying; Lin, Zhili; Wang, Qiwei; Wang, Xiao; Feng, Lishuang

2018-01-22

A new double closed-loop control system with mean-square exponential stability is firstly proposed to optimize the detection accuracy and dynamic response characteristic of the integrated optical resonance gyroscope (IORG). The influence mechanism of optical nonlinear effects on system detection sensitivity is investigated to optimize the demodulation gain, the maximum sensitivity and the linear work region of a gyro system. Especially, we analyze the effect of optical parameter fluctuation on the parameter uncertainty of system, and investigate the influence principle of laser locking-frequency noise on the closed-loop detection accuracy of angular velocity. The stochastic disturbance model of double closed-loop IORG is established that takes the unfavorable factors such as optical effect nonlinearity, disturbed disturbance, optical parameter fluctuation and unavoidable system noise into consideration. A robust control algorithm is also designed to guarantee the mean-square exponential stability of system with a prescribed H ∞ performance in order to improve the detection accuracy and dynamic performance of IORG. The conducted experiment results demonstrate that the IORG has a dynamic response time less than 76us, a long-term bias stability 7.04°/h with an integration time of 10s over one-hour test, and the corresponding bias stability 1.841°/h based on Allan deviation, which validate the effectiveness and usefulness of the proposed detection scheme.

On the calculation of air flow rates to ventilate closed-type stations in subway with the double-track tunnel

NASA Astrophysics Data System (ADS)

Kiyanitsa, LA

2018-03-01

Metro is not only the most promising kind of public transport but also an important part of infrastructure in a modern city. As a place where large groups of people gather, subway is to ensure the required air exchange at the passenger platforms of the stations. The air flow rate for airing the stations is also determined based on the required temperature, humidity and MAC of gases. The present study estimates the required air flow rate at the passenger platform of the closed-type subway station with the double-track tunnel given the standard air temperature, humidity and gas concentration, as well as based on the condition of the specified air flow feed and air changes per hour. The article proposes the scheme of air recirculation from the double-track tunnel to the station.

Evolution of double white dwarf binaries undergoing direct-impact accretion: Implications for gravitational wave astronomy

NASA Astrophysics Data System (ADS)

Kremer, Kyle; Breivik, Katelyn; Larson, Shane L.; Kalogera, Vassiliki

2017-01-01

For close double white dwarf binaries, the mass-transfer phenomenon known as direct-impact accretion (when the mass transfer stream impacts the accretor directly rather than forming a disc) may play a pivotal role in the long-term evolution of the systems. In this analysis, we explore the long-term evolution of white dwarf binaries accreting through direct-impact and explore implications of such systems to gravitational wave astronomy. We cover a broad range of parameter space which includes initial component masses and the strength of tidal coupling, and show that these systems, which lie firmly within the LISA frequency range, show strong negative chirps which can last as long as several million years. Detections of double white dwarf systems in the direct-impact phase by detectors such as LISA would provide astronomers with unique ways of probing the physics governing close compact object binaries.

[Plasma temperature of white-eye hexagonal pattern in dielectric barrier discharge].

PubMed

Zhao, Yang; Dong, Li-fang; Fu, Hong-yan

2015-01-01

By using the water-electrode discharge experimental setup, the white-eye hexagonal pattern is firstly observed and investigated in the dielectric barrier discharge with the mixture of argon and air whose content can be varied whenever necessary, and the study shows that the white-eye cell is an interleaving of three different hexagonal sub-structures: the spot, the ring, and the halo. The white-eye hexagonal pattern has the excellent discharge stability and sustainability during the experiment. Pictures recorded by ordinary camera with long exposure time in the same argon content condition show that the spot, the ring, and the halo of the white-eye hexagonal pattern have different brightness, which may prove that their plasma states are different. And, it is worth noting that there are obvious differences not only on the brightness but also on the color of the white-eye cell in conditions of different argon content, which shows that its plasma state also changed with the variation of the argon content. The white-eye hexagonal pattern is observed at a lower applied voltage so that the temperature of the water electrodes almost keeps unchanged during the whole experiment, which is advantageous for the long term stable measurement. The plasma state will not be affected by the temperature of the electrodes during the continuous discharge. Based on the above phenomena, plasma temperatures of the spot, the ring, and the halo in white-eye hexagonal pattern including molecule vibrational temperature and variations of electron density at different argon content are investigated by means of optical emission spectroscopy (OES). The emission spectra of the N2 second positive band(C3Πu-->B3Πg)are measured, and the molecule vibrational temperature of the spot, the ring, and the halo of the white-eye hexagonal pattern are calculated by the emission intensities. Furthermore, emission spectra of Ar I (2P2-->1S5)is collected and the changes of its width with different argon content are used to estimate the variations of electron density of the spot, the ring, and the halo of the white-eye hexagonal pattern. In the same argon content condition, the molecule vibrational temperatures of halo, ring, and spot in the white-eye hexagonal pattern are in descending order, while the electron densities of halo, ring, and spot are in ascending order. With argon content increasing from 70% to 90%, both the molecule vibrational temperature and the electron density of the spot increase, while both of them of the halo decrease. And the molecule vibrational temperature of the ring keeps constant, while its electron density decreases. The experimental results indicate that the plasma state of the spot, the halo and the ring in a white-eye cell of the white-eye hexagonal pattern is different. These results are of great importance to the investigation of the multilayer structure of the patterns in dielectric barrier discharge and applications in industry.

Structure and energetics of extended defects in ice Ih

NASA Astrophysics Data System (ADS)

Silva Junior, Domingos L.; de Koning, Maurice

2012-01-01

We consider the molecular structure and energetics of extended defects in proton-disordered hexagonal ice Ih. Using plane-wave density functional theory (DFT) calculations, we compute the energetics of stacking faults and determine the structure of the 30∘ and 90∘ partial dislocations on the basal plane. Consistent with experimental data, the formation energies of all fully reconstructed stacking faults are found to be very low. This is consistent with the idea that basal-plane glide dislocations in ice Ih are dissociated into partial dislocations separated by an area of stacking fault. For both types of partial dislocation we find a strong tendency toward core reconstruction through pairwise hydrogen-bond reformation. In the case of the 30∘ dislocation, the pairwise hydrogen-bond formation leads to a period-doubling core structure equivalent to that seen in zinc-blende semiconductor crystals. For the 90∘ partial we consider two possible core reconstructions, one in which the periodicity of the structure along the core remains unaltered and another in which it is doubled. The latter is preferred, although the energy difference between both is rather small, so that a coexistence of both reconstructions appears plausible. Our results imply that a mobility theory for dislocations on the basal plane in ice Ih should be based on the idea of reconstructed partial dislocations.

A mechanochemical approach to get stunningly uniform particles of magnesium-aluminum-layered double hydroxides

NASA Astrophysics Data System (ADS)

Zhang, Xiaoqing; Qi, Fenglin; Li, Shuping; Wei, Shaohua; Zhou, Jiahong

2012-10-01

A mechanochemical approach is developed in preparing a series of magnesium-aluminum-layered double hydroxides (Mg-Al-LDHs). This approach includes a mechanochemical process which involved manual grinding of solid salts in an agate mortar and afterwards peptization process. In order to verify the LDHs structure synthesized in the grinding process, X-ray diffraction (XRD) patterns, transmission electron microscopy (TEM) photos and thermogravimetry/differential scanning calorimetry (TG-DSC) property of the product without peptization were characterized and the results show that amorphous particles with low crystallinity and poor thermal stability are obtained, and the effect of peptization is to improve the properties, more accurately, regular particles with high crystallinity and good thermal stability can be gained after peptization. Furthermore, the fundamental experimental parameters including grinding time, the molar ratio of Mg to Al element (defined as R value) and the water content were systematically examined in order to control the size and morphologies of LDHs particles, regular hexagonal particles or the spherical nanostructures can be efficiently obtained and the particle sizes were controlled in the range of 52-130 nm by carefully adjusting these parameters. At last, stunningly uniform Mg-Al-LDHs particles can be synthesized under proper R values, suitable grinding time and high degree of supersaturation.

The snowflake divertor

NASA Astrophysics Data System (ADS)

Ryutov, D. D.; Soukhanovskii, V. A.

2015-11-01

The snowflake magnetic configuration is characterized by the presence of two closely spaced poloidal field nulls that create a characteristic hexagonal (reminiscent of a snowflake) separatrix structure. The magnetic field properties and the plasma behaviour in the snowflake are determined by the simultaneous action of both nulls, this generating a lot of interesting physics, as well as providing a chance for improving divertor performance. Among potential beneficial effects of this geometry are: increased volume of a low poloidal field around the null, increased connection length, and the heat flux sharing between multiple divertor channels. The authors summarise experimental results obtained with the snowflake configuration on several tokamaks. Wherever possible, relation to the existing theoretical models is described.

The snowflake divertor

DOE PAGES

Ryutov, D. D.; Soukhanovskii, V. A.

2015-11-17

The snowflake magnetic configuration is characterized by the presence of two closely spaced poloidal field nulls that create a characteristic hexagonal (reminiscent of a snowflake) separatrix structure. The magnetic field properties and the plasma behaviour in the snowflake are determined by the simultaneous action of both nulls, this generating a lot of interesting physics, as well as providing a chance for improving divertor performance. One of the most interesting effects of the snowflake geometry is the heat flux sharing between multiple divertor channels. The authors summarise experimental results obtained with the snowflake configuration on several tokamaks. Wherever possible, relation tomore » the existing theoretical models is described. Divertor concepts utilizing the properties of a snowflake configuration are briefly discussed.« less

Structure and magnetic properties of Co-Ni-Mn alloy coatings (part 2)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.; Smirnova, N. V.; Shchipanov, V. P.

2018-03-01

Using the method of high-frequency alternating current (HFAC), based on the preliminary model forecasting of the ratio of metal ions in the electrolyte and the phase composition of the coating, Co-Ni-Mn alloy precipitates with the specified magnetic properties are obtained. It is shown that precipitation with a hexagonal close-packed α-Co phase has the highest coercive force. The presence of a free phase in a small amount (2.1 - 2.6% of weight) of Mn increases the ferromagnetic properties of films due to the domain structures with a poorly defecting α-Mn crystal lattice. The adjustable amount of the amorphous Co(OH)2 phase provides the nanostructure dimensions of the crystals.

Crystallization and preliminary X-ray diffraction analysis of West Nile virus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaufmann, Barbel; Plevka, Pavel; Kuhn, Richard J.

2010-05-25

West Nile virus, a human pathogen, is closely related to other medically important flaviviruses of global impact such as dengue virus. The infectious virus was purified from cell culture using polyethylene glycol (PEG) precipitation and density-gradient centrifugation. Thin amorphously shaped crystals of the lipid-enveloped virus were grown in quartz capillaries equilibrated by vapor diffusion. Crystal diffraction extended at best to a resolution of about 25 {angstrom} using synchrotron radiation. A preliminary analysis of the diffraction images indicated that the crystals had unit-cell parameters a {approx_equal} b {approx_equal} 480 {angstrom}, {gamma} = 120{sup o}, suggesting a tight hexagonal packing of onemore » virus particle per unit cell.« less

Phonon-Assisted Resonant Tunneling of Electrons in Graphene-Boron Nitride Transistors.

PubMed

Vdovin, E E; Mishchenko, A; Greenaway, M T; Zhu, M J; Ghazaryan, D; Misra, A; Cao, Y; Morozov, S V; Makarovsky, O; Fromhold, T M; Patanè, A; Slotman, G J; Katsnelson, M I; Geim, A K; Novoselov, K S; Eaves, L

2016-05-06

We observe a series of sharp resonant features in the differential conductance of graphene-hexagonal boron nitride-graphene tunnel transistors over a wide range of bias voltages between 10 and 200 mV. We attribute them to electron tunneling assisted by the emission of phonons of well-defined energy. The bias voltages at which they occur are insensitive to the applied gate voltage and hence independent of the carrier densities in the graphene electrodes, so plasmonic effects can be ruled out. The phonon energies corresponding to the resonances are compared with the lattice dispersion curves of graphene-boron nitride heterostructures and are close to peaks in the single phonon density of states.

Transition to spatiotemporal chaos in a two-dimensional hydrodynamic system.

PubMed

Pirat, Christophe; Naso, Aurore; Meunier, Jean-Louis; Maïssa, Philippe; Mathis, Christian

2005-04-08

We study the transition to spatiotemporal chaos in a two-dimensional hydrodynamic experiment where liquid columns take place in the gravity induced instability of a liquid film. The film is formed below a plane grid which is used as a porous media and is continuously supplied with a controlled flow rate. This system can be either ordered (on a hexagonal structure) or disordered depending on the flow rate. We observe, for the first time in an initially structured state, a subcritical transition to spatiotemporal disorder which arises through spatiotemporal intermittency. Statistics of numbers, creations, and fusions of columns are investigated. We exhibit a critical behavior close to the directed percolation one.

Thermal expansion behavior study of Co nanowire array with in situ x-ray diffraction and x-ray absorption fine structure techniques

NASA Astrophysics Data System (ADS)

Mo, Guang; Cai, Quan; Jiang, Longsheng; Wang, Wei; Zhang, Kunhao; Cheng, Weidong; Xing, Xueqing; Chen, Zhongjun; Wu, Zhonghua

2008-10-01

In situ x-ray diffraction and x-ray absorption fine structure techniques were used to study the structural change of ordered Co nanowire array with temperature. The results show that the Co nanowires are polycrystalline with hexagonal close packed structure without phase change up until 700 °C. A nonlinear thermal expansion behavior has been found and can be well described by a quadratic equation with the first-order thermal expansion coefficient of 4.3×10-6/°C and the second-order thermal expansion coefficient of 5.9×10-9/°C. The mechanism of this nonlinear thermal expansion behavior is discussed.

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Mechanical behavior of nanostructured and ultrafine-grained materials under shock wave loadings. experimental data and results of computer simulation

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2012-03-01

Features of mechanical behavior of nanostructured and ultrafine-grained metals under quasistatic and shock wave loadings are discussed. Features of mechanical behavior of nanostructured and ultrafine grained metals over a wide range of strain rates are discussed. A constitutive model for mechanical behavior of metal alloys under shock wave loading including a grain size distribution, a precipitate hardening, and physical mechanisms of shear stress relaxation is presented. Strain rate sensitivity of the yield stress of face-centered-cubic, hexagonal close-packed metal alloys depends on grain size, whereas the Hugoniot elastic limits of ultrafine-grained copper, aluminum, and titanium alloys are close to values of coarse-grained counterparts. At quasi-static loading the yield strength and the tensile strength of titanium alloys with grain size from 300 to 500 nm are twice higher than at coarse-grained counterparts. But the spall strength of the UFG titanium alloys exceeds the value of coarse-grained counterparts only for 10 percents.

Edge-on dislocation loop in anisotropic hcp zirconium thin foil

NASA Astrophysics Data System (ADS)

Wu, Wenwang; Xia, Re; Qian, Guian; Xu, Shucai; Zhang, Jinhuan

2015-10-01

Edge-on dislocation loops with 〈 a 〉 -type and 〈 c 〉 -type of Burgers vectors can be formed on prismatic or basel habit planes of hexagonal close-packed (hcp) zirconium alloys during in-situ ion irradiation and neutron irradiation experiments. In this work, an anisotropic image stress method was employed to analyze the free surface effects of dislocation loops within hcp Zr thin foils. Calculation results demonstrate that image stress has a remarkable effect on the distortion fields of dislocation loops within infinite medium, and the image energy becomes remarkable when dislocation loops are situated close to the free surfaces. Moreover, image forces of the 1 / 2 〈 0001 〉 (0001) dislocation loop within (0001) thin foil is much stronger than that of the 1 / 3 〈 11 2 bar 0 〉 (11 2 bar 0) dislocation loop within (11 2 bar 0) thin foil of identical geometrical configurations. Finally, image stress effect on the physical behaviors of loops during in-situ ion irradiation experiments is discussed.

Crystallography of ordered colloids using optical microscopy. 2. Divergent-beam technique.

PubMed

Rogers, Richard B; Lagerlöf, K Peter D

2008-04-10

A technique has been developed to extract quantitative crystallographic data from randomly oriented colloidal crystals using a divergent-beam approach. This technique was tested on a series of diverse experimental images of colloidal crystals formed from monodisperse suspensions of sterically stabilized poly-(methyl methacrylate) spheres suspended in organic index-matching solvents. Complete sets of reciprocal lattice basis vectors were extracted in all but one case. When data extraction was successful, results appeared to be accurate to about 1% for lattice parameters and to within approximately 2 degrees for orientation. This approach is easier to implement than a previously developed parallel-beam approach with the drawback that the divergent-beam approach is not as robust in certain situations with random hexagonal close-packed crystals. The two techniques are therefore complimentary to each other, and between them it should be possible to extract quantitative crystallographic data with a conventional optical microscope from any closely index-matched colloidal crystal whose lattice parameters are compatible with visible wavelengths.

Three-dimensional visualization of coated vesicle formation in fibroblasts

PubMed Central

1980-01-01

Fibroblasts apparently ingest low density lipoproteins (LDL) by a selective mechanism of receptor-mediated endocytosis involving the formation of coated vesicles from the plasma membrane. However, it is not known exactly how coated vesicles collect LDL receptors and pinch off from the plasma membrane. In this report, the quick-freeze, deep- etch, rotary-replication method has been applied to fibroblasts; it displays with unusual clarity the coats that appear under the plasma membrane at the start of receptor-mediated endocytosis. These coats appear to be polygonal networks of 7-nm strands or struts arranged into 30-nm polygons, most of which are hexagons but some of which are 5- and 7-sided rings. The proportion of pentagons in each network increases as the coated area of the plasma membrane puckers up from its planar configuration (where the network is mostly hexagons) to its most sharply curved condition as a pinched-off coated vesicle. Coats around the smallest vesicles (which are icosahedrons of hexagons and pentagons) appear only slightly different from "empty coats" purified from homogenized brain, which are less symmetrical baskets containing more pentagons than hexagons. A search for structural intermediates in this coat transformation allows a test of T. Kanaseki and K. Kadota's (1969. J. Cell Biol. 42:202--220.) original idea that an internal rearrangement in this basketwork from hexagons to pentagons could "power" coated vesicle formation. The most noteworthy variations in the typical hexagonal honeycomb are focal juxtapositions of 5- and 7-sided polygons at points of partial contraction and curvature in the basketwork. These appear to precede complete contraction into individual pentagons completely surrounded by hexagons, which is the pattern that characterizes the final spherical baskets around coated vesicles. PMID:6987244

Calculation of double-lunar swingby trajectories: Part 2: Numerical solutions in the restricted problem of three bodies

NASA Technical Reports Server (NTRS)

Stalos, S.

1990-01-01

The double-lunar swingby trajectory is a method for maintaining alignment of an Earth satellite's line of apsides with the Sun-Earth line. From a Keplerian point of view, successive close encounters with the Moon cause discrete, instantaneous changes in the satellite's eccentricity and semimajor axis. Numerical solutions to the planar, restricted problem of three bodies as double-lunar swingby trajectories are identified. The method of solution is described and the results compared to the Keplerian formulation.

3D-Printed Broadband Dielectric Tube Terahertz Waveguide with Anti-Reflection Structure

NASA Astrophysics Data System (ADS)

Vogt, Dominik Walter; Leonhardt, Rainer

2016-11-01

We demonstrate broadband, low loss, and close-to-zero dispersion guidance of terahertz (THz) radiation in a dielectric tube with an anti-reflection structure (AR-tube waveguide) in the frequency range from 0.2 to 1.0 THz. The anti-reflection structure (ARS) consists of close-packed cones in a hexagonal lattice arranged on the outer surface of the tube cladding. The feature size of the ARS is in the order of the wavelength between 0.2 and 1.0 THz. The waveguides are fabricated with the versatile and cost efficient 3D-printing method. Terahertz time-domain spectroscopy (THz-TDS) measurements as well as 3D finite-difference time-domain simulations (FDTD) are performed to extensively characterize the AR-tube waveguides. Spectrograms, attenuation spectra, effective phase refractive indices, and the group-velocity dispersion parameters β 2 of the AR-tube waveguides are presented. Both the experimental and numerical results confirm the extended bandwidth and smaller group-velocity dispersion of the AR-tube waveguide compared to a low loss plain dielectric tube THz waveguide. The AR-tube waveguide prototypes show an attenuation spectrum close to the theoretical limit given by the infinite cladding tube waveguide.

Hexagonal comb cells of honeybees are not produced via a liquid equilibrium process

NASA Astrophysics Data System (ADS)

Bauer, Daniel; Bienefeld, Kaspar

2013-01-01

The nests of European honeybees ( Apis mellifera) are organised into wax combs that contain many cells with a hexagonal structure. Many previous studies on comb-building behaviour have been made in order to understand how bees produce this geometrical structure; however, it still remains a mystery. Direct construction of hexagons by bees was suggested previously, while a recent hypothesis postulated the self-organised construction of hexagonal comb cell arrays; however, infrared and thermographic video observations of comb building in the present study failed to support the self-organisation hypothesis because bees were shown to be engaged in direct construction. Bees used their antennae, mandibles and legs in a regular sequence to manipulate the wax, while some bees supported their work by actively warming the wax. During the construction of hexagonal cells, the wax temperature was between 33.6 and 37.6 °C. This is well below 40 °C, i.e. the temperature at which wax is assumed to exist in the liquid equilibrium that is essential for self-organised building.

Manifestations of Kitaev physics in thermodynamic properties of hexagonal iridates and α-RuCl3

NASA Astrophysics Data System (ADS)

Tsirlin, Alexander

Kitaev model is hard to achieve in real materials. Best candidates available so far are hexagonal iridates M2IrO3 (M = Li and Na) and the recently discovered α-RuCl3 featuring hexagonal layers coupled by weak van der Waals bonding. I will review recent progress in crystal growth of these materials and compare their thermodynamic properties. Both hexagonal iridates and α-RuCl3 feature highly anisotropic Curie-Weiss temperatures that not only differ in magnitude but also change sign depending on the direction of the applied magnetic field. Néel temperatures are largely suppressed compared to the energy scale of the Curie-Weiss temperatures. These experimental observations will be linked to features of the electronic structure and to structural peculiarities associated with deviations from the ideal hexagonal symmetry. I will also discuss how the different nature of ligand atoms affects electronic structure and magnetic superexchange. This work has been done in collaboration with M. Majumder, M. Schmidt, M. Baenitz, F. Freund, and P. Gegenwart.

Hexagonal Hollow Tube Based Energy Absorbing Crash Buffers for Roadside Fixed Objects

NASA Astrophysics Data System (ADS)

Uddin, M. S.; Amirah Shafie, Nurul; Zivkovic, Grad

2017-03-01

The purpose of this study was to investigate the deformation of the energy absorbing hexagonal hollow tubes in a lateral compression. The aim is to design cost effective and high energy-absorbing buffer systems, which are capable of controlling out-of-control vehicles in high-speed zones. A nonlinear quasi-static finite element analysis was applied to determine the deformation and energy absorption capacity. The main parameters in the design were diameter and wall thickness of the tubes. Experimental test simulating the lateral compressive loading on a single tube was performed. Results show that as the diameter and the thickness increase, the deformation strength increases. Hexagonal tube with diameter of 219 mm and thickness of 4 mm is shown to have the highest energy absorption capability. Compared to existing cylindrical and octagonal shapes, the hexagonal tubes show the highest energy absorption capacity. Hexagonal tubes therefore can be regarded as a potential candidate for buffer designs in high speed zones. In addition, they would be compact, cost effective and facilitate ease of installation.

Preparation of novel layer-stack hexagonal CdO micro-rods by a pre-oxidation and subsequent evaporation process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Kun, E-mail: kpeng@hnu.edu.cn; Hunan Province Key Laboratory for Spray Deposition Technology and Application, Hunan University, Changsha 410082; Jiang, Pan

2014-12-15

Graphical abstract: Layer-stack hexagonal cadmium oxide (CdO) micro-rods were prepared. - Highlights: • Novel hexagonal layer-stack structure CdO micro-rods were synthesized by a thermal evaporation method. • The pre-oxidation, vapor pressure and substrate nature play a key role on the formation of CdO rods. • The formation mechanism of CdO micro-rods was explained. - Abstract: Novel layer-stack hexagonal cadmium oxide (CdO) micro-rods were prepared by pre-oxidizing Cd granules and subsequent thermal oxidation under normal atmospheric pressure. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were performed to characterize the phase structure and microstructure. The pre-oxidation process, vapor pressure and substratemore » nature were the key factors for the formation of CdO micro-rods. The diameter of micro-rod and surface rough increased with increasing of thermal evaporation temperature, the length of micro-rod increased with the increasing of evaporation time. The formation of hexagonal layer-stack structure was explained by a vapor–solid mechanism.« less

Loss of preload in screwed implant joints as a function of time and tightening/untightening sequences.

PubMed

Bernardes, Sérgio Rocha; da Gloria Chiarello de Mattos, Maria; Hobkirk, John; Ribeiro, Ricardo Faria

2014-01-01

The purpose of this study was to determine whether abutment screw tightening and untightening influenced loss of preload in three different implant/abutment interfaces, or on the implant body. Five custom-fabricated machined titanium implants were used, each with its respective abutment, with different connection types, retention screws, and torque values (external hexagon with titanium screw/32 Ncm, external hexagon with coated screw/32 Ncm, internal hexagon/20 Ncm and internal conical/20 and 32 Ncm). Each implant tested had two strain gauges attached and was submitted to five tightening/untightening sequences. External hexagons resulted in the lowest preload values generated in the implant cervical third (mean of 27.75 N), while the internal hexagon had the highest values (mean of 219.61 N). There was no immediate significant loss of preload after screw tightening. Tightening/untightening sequences, regardless of the implant/abutment interface design or type of screw used in the study, did not result in any significant loss of initial preload. Conical implant connections demonstrated greater structural reinforcement within the internal connections.

An orthogonal oriented quadrature hexagonal image pyramid

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Ahumada, Albert J., Jr.

1987-01-01

An image pyramid has been developed with basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The pyramid operates on a hexagonal sample lattice. The set of seven basis functions consist of three even high-pass kernels, three odd high-pass kernels, and one low-pass kernel. The three even kernels are identified when rotated by 60 or 120 deg, and likewise for the odd. The seven basis functions occupy a point and a hexagon of six nearest neighbors on a hexagonal sample lattice. At the lowest level of the pyramid, the input lattice is the image sample lattice. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing sq rt 7 larger than the previous level, so that the number of coefficients is reduced by a factor of 7 at each level. The relationship between this image code and the processing architecture of the primate visual cortex is discussed.

van der Waals Heterostructures with High Accuracy Rotational Alignment.

PubMed

Kim, Kyounghwan; Yankowitz, Matthew; Fallahazad, Babak; Kang, Sangwoo; Movva, Hema C P; Huang, Shengqiang; Larentis, Stefano; Corbet, Chris M; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K; LeRoy, Brian J; Tutuc, Emanuel

2016-03-09

We describe the realization of van der Waals (vdW) heterostructures with accurate rotational alignment of individual layer crystal axes. We illustrate the approach by demonstrating a Bernal-stacked bilayer graphene formed using successive transfers of monolayer graphene flakes. The Raman spectra of this artificial bilayer graphene possess a wide 2D band, which is best fit by four Lorentzians, consistent with Bernal stacking. Scanning tunneling microscopy reveals no moiré pattern on the artificial bilayer graphene, and tunneling spectroscopy as a function of gate voltage reveals a constant density of states, also in agreement with Bernal stacking. In addition, electron transport probed in dual-gated samples reveals a band gap opening as a function of transverse electric field. To illustrate the applicability of this technique to realize vdW heterostructuctures in which the functionality is critically dependent on rotational alignment, we demonstrate resonant tunneling double bilayer graphene heterostructures separated by hexagonal boron-nitride dielectric.

ZIF-8 Derived, Nitrogen-Doped Porous Electrodes of Carbon Polyhedron Particles for High-Performance Electrosorption of Salt Ions.

PubMed

Liu, Nei-Ling; Dutta, Saikat; Salunkhe, Rahul R; Ahamad, Tansir; Alshehri, Saad M; Yamauchi, Yusuke; Hou, Chia-Hung; Wu, Kevin C-W

2016-07-12

Three-dimensional (3-D) ZIF-8 derived carbon polyhedrons with high nitrogen (N) content, (denoted as NC-800) are synthesized for their application as high-performance electrodes in electrosorption of salt ions. The results showed a high specific capacitance of 160.8 F·g(-1) in 1 M NaCl at a scan rate of 5 mV·s(-1). Notably, integration of 3-D mesopores and micropores in NC-800 achieves an excellent capacitive deionization (CDI) performance. The electrosorption of salt ions at the electrical double layer is enhanced by N-doping at the edges of a hexagonal lattice of NC-800. As evidenced, when the initial NaCl solution concentration is 1 mM, the resultant NC-800 exhibits a remarkable CDI potential with a promising salt electrosorption capacity of 8.52 mg·g(-1).

ZIF-8 Derived, Nitrogen-Doped Porous Electrodes of Carbon Polyhedron Particles for High-Performance Electrosorption of Salt Ions

PubMed Central

Liu, Nei-Ling; Dutta, Saikat; Salunkhe, Rahul R.; Ahamad, Tansir; Alshehri, Saad M.; Yamauchi, Yusuke; Hou, Chia-Hung; Wu, Kevin C.-W.

2016-01-01

Three-dimensional (3-D) ZIF-8 derived carbon polyhedrons with high nitrogen (N) content, (denoted as NC-800) are synthesized for their application as high-performance electrodes in electrosorption of salt ions. The results showed a high specific capacitance of 160.8 F·g−1 in 1 M NaCl at a scan rate of 5 mV·s−1. Notably, integration of 3-D mesopores and micropores in NC-800 achieves an excellent capacitive deionization (CDI) performance. The electrosorption of salt ions at the electrical double layer is enhanced by N-doping at the edges of a hexagonal lattice of NC-800. As evidenced, when the initial NaCl solution concentration is 1 mM, the resultant NC-800 exhibits a remarkable CDI potential with a promising salt electrosorption capacity of 8.52 mg·g−1. PMID:27404086

Pattern formation in three-dimensional reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Callahan, T. K.; Knobloch, E.

1999-08-01

Existing group theoretic analysis of pattern formation in three dimensions [T.K. Callahan, E. Knobloch, Symmetry-breaking bifurcations on cubic lattices, Nonlinearity 10 (1997) 1179-1216] is used to make specific predictions about the formation of three-dimensional patterns in two models of the Turing instability, the Brusselator model and the Lengyel-Epstein model. Spatially periodic patterns having the periodicity of the simple cubic (SC), face-centered cubic (FCC) or body-centered cubic (BCC) lattices are considered. An efficient center manifold reduction is described and used to identify parameter regimes permitting stable lamellæ, SC, FCC, double-diamond, hexagonal prism, BCC and BCCI states. Both models possess a special wavenumber k* at which the normal form coefficients take on fixed model-independent ratios and both are described by identical bifurcation diagrams. This property is generic for two-species chemical reaction-diffusion models with a single activator and inhibitor.

Influences of film thickness on the structural, electrical and optical properties of CuAlO2 thin films

NASA Astrophysics Data System (ADS)

Dong, Guobo; Zhang, Ming; Wang, Mei; Li, Yingzi; Gao, Fangyuan; Yan, Hui; Diao, Xungang

2014-07-01

CuAlO2 films with different thickness were prepared by the radio frequency magnetron sputtering technique. The structural, electrical and optical properties of CuAlO2 were studied by X-ray diffraction, atomic force microscope, UV-Vis double-beam spectrophotometer and Hall measurements. The results indicate that the single phase hexagonal CuAlO2 is formed and the average grain size of CuAlO2 films increases with increasing film thickness. The results also exhibit that the lowering of bandgap and the increase of electrical conductivity of CuAlO2 films with the increase of their thickness, which are attributed to the improvement of the grain size and the anisotropic electrical property. According to the electrical and optical properties, the biggest figure of merit is achieved for the CuAlO2 film with the appropriate thickness of 165 nm.

Method of manufacture of atomically thin boron nitride

DOEpatents

Zettl, Alexander K

2013-08-06

The present invention provides a method of fabricating at least one single layer hexagonal boron nitride (h-BN). In an exemplary embodiment, the method includes (1) suspending at least one multilayer boron nitride across a gap of a support structure and (2) performing a reactive ion etch upon the multilayer boron nitride to produce the single layer hexagonal boron nitride suspended across the gap of the support structure. The present invention also provides a method of fabricating single layer hexagonal boron nitride. In an exemplary embodiment, the method includes (1) providing multilayer boron nitride suspended across a gap of a support structure and (2) performing a reactive ion etch upon the multilayer boron nitride to produce the single layer hexagonal boron nitride suspended across the gap of the support structure.

Asymptotic Behaviour of Solitons with a Double Spectral Parameter for the Bogomolny Equation in (2+1)-Dimensional Anti de Sitter Space

NASA Astrophysics Data System (ADS)

Ji, Xue-Feng; Zhou, Zi-Xiang

2005-07-01

The asymptotic behaviour of the solitons with a double spectral parameter for the Bogomolny equation in (2+1)-dimensional anti de Sitter space is obtained. The asymptotic solution has two ridges close to each other which locates beside the geodesic of the Poincaré half-plane.

77 FR 40509 - Drawbridge Operation Regulation; Oakland Inner Harbor Tidal Canal, Alameda, CA

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-10

... Agency to perform necessary repairs on the drawbridge. This deviation allows single leaf operation of the double leaf bascule style drawbridge during the project. DATES: This deviation is effective from 7 a.m... leaf of the double bascule drawspan may be secured in the closed-to-navigation position from 7 a.m...

Structural and electronic stability of a volleyball-shaped B80 fullerene

NASA Astrophysics Data System (ADS)

Wang, Xiao-Qian

2010-10-01

We have studied the structural and electronic characteristics of a volleyball-shaped B80 cage using first-principles density-functional calculations. In contrast to the popularly ratified “magic” B80 buckyball with 20 hexagonal pyramids and 12 hollow pentagons, the volleyball-shaped B80 constitutes 12 pentagonal pyramids, 8 hexagonal pyramids, and 12 hollow hexagons. The B80 volleyball is markedly more stable than the previously assumed magic B80 buckyball, which is attributed to the improved aromaticity associated with the distinct configuration.

Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsipas, P.; Kassavetis, S.; Tsoutsou, D.

Ultrathin (sub-monolayer to 12 monolayers) AlN nanosheets are grown epitaxially by plasma assisted molecular beam epitaxy on Ag(111) single crystals. Electron diffraction and scanning tunneling microscopy provide evidence that AlN on Ag adopts a graphite-like hexagonal structure with a larger lattice constant compared to bulk-like wurtzite AlN. This claim is further supported by ultraviolet photoelectron spectroscopy indicating a reduced energy bandgap as expected for hexagonal AlN.

Room-temperature synthesis and photoluminescence of hexagonal CePO4 nanorods

NASA Astrophysics Data System (ADS)

Zhu, J.; Zhang, K.; Zhao, H. Y.

2018-01-01

Hexagonal CePO4 nanorods were synthesized via a simple chemical precipitation route at room-temperature without the presence of surfactants and then characterized by powder X-ray diffraction (XRD), energy-dispersive X-ray (EDX) spectrometry, scanning electron microscopy (SEM), transmission electron microscopy (TEM), ultraviolet-visible (UV-vis) absorption and photoluminescence (PL) spectroscopy. Hexagonal CePO4 nanorods exhibit strong ultraviolet absorption and ultraviolet luminescence, which correspond to the electronic transitions between 4f and 5d state of Ce3+ ions.

Hexagonally packed DNA within bacteriophage T7 stabilized by curvature stress.

PubMed Central

Odijk, T

1998-01-01

A continuum computation is proposed for the bending stress stabilizing DNA that is hexagonally packed within bacteriophage T7. Because the inner radius of the DNA spool is rather small, the stress of the curved DNA genome is strong enough to balance its electrostatic self-repulsion so as to form a stable hexagonal phase. The theory is in accord with the microscopically determined structure of bacteriophage T7 filled with DNA within the experimental margin of error. PMID:9726924

Epitaxial Growth of Cubic Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor)

2011-01-01

Hetero-epitaxial semiconductor materials comprising cubic crystalline semiconductor alloys grown on the basal plane of trigonal and hexagonal substrates, in which misfit dislocations are reduced by approximate lattice matching of the cubic crystal structure to underlying trigonal or hexagonal substrate structure, enabling the development of alloyed semiconductor layers of greater thickness, resulting in a new class of semiconductor materials and corresponding devices, including improved hetero-bipolar and high-electron mobility transistors, and high-mobility thermoelectric devices.

Radiative Transfer and Satellite Remote Sensing of Cirrus Clouds Using FIRE-2-IFO Data

NASA Technical Reports Server (NTRS)

2000-01-01

Under the support of the NASA grant, we have developed a new geometric-optics model (GOM2) for the calculation of the single-scattering and polarization properties for arbitrarily oriented hexagonal ice crystals. From comparisons with the results computed by the finite difference time domain (FDTD) method, we show that the novel geometric-optics can be applied to the computation of the extinction cross section and single-scattering albedo for ice crystals with size parameters along the minimum dimension as small as approximately 6. We demonstrate that the present model converges to the conventional ray tracing method for large size parameters and produces single-scattering results close to those computed by the FDTD method for size parameters along the minimum dimension smaller than approximately 20. We demonstrate that neither the conventional geometric optics method nor the Lorenz-Mie theory can be used to approximate the scattering, absorption, and polarization features for hexagonal ice crystals with size parameters from approximately 5 to 20. On the satellite remote sensing algorithm development and validation, we have developed a numerical scheme to identify multilayer cirrus cloud systems using AVHRR data. We have applied this scheme to the satellite data collected over the FIRE-2-IFO area during nine overpasses within seven observation dates. Determination of the threshold values used in the detection scheme are based on statistical analyses of these satellite data.

High-Performance Polymers Sandwiched with Chemical Vapor Deposited Hexagonal Boron Nitrides as Scalable High-Temperature Dielectric Materials.

PubMed

Azizi, Amin; Gadinski, Matthew R; Li, Qi; AlSaud, Mohammed Abu; Wang, Jianjun; Wang, Yi; Wang, Bo; Liu, Feihua; Chen, Long-Qing; Alem, Nasim; Wang, Qing

2017-09-01

Polymer dielectrics are the preferred materials of choice for power electronics and pulsed power applications. However, their relatively low operating temperatures significantly limit their uses in harsh-environment energy storage devices, e.g., automobile and aerospace power systems. Herein, hexagonal boron nitride (h-BN) films are prepared from chemical vapor deposition (CVD) and readily transferred onto polyetherimide (PEI) films. Greatly improved performance in terms of discharged energy density and charge-discharge efficiency is achieved in the PEI sandwiched with CVD-grown h-BN films at elevated temperatures when compared to neat PEI films and other high-temperature polymer and nanocomposite dielectrics. Notably, the h-BN-coated PEI films are capable of operating with >90% charge-discharge efficiencies and delivering high energy densities, i.e., 1.2 J cm -3 , even at a temperature close to the glass transition temperature of polymer (i.e., 217 °C) where pristine PEI almost fails. Outstanding cyclability and dielectric stability over a straight 55 000 charge-discharge cycles are demonstrated in the h-BN-coated PEI at high temperatures. The work demonstrates a general and scalable pathway to enable the high-temperature capacitive energy applications of a wide range of engineering polymers and also offers an efficient method for the synthesis and transfer of 2D nanomaterials at the scale demanded for applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure of dental gallium alloys.

PubMed

Herø, H; Simensen, C J; Jørgensen, R B

1996-07-01

The interest in gallium alloys as a replacement for amalgam has increased in recent years due to the risk of environmental pollution from amalgam. Alloy powders with compositions close to those for alloys of amalgam are mixed with a liquid gallium alloy. The mix is condensed into a prepared cavity in much the same way as for amalgam. The aim of the present work was to study the structure of: (1) two commercial alloy powders containing mainly silver, tin and copper, and (2) the phases formed by mixing these powders with a liquid alloy of gallium, indium and tin. One of the alloy powders contained 9 wt% palladium. Cross-sections of cylindrical specimens made by these gallium mixes were investigated by scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction. Discrete grains of the following phases were found to be present in both gallium alloys: hexagonal Ag2Ga, tetragonal Cu(Pd)Ga2, cubic Ag9In4 and tetragonal beta-Sn. Indications of hexagonal or orthorhombic Ag2Sn were found in the remaining, unreacted alloy particles. In the palladium-containing alloy the X-ray reflections indicate a minor fraction of cubic Cu9Ga4 in addition to the Cu(Pd)Ga2 phase. Particles of beta-Sn are probably precipitated because Sn-Ga phases cannot be formed according to the binary phase diagram.

Solar Concentrator Advanced Development Program

NASA Technical Reports Server (NTRS)

Knasel, Don; Ehresman, Derik

1989-01-01

The Solar Concentrator Advanced Development Project has successfully designed, fabricated, and tested a full scale prototypical solar dynamic concentrator for space station applications. A Truss Hexagonal Panel reflector was selected as a viable solar concentrator concept to be used for space station applications. This concentrator utilizes a modular design approach and is flexible in attainable flux profiles and assembly techniques. The detailed design of the concentrator, which included structural, thermal and optical analysis, identified the feasibility of the design and specific technologies that were required to fabricate it. The needed surface accuracy of the reflectors surface was found to be very tight, within 5 mrad RMS slope error, and results in very close tolerances for fabrication. To meet the design requirements, a modular structure composed of hexagonal panels was used. The panels, made up of graphite epoxy box beams provided the strength, stiffness and dimensional stability needed. All initial project requirements were met or exceeded by hardware demonstration. Initial testing of structural repeatability of a seven panel portion of the concentrator was followed by assembly and testing of the full nineteen panel structure. The testing, which consisted of theodolite and optical measurements over an assembly-disassembly-reassembly cycle, demonstrated that the concentrator maintained the as-built contour and optical characteristics. The facet development effort within the project, which included developing the vapor deposited reflective facet, produced a viable design with demonstrated optical characteristics that are within the project goals.

Simulation for light extraction efficiency of OLEDs with spheroidal microlenses in hexagonal array

NASA Astrophysics Data System (ADS)

Bae, Hyungchul; Kim, Jun Soo; Hong, Chinsoo

2018-05-01

A theoretical model based on ray optics is used to simulate the optical performance of organic light-emitting diodes (OLEDs) with spheroidal microlens arrays (MLAs) in a hexagonal array configuration using the Monte Carlo method. In simulations, ray tracing was performed until 20 reflections occurred from the metal cathode, with 10 consecutive reflections permitted in a single lens pattern. The parameters describing the shape and array of the lens pattern of a MLA are its radius, height, contact angle, and fill factor (FF). Many previous results on how these parameters affect light extraction efficiency (LEE) are inconsistent. In this paper, these contradictory results are discussed and explained by introducing a new parameter. To examine light extraction from an OLED through a MLA, the LEE enhancement is studied considering the effect of absorption by indium tin oxide during multiple reflections from the metal cathode. The device size where LEE enhancement is unchanged with changing lens pattern was identified for a fixed FF; under this condition, the optimal LEE enhancement, 84%, can be obtained using an OLED with a close-packed spheroidal MLA. An ideal maximum LEE enhancement of 120% was achieved with a device with an infinite-sized MLA. The angular intensity distribution of light emitted through a MLA is considered in addition to LEE enhancement for an optimized MLA.

Hexagonal boron nitride: a promising substrate for graphene with high heat dissipation

NASA Astrophysics Data System (ADS)

Zhang, Zhongwei; Hu, Shiqian; Chen, Jie; Li, Baowen

2017-06-01

Supported graphene on a standard SiO2 substrate exhibits unsatisfactory heat dissipation performance that is far inferior to the intrinsic ultrahigh thermal conductivity of a suspended sample. A suitable substrate for enhancing thermal transport in supported graphene is highly desirable for the development of graphene devices for thermal management. By using molecular dynamics simulations, here we demonstrate that bulk hexagonal boron nitride (h-BN) is a more appealing substrate to achieve high performance heat dissipation in supported graphene. Notable length dependence and high thermal conductivity are observed in h-BN-supported single-layer graphene (SLG), suggesting that the thermal transport characteristics are close to that of suspended SLG. At room temperature, the thermal conductivity of h-BN-supported SLG is as high as 1347.3 ± 20.5 Wm-1 K-1, which is about 77% of that for the suspended case, and is more than twice that of the SiO2-supported SLG. Furthermore, we find that the smooth and atomically flat h-BN substrate gives rise to a regular and weak stress distribution in graphene, resulting in a less affected phonon relaxation time and dominant phonon mean free path. We also find that stacking and rotation significantly impacts the thermal transport in h-BN-supported graphene. Our study provides valuable insights towards the design of graphene devices on realistic substrate for high performance heat dissipation applications.

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene

DOE PAGES

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib; ...

2015-03-24

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO₂/Si substrates using transverse shear microscope.more » We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.« less

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO₂/Si substrates using transverse shear microscope.more » We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.« less

HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

DOE Office of Scientific and Technical Information (OSTI.GOV)

John D. Bess; Barbara H. Dolphin; James W. Sterbentz

2013-03-01

In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters.more » Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.« less

HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

DOE Office of Scientific and Technical Information (OSTI.GOV)

John D. Bess; Barbara H. Dolphin; James W. Sterbentz

2012-03-01

In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters.more » Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.« less

Design of a fuel element for a lead-cooled fast reactor

NASA Astrophysics Data System (ADS)

Sobolev, V.; Malambu, E.; Abderrahim, H. Aït

2009-03-01

The options of a lead-cooled fast reactor (LFR) of the fourth generation (GEN-IV) reactor with the electric power of 600 MW are investigated in the ELSY Project. The fuel selection, design and optimization are important steps of the project. Three types of fuel are considered as candidates: highly enriched Pu-U mixed oxide (MOX) fuel for the first core, the MOX containing between 2.5% and 5.0% of the minor actinides (MA) for next core and Pu-U-MA nitride fuel as an advanced option. Reference fuel rods with claddings made of T91 ferrite-martensitic steel and two alternative fuel assembly designs (one uses a closed hexagonal wrapper and the other is an open square variant without wrapper) have been assessed. This study focuses on the core variant with the closed hexagonal fuel assemblies. Based on the neutronic parameters provided by Monte-Carlo modeling with MCNP5 and ALEPH codes, simulations have been carried out to assess the long-term thermal-mechanical behaviour of the hottest fuel rods. A modified version of the fuel performance code FEMAXI-SCK-1, adapted for fast neutron spectrum, new fuels, cladding materials and coolant, was utilized for these calculations. The obtained results show that the fuel rods can withstand more than four effective full power years under the normal operation conditions without pellet-cladding mechanical interaction (PCMI). In a variant with solid fuel pellets, a mild PCMI can appear during the fifth year, however, it remains at an acceptable level up to the end of operation when the peak fuel pellet burnup ∼80 MW d kg-1 of heavy metal (HM) and the maximum clad damage of about 82 displacements per atom (dpa) are reached. Annular pellets permit to delay PCMI for about 1 year. Based on the results of this simulation, further steps are envisioned for the optimization of the fuel rod design, aiming at achieving the fuel burnup of 100 MW d kg-1 of HM.

Multi-object detection and tracking technology based on hexagonal opto-electronic detector

NASA Astrophysics Data System (ADS)

Song, Yong; Hao, Qun; Li, Xiang

2008-02-01

A novel multi-object detection and tracking technology based on hexagonal opto-electronic detector is proposed, in which (1) a new hexagonal detector, which is composed of 6 linear CCDs, has been firstly developed to achieve the field of view of 360 degree, (2) to achieve the detection and tracking of multi-object with high speed, the object recognition criterions of Object Signal Width Criterion (OSWC) and Horizontal Scale Ratio Criterion (HSRC) are proposed. In this paper, Simulated Experiments have been carried out to verify the validity of the proposed technology, which show that the detection and tracking of multi-object can be achieved with high speed by using the proposed hexagonal detector and the criterions of OSWC and HSRC, indicating that the technology offers significant advantages in Photo-electric Detection, Computer Vision, Virtual Reality, Augment Reality, etc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range frommore » −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.« less

7-Hexagon Multifocal Electroretinography for an Objective Functional Assessment of the Macula in 14 Seconds.

PubMed

Schönbach, Etienne M; Chaikitmongkol, Voraporn; Annam, Rachel; McDonnell, Emma C; Wolfson, Yulia; Fletcher, Emily; Scholl, Hendrik P N

2017-01-01

We present the multifocal electroretinogram (mfERG) with a 7-hexagon array as an objective test of macular function that can be recorded in 14 s. We provide normal values and investigate its reproducibility and validity. Healthy participants underwent mfERG testing according to International Society for Clinical Electrophysiology of Vision (ISCEV) standards using the Espion Profile/D310 multifocal ERG system (Diagnosys, LLC, Lowell, MA, USA). One standard recording of a 61-hexagon array and 2 repeated recordings of a custom 7-hexagon array were obtained. A total of 13 subjects (mean age 46.9 years) were included. The median response densities were 12.5 nV/deg2 in the center and 5.2 nV/deg2 in the periphery. Intereye correlations were strong in both the center (ρCenter = 0.821; p < 0.0001) and the periphery (ρPeriphery = 0.862; p < 0.0001). Intraeye correlations were even stronger: ρCenter = 0.904 with p < 0.0001 and ρPeriphery = 0.955 with p < 0.0001. Bland-Altman plots demonstrated an acceptable retest mean difference in both the center and periphery, and narrow limits of agreement. We found strong correlations of the center (ρCenter = 0.826; p < 0.0001) and periphery (ρPeriphery = 0.848; p < 0.0001), with recordings obtained by the 61-hexagon method. The 7-hexagon mfERG provides reproducible results in agreement with results obtained according to the ISCEV standard. © 2017 S. Karger AG, Basel.

Control over self-assembly of diblock copolymers on hexagonal and square templates for high area density circuit boards.

PubMed

Feng, Jie; Cavicchi, Kevin A; Heinz, Hendrik

2011-12-27

Self-assembled diblock copolymer melts on patterned substrates can induce a smaller characteristic domain spacing compared to predefined lithographic patterns and enable the manufacture of circuit boards with a high area density of computing and storage units. Monte Carlo simulation using coarse-grain models of polystyrene-b-polydimethylsiloxane shows that the generation of high-density hexagonal and square patterns is controlled by the ratio N(D) of the surface area per post and the surface area per spherical domain of neat block copolymer. N(D) represents the preferred number of block copolymer domains per post. Selected integer numbers support the formation of ordered structures on hexagonal (1, 3, 4, 7, 9) and square (1, 2, 5, 7) templates. On square templates, only smaller numbers of block copolymer domains per post support the formation of ordered arrays with significant stabilization energies relative to hexagonal morphology. Deviation from suitable integer numbers N(D) increases the likelihood of transitional morphologies between square and hexagonal. Upon increasing the spacing of posts on the substrate, square arrays, nested square arrays, and disordered hexagonal morphologies with multiple coordination numbers were identified, accompanied by a decrease in stabilization energy. Control over the main design parameter N(D) may allow an up to 7-fold increase in density of spherical block copolymer domains per surface area in comparison to the density of square posts and provide access to a wide range of high-density nanostructures to pattern electronic devices.

L2 Acquisition of Spanish Dative Clitics by English and Dutch Learners

ERIC Educational Resources Information Center

Escobar-Álvarez, M. Ángeles

2017-01-01

This article examines the second language acquisition (SLA) of Spanish dative clitics in clitic doubling (CLD) structures that are closely related to the double object construction (DOC) in English and Dutch. It also addresses the question of how adult English and Dutch speakers learning L2 Spanish in a formal setting develop knowledge and use of…

Two ways to solve, using Lie group analysis, the fundamental valuation equation in the double-square-root model of the term structure

NASA Astrophysics Data System (ADS)

Sinkala, W.

2011-01-01

Two approaches based on Lie group analysis are employed to obtain the closed-form solution of a partial differential equation derived by Francis A. Longstaff [J Financial Econom 1989;23:195-224] for the price of a discount bond in the double-square-root model of the term structure.

Enhanced one-photon double ionization of atoms and molecules in an environment of different species.

PubMed

Stumpf, V; Kryzhevoi, N V; Gokhberg, K; Cederbaum, L S

2014-05-16

The correlated nature of electronic states in atoms and molecules is manifested in the simultaneous emission of two electrons after absorption of a single photon close to the respective threshold. Numerous observations in atoms and small molecules demonstrate that the double ionization efficiency close to threshold is rather small. In this Letter we show that this efficiency can be dramatically enhanced in the environment. To be specific, we concentrate on the case where the species in question has one or several He atoms as neighbors. The enhancement is achieved by an indirect process, where a He atom of the environment absorbs a photon and the resulting He(+) cation is neutralized fast by a process known as electron transfer mediated decay, producing thereby doubly ionized species. The enhancement of the double ionization is demonstrated in detail for the example of the Mg · He cluster. We show that the double ionization cross section of Mg becomes 3 orders of magnitude larger than the respective cross section of the isolated Mg atom. The impact of more neighbors is discussed and the extension to other species and environments is addressed.

Investigation on structural, thermal, optical and sensing properties of meta-stable hexagonal MoO(3) nanocrystals of one dimensional structure.

PubMed

Chithambararaj, Angamuthuraj; Bose, Arumugam Chandra

2011-01-01

Hexagonal molybdenum oxide (h-MoO(3)) was synthesized by a solution based chemical precipitation technique. Analysis by X-ray diffraction (XRD) confirmed that the as-synthesized powder had a metastable hexagonal structure. The characteristic vibrational band of Mo-O was identified from Fourier transform infrared spectroscopy (FT-IR). Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images clearly depicted the morphology and size of h-MoO(3.) The morphology study showed that the product comprises one-dimensional (1D) hexagonal rods. From the electron energy loss spectroscopy (EELS) measurement, the elemental composition was investigated and confirmed from the characteristic peaks of molybdenum and oxygen. Thermogravimetric (TG) analysis on metastable MoO(3) revealed that the hexagonal phase was stable up to 430 °C and above this temperature complete transformation into a highly stable orthorhombic phase was achieved. The optical band gap energy was estimated from the Kubelka-Munk (K-M) function and was found to be 2.99 eV. Finally, the ethanol vapor-sensing behavior was investigated and the sensing response was found to vary linearly as a function of ethanol concentration in the parts per million (ppm) range.

On the buckling of hexagonal boron nitride nanoribbons via structural mechanics

NASA Astrophysics Data System (ADS)

Giannopoulos, Georgios I.

2018-03-01

Monolayer hexagonal boron nitride nanoribbons have similar crystal structure as graphene nanoribbons, have excellent mechanical, thermal insulating and dielectric properties and additionally present chemical stability. These allotropes of boron nitride can be used in novel applications, in which graphene is not compatible, to achieve remarkable performance. The purpose of the present work is to provide theoretical estimations regarding the buckling response of hexagonal boron nitride monolayer under compressive axial loadings. For this reason, a structural mechanics method is formulated which employs the exact equilibrium atomistic structure of the specific two-dimensional nanomaterial. In order to represent the interatomic interactions appearing between boron and nitrogen atoms, the Dreiding potential model is adopted which is realized by the use of three-dimensional, two-noded, spring-like finite elements of appropriate stiffness matrices. The critical compressive loads that cause the buckling of hexagonal boron nitride nanoribbons are computed with respect to their size and chirality while some indicative buckled shapes of them are illustrated. Important conclusions arise regarding the effect of the size and chirality on the structural stability of the hexagonal boron nitride monolayers. An analytical buckling formula, which provides good fitting of the numerical outcome, is proposed.

Polarization-free integrated gallium-nitride photonics

PubMed Central

Bayram, C.; Liu, R.

2017-01-01

Gallium Nitride (GaN) materials are the backbone of emerging solid state lighting. To date, GaN research has been primarily focused on hexagonal phase devices due to the natural crystallization. This approach limits the output power and efficiency of LEDs, particularly in the green spectrum. However, GaN can also be engineered to be in cubic phase. Cubic GaN has a lower bandgap (~200 meV) than hexagonal GaN that enables green LEDs much easily. Besides, cubic GaN has more isotropic properties (smaller effective masses, higher carrier mobility, higher doping efficiency, and higher optical gain than hexagonal GaN), and cleavage planes. Due to phase instability, however, cubic phase materials and devices have remained mostly unexplored. Here we review a new method of cubic phase GaN generation: Hexagonal-to-cubic phase transition, based on novel nano-patterning. We report a new crystallographic modelling of this hexagonal-to-cubic phase transition and systematically study the effects of nano-patterning on the GaN phase transition via transmission electron microscopy and electron backscatter diffraction experiments. In summary, silicon-integrated cubic phase GaN light emitters offer a unique opportunity for exploration in next generation photonics. PMID:29307953

Synthesis of hexagonal ultrathin tungsten oxide nanowires with diameters below 5 nm for enhanced photocatalytic performance

NASA Astrophysics Data System (ADS)

Lu, Huidan; Zhu, Qin; Zhang, Mengying; Yan, Yi; Liu, Yongping; Li, Ming; Yang, Zhishu; Geng, Peng

2018-04-01

Semiconductor with one dimension (1D) ultrathin nanostructure has been proved to be a promising nanomaterial in photocatalytic field. Great efforts were made on preparation of monoclinic ultrathin tungsten oxide nanowires. However, non-monoclinic phase tungsten oxides with 1D ultrathin structure, especially less than 5 nm width, have not been reported. Herein, we report the synthesis of hexagonal ultrathin tungsten oxide nanowires (U-WOx NW) by modified hydrothermal method. Microstructure characterization showed that U-WOx NW have the diameters of 1-3 nm below 5 nm and are hexagonal phase sub-stoichiometric WOx. U-WOx NW show absorption tail in the visible and near infrared region due to oxygen vacancies. For improving further photocatalytic performance, Ag co-catalyst was grown directly onto U-WOx NW surface by in situ redox reaction. Photocatalytic measurements revealed hexagonal U-WOx NW have better photodegradation activity, compared with commercial WO3(C-WO3) and oxidized U-WOx NW, ascribe to larger surface area, short diffusion length of photo-generated charge carriers and visible absorption of oxygen-vacancy-rich hexagonal ultrathin nanostructures. Moreover, the photocatalytic activity and stability of U-WOx NW using Ag co-catalyst were further improved.

Circles and Hexagons

NASA Image and Video Library

2017-10-09

Saturn's cloud belts generally move around the planet in a circular path, but one feature is slightly different. The planet's wandering, hexagon-shaped polar jet stream breaks the mold -- a reminder that surprises lurk everywhere in the solar system. This atmospheric feature was first observed by the Voyager mission in the early 1980s, and was dubbed "the hexagon." Cassini's visual and infrared mapping spectrometer was first to spy the hexagon during the mission, since it could see the feature's outline while the pole was still immersed in wintry darkness. The hexagon became visible to Cassini's imaging cameras as sunlight returned to the northern hemisphere. This view looks toward the northern hemisphere of Saturn -- in summer when this view was acquired -- from above 65 degrees north latitude. The image was taken with the Cassini spacecraft wide-angle camera on June 28, 2017 using a spectral filter which preferentially admits wavelengths of near-infrared light centered at 752 nanometers. The view was acquired at a distance of approximately 536,000 miles (862,000 kilometers) from Saturn. Image scale is 32 miles (52 kilometers) per pixel. The Cassini spacecraft ended its mission on Sept. 15, 2017. https://photojournal.jpl.nasa.gov/catalog/PIA21348

Cubic ice and large humidity with respect to ice in cold cirrus clouds

NASA Astrophysics Data System (ADS)

Bogdan, A.; Loerting, T.

2009-04-01

Recently several studies have reported about the possible formation of cubic ice in upper-tropospheric cirrus ice clouds and its role in the observed elevated relative humidity with respect to hexagonal ice, RHi, within the clouds. Since cubic ice is metastable with respect to stable hexagonal ice, its vapour pressure is higher. A key issue in determining the ratio of vapour pressures of cubic ice Pc and hexagonal ice Ph is the enthalpy of transformation from cubic to hexagonal ice Hc→h. By dividing the two integrated forms of the Clausius-Clapeyron equation for cubic ice and hexagonal ice, one obtains the relationship (1): ln Pc-- ln P*c-=--(Hc→h--) Ph P*h R 1T-- 1T* (1) from which the importance of Hc→h is evident. In many literature studies the approximation (2) is used: ln Pc-= Hc-→h. Ph RT (2) Using this approximated form one can predict the ratio of vapour pressures by measuring Hc→h. Unfortunately, the measurement of Hc→h is difficult. First, the enthalpy difference is very small, and the transition takes place over a broad temperature range, e.g., between 230 K and 260 K in some of our calorimetry experiments. Second, cubic ice (by contrast to hexagonal ice) can not be produced as a pure crystal. It always contains hexagonal stacking faults, which are evidenced by the (111)-hexagonal Bragg peak in the powder diffractogram. If the number of hexagonal stacking faults in cubic ice is high, then one could even consider this material as hexagonal ice with cubic stacking faults. Using the largest literature value of the change of enthalpy of transformation from cubic to hexagonal ice, Hc→h ? 160 J/mol, Murphy and Koop (2005) calculated that Pc would be ~10% higher than that of hexagonal ice Phat 180 K - 190 K, which agrees with the measurements obtained later by Shilling et al. (2006). Based on this result Shilling et al. concluded that "the formation of cubic ice at T < 202 K may significantly contribute to the persistent in-cloud water supersaturations" in the upper-tropospheric cold cirrus clouds. Using instead the value of Hc→h ? 50 J/mol (Handa et al., 1986; Mayer and Hallbrucker, 1987) the calculation gives that Pc is only ~3% larger than that of Ph. Recently it has been reported that emulsified water droplets freeze to cubic ice when being cooled at a rate of 10 K/min (Murray and Bertram, 2006,). We prepared emulsified droplets using the same emulsification technique and studied them with a differential scanning calorimeter (DSC) between 278 and 180 K using a scanning rate of 10 K/min. During the warming of the samples we observed a very broad, tiny exothermal peak approximately between 230 and 260 K. Kohl et al. (2000) observed exothermal peak at ~230 K during the warming at 30 K/min of several samples of hyperquenched glassy water (HGW) prepared at temperature between 130 and 190 K. They attributed this peak to the cubic-to-hexagonal ice transition and estimated Hc→h to be between ~33 and 75 J/mol. Johari (2005) used the value of Hc→h ? 37 J/mol. Assuming that in our case the broad peak between 230 and 260 K is also due to the cubic-to-hexagonal ice transition we obtained approximately between 10 and 25 J/mol for Hc→h. This low enthalpy of transformation suggests that cubic ice in the atmosphere contains many hexagonal stacking faults. Using these values of Hc→h for cubic ice as produced at atmospheric cooling rates, the above mentioned formula gives that Pc is larger than that of Ph only by ~1%. We, therefore, suggest that the difference in the water vapor pressures between ice Ic and ice Ih is small and does not play a significant role in the elevation of RHi in cold cirrus clouds. Murphy, D. M., and T. Koop (2005), Q. J. R. Meteorol. Soc. 131, 1539-1565. Shilling, J. E. et al. (2006). Geophys. Res. Lett. 33, L17801, doi:1029/2006GL026671. Handa, P. Y., D. D. Klug, and E. Whalley (1986). J. Chem. Phys. 84, 7009-7010. Mayer, E., and A. Hallbrucker (1987), Nature, 325, 601-602. Murray, B. J. and A. K. Bertram (2006), Phys. Chem. Chem. Phys. 8, 186-192. Kohl, I., E. Mayer, and A. Hallbrucker (2000), Phys. Chem. Chem. Phys. 2, 1579-1586. G. P. Johari, (2005), J. Chem. Phys. 122, 194504.

Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory... and back

NASA Astrophysics Data System (ADS)

Atmane, Kahina Aït; Michel, Carine; Piquemal, Jean-Yves; Sautet, Philippe; Beaunier, Patricia; Giraud, Marion; Sicard, Mickaël; Nowak, Sophie; Losno, Rémi; Viau, Guillaume

2014-02-01

The polyol process is one of the few methods allowing the preparation of metal nanoparticles in solution. Hexagonal close packed monocrystalline Co nanorods are easily obtained in basic 1,2-butanediol at 448 K after a few minutes using a Co(ii) dicarboxylate precursor. By using a combined experimental and theoretical approach, this study aims at a better understanding of the growth of anisotropic cobalt ferromagnetic nanoparticles by the polyol process. The growth of Co nanorods along the c axis of the hexagonal system was clearly evidenced by transmission electron microscopy, while the mean diameter was found to be almost constant at about 15 nm. Powder X-ray diffraction data showed that metallic cobalt was generated at the expense of a non-reduced solid lamellar intermediate phase which can be considered as a carboxylate ligand reservoir. Density functional theory calculations combined with a thermodynamic approach unambiguously showed that the main parameter governing the shape of the objects is the chemical potential of the carboxylate ligand: the crystal habit was deeply modified from rods to platelets when increasing the concentration of the ligand, i.e. its chemical potential. The approach presented in this study could be extended to a large number of particle types and growth conditions, where ligands play a key role in determining the particle shape.The polyol process is one of the few methods allowing the preparation of metal nanoparticles in solution. Hexagonal close packed monocrystalline Co nanorods are easily obtained in basic 1,2-butanediol at 448 K after a few minutes using a Co(ii) dicarboxylate precursor. By using a combined experimental and theoretical approach, this study aims at a better understanding of the growth of anisotropic cobalt ferromagnetic nanoparticles by the polyol process. The growth of Co nanorods along the c axis of the hexagonal system was clearly evidenced by transmission electron microscopy, while the mean diameter was found to be almost constant at about 15 nm. Powder X-ray diffraction data showed that metallic cobalt was generated at the expense of a non-reduced solid lamellar intermediate phase which can be considered as a carboxylate ligand reservoir. Density functional theory calculations combined with a thermodynamic approach unambiguously showed that the main parameter governing the shape of the objects is the chemical potential of the carboxylate ligand: the crystal habit was deeply modified from rods to platelets when increasing the concentration of the ligand, i.e. its chemical potential. The approach presented in this study could be extended to a large number of particle types and growth conditions, where ligands play a key role in determining the particle shape. Electronic supplementary information (ESI) available: Gas chromatograms of: (i) the as-received 1,2-butanediol solvent, (ii) the solvent treated under reflux in air after 24 h and (iii) the liquid phase after 10 min reaction at 448 K; theoretical results showing that the Co (011&cmb.macr;0) surface restructures itself into a Co (101&cmb.macr;0) surface for a 12-layer slab; adsorption modes of 1,2-butanediol on Co (101&cmb.macr;0) and (0001) surfaces. See DOI: 10.1039/c3nr03686c

Epitaxial growth and photoluminescence of hexagonal CdS 1- xSe x alloy films

NASA Astrophysics Data System (ADS)

Grün, M.; Gerlach, H.; Breitkopf, Th.; Hetterich, M.; Reznitsky, A.; Kalt, H.; Klingshirn, C.

1995-01-01

CdSSe ternary alloy films were grown on GaAs(111) by hot-wall beam epitaxy. The hexagonal crystal phase is obtained. The composition varies from 0 to 40% selenium. Luminescence spectroscopy at low temperatures shows a dominant effect by alloy disorder. Localization of carriers, for example, is still observed at a pulsed optical excitation density of 6 mJ/cm 2. The overall quality of the CdSSe films is sufficient to use them as buffer layers for the growth of hexagonal superlattices.

Copper vapor-assisted growth of hexagonal graphene domains on silica islands

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jun; Que, Yande; Jiang, Lili

2016-07-11

Silica (SiO{sub 2}) islands with a dendritic structure were prepared on polycrystalline copper foil, using silane (SiH{sub 4}) as a precursor, by annealing at high temperature. Assisted by copper vapor from bare sections of the foil, single-layer hexagonal graphene domains were grown directly on the SiO{sub 2} islands by chemical vapor deposition. Scanning electron microscopy, atomic force microscopy, Raman spectra, and X-ray photoelectron spectroscopy confirm that hexagonal graphene domains, each measuring several microns, were synthesized on the silica islands.

Investigating the development of double-peak subauroral ion drift (DSAID)

NASA Astrophysics Data System (ADS)

Horvath, Ildiko; Lovell, Brian C.

2017-04-01

This study focuses on the newly described ionospheric feature, called double-peak subauroral ion drift (DSAID), which is a subclass of the well-known single-peak SAID. Double-layer Region 2 (R2) field aligned currents (FACs) could be the main driver of DSAID. Our aim is to gain new insights into the development of DSAID during its two-stage progression. Observational results are provided by five scenarios, each demonstrating a certain progression sequence of DSAID. Results show that SAID/DSAID occurred during flux transfer events and was accompanied by flow channels (FCs) associated with dayside magnetopause (FC-2) and nightside magnetotail (FC-3) reconnections, with westward electrojet (eastward FC), and with auroral streamers (FC-4). In the premidnight magnetic local time (MLT) sector of stage 2, DSAID development was due to the short-circuiting of the reconnection-injected plasma jets during substorms or pseudobreakups. Thus, the related ring current pressure buildup enhanced the downward R2 FACs leading to double/multiple circuits forming double-layer R2 FACs. During the midnight MLT hours of stage 2, DSAID development was closely related to the westward traveling surge (WTS)/substorm current wedge (SCW). WTS/SCW-related strong upward R1 FACs closed with meriodional currents producing eastward and downward (i.e., downward R2 FAC-style) return currents enhancing the downward R2 FACs and thus leading to double/multiple circuits forming double-layer R2 FACs. Auroral streamers/FC-4 represent a substorm substructure and their occurrence with DSAID after stage 2 demonstrates that this substructure occasionally includes DSAID. Our results demonstrate also that the short-circuited system underlying SAID/DSAID acted sometimes as a current generator and sometimes as a voltage generator.