Magnetostriction of Hexagonal HoMnO3 and YMnO3 Single Crystals

Science.gov (United States)

Pavlovskii, N. S.; Dubrovskii, A. A.; Nikitin, S. E.; Semenov, S. V.; Terent'ev, K. Yu.; Shaikhutdinov, K. A.

2018-03-01

We report on the magnetostriction of hexagonal HoMnO3 and YMnO3 single crystals in a wide range of applied magnetic fields (up to H = 14 T) at all possible combinations of the mutual orientations of magnetic field H and magnetostriction Δ L/L. The measured Δ L/L( H, T) data agree well with the magnetic phase diagram of the HoMnO3 single crystal reported previously by other authors. It is shown that the nonmonotonic behavior of magnetostriction of the HoMnO3 crystal is caused by the Ho3+ ion; the magnetic moment of the Mn3+ ion parallel to the hexagonal crystal axis. The anomalies established from the magnetostriction measurements of HoMnO3 are consistent with the phase diagram of these compounds. For the isostructural YMnO3 single crystal with a nonmagnetic rare-earth ion, the Δ L/L( H, T) dependences are described well by a conventional quadratic law in a wide temperature range (4-100 K). In addition, the magnetostriction effect is qualitatively estimated with regard to the effect of the crystal electric field on the holmium ion.

Synthesis and magnetic properties of hexagonal Y(Mn,Cu)O3 multiferroic materials

International Nuclear Information System (INIS)

Jeuvrey, L.; Peña, O.; Moure, A.; Moure, C.

2012-01-01

Single-phase hexagonal-type solid solutions based on the multiferroic YMnO 3 material were synthesized by a modified Pechini process. Copper doping at the B-site (YMn 1−x Cu x O 3 ; x 1+y MnO 3 ; y 3+ two-dimensional lattice. The magnetic transition at T N decreases from 70 K down to 49 K, when x(Cu) goes from 0 to 15 at%. Weak ferromagnetic Mn 3+ –Mn 4+ interactions created by the substitution of Mn 3+ by Cu 2+ , are visible through the coercive field and spontaneous magnetization but do not modify the overall magnetic frustration. Presence of Mn 3+ –Mn 4+ pairs leads to an increase of the electrical conductivity due to thermally-activated small-polaron hopping mechanisms. Results show that local ferromagnetic interactions can coexist within the frustrated state in the hexagonal polar structure. - Highlights: ► Hexagonal-type solid solutions of Y(Mn,Cu)O 3 synthesized by Pechini process. ► Chemical substitution at B site inhibits geometrical magnetic frustration. ► Magnetic transition decreases with Cu-doping. ► Local ferromagnetic Mn–Mn interactions coexist with the frustrated state.

Structural, magnetic and electrical properties of the hexagonal ferrites MFeO3 (M=Y, Yb, In)

International Nuclear Information System (INIS)

Downie, Lewis J.; Goff, Richard J.; Kockelmann, Winfried; Forder, Sue D.; Parker, Julia E.; Morrison, Finlay D.; Lightfoot, Philip

2012-01-01

The hexagonal ferrites MFeO 3 (M=Y, Yb, In) have been studied using a combination of neutron and X-ray powder diffraction, magnetic susceptibility, dielectric measurements and 57 Fe Mössbauer spectroscopy. This study confirms the previously reported crystal structure of InFeO 3 (YAlO 3 structure type, space group P6 3 /mmc), but YFeO 3 and YbFeO 3 both show a lowering of symmetry to at most P6 3 cm (ferrielectric YMnO 3 structure type). However, Mössbauer spectroscopy shows at least two distinct Fe sites for both YFeO 3 and YbFeO 3 and we suggest that the best model to rationalise this involves phase separation into more than one similar hexagonal YMnO 3 -like phase. Rietveld analysis of the neutron diffraction data was carried out using two hexagonal phases as a simplest case scenario. In both YFeO 3 and YbFeO 3 , distinct dielectric anomalies are observed near 130 K and 150 K, respectively. These are tentatively correlated with weak anomalies in magnetic susceptibility and lattice parameters, for YFeO 3 and YbFeO 3 , respectively, which may suggest a weak magnetoelectric effect. Comparison of neutron and X-ray powder diffraction shows evidence of long-range magnetic order in both YFeO 3 and YbFeO 3 at low temperatures. Due to poor sample crystallinity, the compositional and structural effects underlying the phase separation and possible magnetoelectric phenomena cannot be ascertained. - Graphical abstract: Hexagonal MFeO 3 (M=Y, Yb) exhibit phase separation into two YMnO 3 -like phases. Variable temperature crystallographic, electrical and magnetic studies suggest weak correlations between electrical and magnetic responses and long-range magnetic order at low temperature. Highlights: ► Multi-technique study of multiferroic hexagonal MFeO 3 . ► Phase separation into two similar hexagonal phases. ► Weak coupling of electrical and magnetic responses. ► Long-range magnetic order at low T.

Manifestations of Kitaev physics in thermodynamic properties of hexagonal iridates and α-RuCl3

Science.gov (United States)

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.

DFT study of the hexagonal high-entropy alloy fission product system

Energy Technology Data Exchange (ETDEWEB)

King, D.J.M., E-mail: daniel.miks@live.com [School of Electrical Engineering, University of New South Wales, Kensington, 2052, NSW (Australia); Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia); Burr, P.A.; Obbard, E.G. [School of Electrical Engineering, University of New South Wales, Kensington, 2052, NSW (Australia); Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia); Middleburgh, S.C. [Westinghouse Electric Sweden AB, SE-721 63, Västerås (Sweden); Department of Materials, Imperial College London, South Kensington, London, SW7 2AZ (United Kingdom); KTH Royal Institute of Technology, Reactor Physics, 106 91 Stockholm (Sweden)

2017-05-15

The metallic phase fission product containing Mo-Pd-Rh-Ru-Tc can be described as a hexagonal high-entropy alloy (HEA) and is thus investigated using atomic scale simulation techniques relevant to HEAs. Contrary to previous assumptions, the removal of Tc from the system to form the Mo-Pd-Rh-Ru analog is predicted to reduce the stability of the solid solution to the point that σ-Mo{sub 5}Ru{sub 3} may precipitate out at typical fuel operating temperatures. The drive for segregation is attributed to the increased stability of the solid solution with the ejection of Mo and Ru. When Tc is included in the system, a single phase hexagonal solid solution is expected to form for a wider range of compositions. Furthermore, when cooled below 700 °C, this single phase solid solution is predicted to transition to a partially ordered structure. Future studies using the Tc-absent analogue will need to take these structural and chemical deliberations into consideration.

Computation of 3D neutron fluxes in one pin hexagonal cell

International Nuclear Information System (INIS)

Prabha, Hem; Marleau, Guy

2013-01-01

Highlights: ► Computations of 3D neutron fluxes in one pin hexagonal cell is performed by Carlvik’s method of collision probability. ► Carlvik’s method requires computation of track lengths in the geometry. ► Equations are developed to compute tracks, in 2D and 3D, in hexagons and are implemented in a program HX7. ► The program HX7 is implemented in NXT module of the code DRAGON, where tracks in pins are computed. ► The tracks are plotted and fluxes are compared with the EXCELT module of the code DRAGON. - Abstract: In this paper we are presenting the method of computation of three dimensional (3D) neutron fluxes in one pin hexagonal cell. Carlvik’s collision probability method of solving neutron transport equation for computing fluxes has been used here. This method can consider exact geometrical details of the given geometry. While using this method, track length computations are required to be done. We have described here the method of computing tracks in one 3D hexagon. A program HX7 has been developed for this purpose. This program has been implemented in the NXT module of the code DRAGON, where tracks in the pins are computed. For computing tracks in 3D, first we use the tracks computed in the two dimensions (2D) and then we project them in the third dimension. We have developed equations for this purpose. In both the regions, fuel pin as well as in the moderator surrounding the pin the fluxes are assumed to be uniform. A uniform source is assumed in the moderator region. Reflecting boundary conditions are applied on all the sides as well as on the top and bottom surfaces. One group 2D and 3D fluxes are compared with the respective results obtained by the EXCELT module of DRAGON. To check the computations, tracks are plotted and errors in the computations are obtained. It is observed by using both the modules EXCELT and NXT that the fluxes in the pins converge faster and in the moderator region fluxes converge very slowly

Robust half-metallicity of hexagonal SrNiO_3

International Nuclear Information System (INIS)

Chen, Gao-Yuan; Ma, Chun-Lan; Chen, Da; Zhu, Yan

2016-01-01

In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO_3 (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO_3) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO_3 is a ferromagnetic half-metal. The charge density map shows a high degree of ionic bonding between Sr and other atoms. Meanwhile, a covalent-bonding Ni–O–Ni–O–Ni chain is observed. The spin density contour of SrNiO_3 further indicates that the magnetic interaction between Ni atoms mediated by O is semicovalent exchange. The density of states are examined to explore the unusual indirect magnetic-exchange mechanism. Corresponding to the total energies results, a robust half-metallic character is observed, suggesting a promising giant magneto-optical Kerr property of the material. The partial density of states are further examined to explore the origin of ferromagnetic half-metallicity. The O atoms are observed to have larger contribution at fermi level than Ni atoms to the spin-polarized states, demonstrating that O atoms play a critical role in ferromagnetic half-metallicity of SrNiO_3. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is. - Graphical abstract: (a) The total energy as a function of the lattice constant a for hexagonal SrNiO3 with various magnetic phases. (b) The total electronic density of states for hexagonal SrNiO_3 with FM configuration from GGA+U calculations. (c) Total electron-density distribution in the (110) plane. The colors gradually change from cyan (through pink) to yellow corresponding to charge density value from 0 to 4.0. (d) The magnetization density map in the (110) plane. The colors range from blue (through green) to red corresponding to magnetization density value from −0.15 to 0.45. Black and white contours stand for positive and negative values, respectively. - Highlights: • Hexagonal Sr

Synthesis and magnetic properties of hexagonal Y(Mn,Cu)O{sub 3} multiferroic materials

Energy Technology Data Exchange (ETDEWEB)

Jeuvrey, L., E-mail: laurent.jeuvrey@univ-rennes1.fr [Sciences Chimiques de Rennes, UMR-CNRS 6226, Universite de Rennes 1, 35042 Rennes cedex (France); Pena, O. [Sciences Chimiques de Rennes, UMR-CNRS 6226, Universite de Rennes 1, 35042 Rennes cedex (France); Moure, A.; Moure, C. [Electroceramics Department, Instituto de Ceramica y Vidrio, CSIC, C/Kelsen 5, 28049, Madrid (Spain)

2012-03-15

Single-phase hexagonal-type solid solutions based on the multiferroic YMnO{sub 3} material were synthesized by a modified Pechini process. Copper doping at the B-site (YMn{sub 1-x}Cu{sub x}O{sub 3}; x<0.15) and self-doping at the A-site (Y{sub 1+y}MnO{sub 3}; y<0.10) successfully maintained the hexagonal structure. Self-doping was limited to y(Y)=2 at% and confirmed that excess yttrium avoids formation of ferromagnetic manganese oxide impurities but creates vacancies at the Mn site. Chemical substitution at the B-site inhibits the geometrical frustration of the Mn{sup 3+} two-dimensional lattice. The magnetic transition at T{sub N} decreases from 70 K down to 49 K, when x(Cu) goes from 0 to 15 at%. Weak ferromagnetic Mn{sup 3+}-Mn{sup 4+} interactions created by the substitution of Mn{sup 3+} by Cu{sup 2+}, are visible through the coercive field and spontaneous magnetization but do not modify the overall magnetic frustration. Presence of Mn{sup 3+}-Mn{sup 4+} pairs leads to an increase of the electrical conductivity due to thermally-activated small-polaron hopping mechanisms. Results show that local ferromagnetic interactions can coexist within the frustrated state in the hexagonal polar structure. - Highlights: Black-Right-Pointing-Pointer Hexagonal-type solid solutions of Y(Mn,Cu)O{sub 3} synthesized by Pechini process. Black-Right-Pointing-Pointer Chemical substitution at B site inhibits geometrical magnetic frustration. Black-Right-Pointing-Pointer Magnetic transition decreases with Cu-doping. Black-Right-Pointing-Pointer Local ferromagnetic Mn-Mn interactions coexist with the frustrated state.

On the buckling of hexagonal boron nitride nanoribbons via structural mechanics

Science.gov (United States)

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.

Domain wall conductivity in semiconducting hexagonal ferroelectric TbMnO3 thin films

International Nuclear Information System (INIS)

Kim, D J; Gruverman, A; Connell, J G; Seo, S S A

2016-01-01

Although enhanced conductivity of ferroelectric domain boundaries has been found in BiFeO 3 and Pb(Zr,Ti)O 3 films as well as hexagonal rare-earth manganite single crystals, the mechanism of the domain wall conductivity is still under debate. Using conductive atomic force microscopy, we observe enhanced conductance at the electrically-neutral domain walls in semiconducting hexagonal ferroelectric TbMnO 3 thin films where the structure and polarization direction are strongly constrained along the c-axis. This result indicates that domain wall conductivity in ferroelectric rare-earth manganites is not limited to charged domain walls. We show that the observed conductivity in the TbMnO 3 films is governed by a single conduction mechanism, namely, the back-to-back Schottky diodes tuned by the segregation of defects. (paper)

Acoustic phonons in the hexagonal perovskite CsNiCl3 around the Gamma-point

DEFF Research Database (Denmark)

Visser, D.; Monteith, A.R.; Rønnow, H.M.

2000-01-01

The acoustic phonon dispersion curves of the hexagonal perovskite CsNiCl3 were measured at room temperature in the vicinity of the Gamma-point along the [0 0 1] and [1 1 0] directions. The derived velocity of sound values for the longitudinal and transverse acoustic phonons are compared with the ......The acoustic phonon dispersion curves of the hexagonal perovskite CsNiCl3 were measured at room temperature in the vicinity of the Gamma-point along the [0 0 1] and [1 1 0] directions. The derived velocity of sound values for the longitudinal and transverse acoustic phonons are compared...

Synthesis of hexagonal ultrathin tungsten oxide nanowires with diameters below 5 nm for enhanced photocatalytic performance

Science.gov (United States)

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.

Growth and Brilliant Photo-Emission of Crystalline Hexagonal Column of Alq3 Microwires

Directory of Open Access Journals (Sweden)

Seokho Kim

2018-03-01

Full Text Available We report the growth and nanoscale luminescence characteristics of 8-hydroxyquinolinato aluminum (Alq3 with a crystalline hexagonal column morphology. Pristine Alq3 nanoparticles (NPs were prepared using a conventional reprecipitation method. Crystal hexagonal columns of Alq3 were grown by using a surfactant-assisted self-assembly technique as an adjunct to the aforementioned reprecipitation method. The formation and structural properties of the crystalline and non-crystalline Alq3 NPs were analyzed with scanning electron microscopy and X-ray diffraction. The nanoscale photoluminescence (PL characteristics and the luminescence color of the Alq3 single NPs and their crystal microwires (MWs were evaluated from color charge-coupled device images acquired using a high-resolution laser confocal microscope. In comparison with the Alq3 NPs, the crystalline MWs exhibited a very bright and sharp emission. This enhanced and sharp emission from the crystalline Alq3 single MWs originated from effective π-π stacking of the Alq3 molecules due to strong interactions in the crystalline structure.

Magnetocaloric properties of the hexagonal HoMnO{sub 3} single crystal revisited

Energy Technology Data Exchange (ETDEWEB)

Balli, M., E-mail: Mohamed.balli@Usherbrooke.ca [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Roberge, B.; Vermette, J.; Jandl, S. [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Fournier, P. [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Canadian Institute for Advanced Research, Toronto, Ontario, Canada M5G 1Z8 (Canada); Gospodinov, M.M. [Institute of Solid State Physics, Bulgarian Academy of Science, Sofia 1184 (Bulgaria)

2015-12-01

Magnetic and magnetocaloric properties of the hexagonal HoMnO{sub 3} single crystal have been revisited. It was found that the magnetocaloric effect shown by HoMnO{sub 3} strongly depends on the crystal orientation in respect to the applied magnetic field. Consequently, a large thermal effect can be induced by spinning the single crystal HoMnO{sub 3} around the a (or b) axis in a constant magnetic field instead of the conventional magnetization–demagnetization process. Under 7 T, the maximum rotating entropy change was evaluated to be about 8 J/kg K. The associated adiabatic temperature change reaches a value of about 5 K. These values are comparable to those of the other oxides exhibiting a large rotating magnetocaloric effect. The presence of both conventional and rotating thermal effects makes the hexagonal HoMnO{sub 3} more interesting from a practical point of view.

Solution of 2D and 3D hexagonal geometry benchmark problems by using the finite element diffusion code DIFGEN

International Nuclear Information System (INIS)

Gado, J.

1986-02-01

The four group, 2D and 3D hexagonal geometry HTGR benchmark problems and a 2D hexagonal geometry PWR (WWER) benchmark problem have been solved by using the finite element diffusion code DIFGEN. The hexagons (or hexagonal prisms) were subdivided into first order or second order triangles or quadrilaterals (or triangular or quadrilateral prisms). In the 2D HTGR case of the number of the inserted absorber rods was also varied (7, 6, 0 or 37 rods). The calculational results are in a good agreement with the results of other calculations. The larger systematic series of DIFGEN calculations have given a quantitative picture on the convergence properties of various finite element modellings of hexagonal grids in DIFGEN. (orig.)

Synthesis of Phase Pure Hexagonal YFeO3 Perovskite as Efficient Visible Light Active Photocatalyst

Directory of Open Access Journals (Sweden)

Mohammed Ismael

2017-11-01

Full Text Available Hexagonal perovskite YFeO3 was synthesized by a complex-assisted sol-gel technique allowing crystallization at calcination temperatures below 700 °C. As determined by diffuse reflectance spectroscopy (DRS and Tauc plots, the hexagonal YFeO3 exhibits a lower optical band gap (1.81 eV than the orthorhombic structure (about 2.1 eV or even higher being typically obtained at elevated temperatures (>700 °C, and thus enables higher visible light photocatalysis activity. Structure and morphology of the synthesized YFeO3 perovskites were analyzed by powder X-ray diffraction (XRD and nitrogen adsorption, proving that significantly smaller crystallite sizes and higher surface areas are obtained for YFeO3 with a hexagonal phase. The photocatalytic activity of the different YFeO3 phases was deduced via the degradation of the model pollutants methyl orange and 4-chlorophenol. Experiments under illumination with light of different wavelengths, in the presence of different trapping elements, as well as photoelectrochemical tests allow conclusions regarding band positions of YFeO3 and the photocatalytic degradation mechanism. X-ray photoelectron spectroscopy indicates that a very thin layer of Y2O3 might support the photocatalysis by improving the separation of photogenerated charge carriers.

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

Science.gov (United States)

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 a large T c value is unlikely.

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigation

KAUST Repository

Liu, Xin

2015-01-01

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations. As a joint effect of the high reactivity of both a single Pt atom and a boron vacancy defect (PtBV), the Pt-N interaction is -4.40 eV and is already strong enough to prohibit the diffusion and aggregation of the stabilized Pt atom. Facilitated by the upshifted Pt-d states originated from the Pt-N interaction, the barriers for CO oxidation through the Langmuir-Hinshelwood mechanism for formation and dissociation of peroxide-like intermediate and the regeneration are as low as 0.38, 0.10 and 0.04 eV, respectively, suggesting the superiority of PtBV as a catalyst for low temperature CO oxidation.

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

Energy Technology Data Exchange (ETDEWEB)

Parker, David S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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 a large T_c value is unlikely.

Structure, stability and mobility of point defects in hexagonal close packed zirconium: an ab initio study

International Nuclear Information System (INIS)

Verite, G.

2007-09-01

This research aims at determining, by means of DFT (density functional theory) electronic structure computations, the structure, the stability, and the mobility of isolated point defects, lack defects, auto-interstitial defects, or small aggregate defects in the compact hexagonal zirconium (hc Zr). After a literature survey on the studied materials and a review of computer simulation methods in material science, the author presents and comments the available results from experiments or simulations on point defects in hc Zr. He presents the growth phenomenon under radiation. Then, he briefly described the computing techniques used in this study, reports the determination of the network parameters and elastic constants of each material. He reports and comments the results obtained with the SIESTA code and with a Monte Carlo kinetic simulation. The different types of defects are investigated

Raman scattering investigation of Bi2Te3 hexagonal nanoplates prepared by a solvothermal process in the absence of NaOH

International Nuclear Information System (INIS)

Liang Yujie; Wang Wenzhong; Zeng Baoqing; Zhang Guling; Huang Jing; Li Jin; Li Te; Song Yangyang; Zhang Xiuyu

2011-01-01

Research highlights: → Hexagonal Bi 2 Te 3 thin nanoplates were synthesized by a simple solvothermal method. → Optical properties of the nanoplates were investigated by micro-Raman spectroscopy. → Infrared (IR) active mode (A 1u ) is greatly activated in Raman scattering spectrum. → Infrared (IR) active mode (A 1u ) shows up in Raman spectrum of hexagonal nanoplates. → Raman spectrum clearly shows crystal symmetry breaking of hexagonal nanoplates. - Abstract: Hexagonal Bi 2 Te 3 nanoplates were synthesized by a simple solvothermal process in the absence of NaOH. The composition, morphology and size of the as-prepared products were characterized by powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). Raman scattering optical properties of the as-prepared Bi 2 Te 3 nanoplates were investigated by micro-Raman spectroscopy. The Raman spectrum shows that infrared (IR) active mode (A 1u ), which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shown up clearly in Raman scattering spectrum. We attribute the appearance of infrared active (A 1u ) in Raman spectrum to crystal symmetry breaking of Bi 2 Te 3 hexagonal nanoplates. The as-grown Bi 2 Te 3 hexagonal nanoplates, exhibiting novel Raman optical properties compared with bulk crystals, may find potential applications in thermoelectric devices.

Multidirection Piezoelectricity in Mono- and Multilayered Hexagonal α-In2Se3

KAUST Repository

Xue, Fei; Zhang, Junwei; Hu, Weijin; Hsu, Wei-Ting; Han, Ali; Leung, Siu; Huang, Jing-Kai; Wan, Yi; Liu, Shuhai; Zhang, Junli; He, Jr-Hau; Chang, Wen-Hao; Wang, Zhong Lin; Zhang, Xixiang; Li, Lain-Jong

2018-01-01

to their noncentrosymmetry originating from the hexagonal stacking. Specifically, the corresponding d33 piezoelectric coefficient of α-In2Se3 increases from 0.34 pm/V (monolayer) to 5.6 pm/V (bulk) without any odd-even effect. In addition, we also demonstrate a type of α-In2

Facile solution synthesis of hexagonal Alq3 nanorods and their field emission properties.

Science.gov (United States)

Hu, Jin-Song; Ji, Heng-Xing; Cao, An-Min; Huang, Zheng-Xi; Zhang, Yang; Wan, Li-Jun; Xia, An-Dong; Yu, Da-Peng; Meng, Xiang-Min; Lee, Shuit-Tong

2007-08-07

A facile self-assembly growth route assisted by surfactant has been developed to synthesize tris(8-hydroxyquinoline)aluminium (Alq(3)) nanorods with regular hexagonal shape and good crystallinity, which exhibit field-emission characteristics with a very low turn-on field of ca. 3.1 V microm(-1) and a high field-enhancement factor of ca. 1300.

A study of transition from n- to p-type based on hexagonal WO3 nanorods sensor

Science.gov (United States)

Wu, Ya-Qiao; Hu, Ming; Wei, Xiao-Ying

2014-04-01

Hexagonal WO3 nanorods are fabricated by a facile hydrothermal process at 180 °C using sodium tungstate and sodium chloride as starting materials. The morphology, structure, and composition of the prepared nanorods are studied by scanning electron microscopy, X-ray diffraction spectroscopy, and energy dispersive spectroscopy. It is found that the agglomeration of the nanorods is strongly dependent on the PH value of the reaction solution. Uniform and isolated WO3 nanorods with diameters ranging from 100 nm-150 nm and lengths up to several micrometers are obtained at PH = 2.5 and the nanorods are identified as being hexagonal in phase structure. The sensing characteristics of the WO3 nanorod sensor are obtained by measuring the dynamic response to NO2 with concentrations in the range 0.5 ppm-5 ppm and at working temperatures in the range 25 °C-250 °C. The obtained WO3 nanorods sensors are found to exhibit opposite sensing behaviors, depending on the working temperature. When being exposed to oxidizing NO2 gas, the WO3 nanorod sensor behaves as an n-type semiconductor as expected when the working temperature is higher than 50 °C, whereas, it behaves as a p-type semiconductor below 50 °C. The origin of the n- to p-type transition is correlated with the formation of an inversion layer at the surface of the WO3 nanorod at room temperature. This finding is useful for making new room temperature NO2 sensors based on hexagonal WO3 nanorods.

A study of transition from n- to p-type based on hexagonal WO3 nanorods sensor

International Nuclear Information System (INIS)

Wu Ya-Qiao; Hu Ming; Wei Xiao-Ying

2014-01-01

Hexagonal WO 3 nanorods are fabricated by a facile hydrothermal process at 180 °C using sodium tungstate and sodium chloride as starting materials. The morphology, structure, and composition of the prepared nanorods are studied by scanning electron microscopy, X-ray diffraction spectroscopy, and energy dispersive spectroscopy. It is found that the agglomeration of the nanorods is strongly dependent on the PH value of the reaction solution. Uniform and isolated WO 3 nanorods with diameters ranging from 100 nm–150 nm and lengths up to several micrometers are obtained at PH = 2.5 and the nanorods are identified as being hexagonal in phase structure. The sensing characteristics of the WO 3 nanorod sensor are obtained by measuring the dynamic response to NO 2 with concentrations in the range 0.5 ppm–5 ppm and at working temperatures in the range 25 °C–250 °C. The obtained WO 3 nanorods sensors are found to exhibit opposite sensing behaviors, depending on the working temperature. When being exposed to oxidizing NO 2 gas, the WO 3 nanorod sensor behaves as an n-type semiconductor as expected when the working temperature is higher than 50 °C, whereas, it behaves as a p-type semiconductor below 50 °C. The origin of the n- to p-type transition is correlated with the formation of an inversion layer at the surface of the WO 3 nanorod at room temperature. This finding is useful for making new room temperature NO 2 sensors based on hexagonal WO 3 nanorods. (general)

Topotactic reduction and reoxidation of hexagonal RCu0.5Ti0.5O3 (R = Y, Eu-Lu) Phases

International Nuclear Information System (INIS)

Jiang, Peng; Berthelot, Romain; Li, Jun; Sleight, A.W.; Subramanian, M.A.

2013-01-01

Highlights: ► Topotactic reduction of hexagonal RCu 0.5 Ti 0.5 O 3 phases is performed. ► TGA and magnetism indicate a formula of RCu 0.5 Ti 0.5 O 2.78 for the reduced phase. ► Topotactic reoxidation occurs on heating these phases to 400 °C in air. - Abstract: Hexagonal AMO 2 and AMO 3 phases have the same basic structure, and intermediate compositions for this structure have been prepared by topotactic oxidation of AMO 2 phases such as RCuO 2 , where R is a trivalent rare earth cation. We now find that such intermediate phases can also be prepared by topotactic reduction of hexagonal RCu 0.5 Ti 0.5 O 3 (R = Y, Tb-Lu) phases. Our TGA and magnetic susceptibility studies indicate a formula of RCu 0.5 Ti 0.5 O 2.78 for these reduced phases. Topotactic reoxidation occurs on heating these phases to 400 °C in air

Stress-Induced Cubic-to-Hexagonal Phase Transformation in Perovskite Nanothin Films.

Science.gov (United States)

Cao, Shi-Gu; Li, Yunsong; Wu, Hong-Hui; Wang, Jie; Huang, Baoling; Zhang, Tong-Yi

2017-08-09

The strong coupling between crystal structure and mechanical deformation can stabilize low-symmetry phases from high-symmetry phases or induce novel phase transformation in oxide thin films. Stress-induced structural phase transformation in oxide thin films has drawn more and more attention due to its significant influence on the functionalities of the materials. Here, we discovered experimentally a novel stress-induced cubic-to-hexagonal phase transformation in the perovskite nanothin films of barium titanate (BaTiO 3 ) with a special thermomechanical treatment (TMT), where BaTiO 3 nanothin films under various stresses are annealed at temperature of 575 °C. Both high-resolution transmission electron microscopy and Raman spectroscopy show a higher density of hexagonal phase in the perovskite thin film under higher tensile stress. Both X-ray photoelectron spectroscopy and electron energy loss spectroscopy does not detect any change in the valence state of Ti atoms, thereby excluding the mechanism of oxygen vacancy induced cubic-to-hexagonal (c-to-h) phase transformation. First-principles calculations show that the c-to-h phase transformation can be completed by lattice shear at elevated temperature, which is consistent with the experimental observation. The applied bending plus the residual tensile stress produces shear stress in the nanothin film. The thermal energy at the elevated temperature assists the shear stress to overcome the energy barriers during the c-to-h phase transformation. The stress-induced phase transformation in perovskite nanothin films with TMT provides materials scientists and engineers a novel approach to tailor nano/microstructures and properties of ferroelectric materials.

Synthesis of hexagonal boron nitride graphene-like few layers

Science.gov (United States)

Yuan, S.; Toury, B.; Journet, C.; Brioude, A.

2014-06-01

Self-standing highly crystallized hexagonal boron nitride (h-BN) mono-, bi- and few-layers have been obtained for the first time via the Polymer Derived Ceramics (PDCs) route by adding lithium nitride (Li3N) micropowders to liquid-state polyborazylene (PBN). Incorporation of Li3N as a crystallization promoter allows the onset of crystallization of h-BN at a lower temperature (1200 °C) than under classical conditions (1800 °C). The hexagonal structure was confirmed by both electron and X-ray diffraction.Self-standing highly crystallized hexagonal boron nitride (h-BN) mono-, bi- and few-layers have been obtained for the first time via the Polymer Derived Ceramics (PDCs) route by adding lithium nitride (Li3N) micropowders to liquid-state polyborazylene (PBN). Incorporation of Li3N as a crystallization promoter allows the onset of crystallization of h-BN at a lower temperature (1200 °C) than under classical conditions (1800 °C). The hexagonal structure was confirmed by both electron and X-ray diffraction. Electronic supplementary information (ESI) available: See DOI: 10.1039/c4nr01017e

Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

DEFF Research Database (Denmark)

Bakkedal, Morten B.; Shang, Shu- Li; Liu, Zi-Kui

2016-01-01

A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite...

HEXNOD23, 2-D, 3-D Coarse Mesh Solution of Steady State Diffusion Equation in Hexagonal Geometry

International Nuclear Information System (INIS)

Grundmann, Ulrich

1986-01-01

1 - Description of program or function: Two- or three dimensional coarse mesh solution of steady state two group neutron diffusion equation in arrays of regular hexagons or hexagonal subassemblies. 2 - Method of solution: The neutron flux in a hexagonal node is expanded in a series of Bessel functions in the hexagonal plane. Polynomials up to the 4. order are used for the approximation of neutron flux in axial direction of three dimensional cases. Resulting relations between node averaged fluxes and mean partial currents of node faces in connection with the neutron balance of nodes are used to calculate the eigenvalue Keff, mean fluxes and mean powers of nodes. The iterations process is divided into inner and outer iterations. The iterations are accelerated by Ljusternik and Tschebyscheff extrapolation schemes. The power densities in the nodes and subassembly powers are computed for given reactor power in three dimensional cases. 30 degree reflectional, 60 and 120 degree rotational core symmetry and the whole core can be treated. 3 - Restrictions on the complexity of the problem: If the problem size designated by LIAR and LRAR exceeds 3000 and 50000 respectively, the lengths of the working array MIAR and MRAR in the main program can be increased. External sources are not permitted

Study of crystal-field excitations and Raman active phonons in o-DyMnO3

International Nuclear Information System (INIS)

Jandl, S.; Mansouri, S.; Mukhin, A.A.; Yu Ivanov, V.; Balbashov, A.; Gospodino, M.M.; Nekvasil, V.; Orlita, M.

2011-01-01

In DyMnO 3 orthorhombic single crystals, the weak Raman active phonon softening below T=100 K is correlated with the study of infrared active Dy 3+ CF excitations as a function of temperature and under applied magnetic field. We detect five H 13/2 CF transitions that we predict with appropriate CF Hamiltonian and we confirm that the magnetic easy axis lies in the ab plane. While the CF energy level shifts below T=100 K reflect different displacements of the oxygen ions that contribute to the phonon softening, lifting of the ground state Kramers doublet degeneracy (∼30 cm -1 ) is observed below T N =39 K due to the anisotropic Mn 3+ -Dy 3+ interaction, which could be responsible for the stability of the bc-cycloid ferroelectric phase. - Research highlights: → Origin of Raman active phonon softening in the multiferroic o-DyMnO 3 . → A crystal-field study under magnetic field of Dy 3+ in o-DyMnO 3 . → Location of the magnetic easy axis in o-DyMnO 3 . → Lifting of Kramers doublet degeneracy in o-DyMnO 3 .

Glider-based computing in reaction-diffusion hexagonal cellular automata

International Nuclear Information System (INIS)

Adamatzky, Andrew; Wuensche, Andrew; De Lacy Costello, Benjamin

2006-01-01

A three-state hexagonal cellular automaton, discovered in [Wuensche A. Glider dynamics in 3-value hexagonal cellular automata: the beehive rule. Int J Unconvention Comput, in press], presents a conceptual discrete model of a reaction-diffusion system with inhibitor and activator reagents. The automaton model of reaction-diffusion exhibits mobile localized patterns (gliders) in its space-time dynamics. We show how to implement the basic computational operations with these mobile localizations, and thus demonstrate collision-based logical universality of the hexagonal reaction-diffusion cellular automaton

Effect of Er3+ Concentration on Upconversion in Hexagonal-Phase NaYF4:Er3+ Nanocrystals

International Nuclear Information System (INIS)

Luo, X J; Yuminami, R; Sakurai, T; Akimoto, K

2013-01-01

A facile synthesis method was developed to produce hexagonal-phase of NaYF 4 nanocrystals (NCs) doped with Er 3+ in different concentration, which showed upconversion (UC) emission from infrared to visible spectral region. This proposed method is simple and less toxic compared with generally used method so far. It was found that up-conversion emission spectra of NaYF 4 :Er 3+ NCs, excited at 1550 nm, included four peaks at about 980 nm, 800 nm, 660 nm and 540 nm. The effect of Er 3+ concentration on UC in β-phase NaYF 4 :Er 3+ NCs were discussed based on the excitation power dependence. The optimum Er 3+ concentration for 2-step and 3-step UC was found to be around 10∼30%.

Additive Manufacturing of Dense Hexagonal Boron Nitride Objects

Energy Technology Data Exchange (ETDEWEB)

Marquez Rossy, Andres E [ORNL; Armstrong, Beth L [ORNL; Elliott, Amy M [ORNL; Lara-Curzio, Edgar [ORNL

2017-05-12

The feasibility of manufacturing hexagonal boron nitride objects via additive manufacturing techniques was investigated. It was demonstrated that it is possible to hot-extrude thermoplastic filaments containing uniformly distributed boron nitride particles with a volume concentration as high as 60% and that these thermoplastic filaments can be used as feedstock for 3D-printing objects using a fused deposition system. Objects 3D-printed by fused deposition were subsequently sintered at high temperature to obtain dense ceramic products. In a parallel study the behavior of hexagonal boron nitride in aqueous solutions was investigated. It was shown that the addition of a cationic dispersant to an azeotrope enabled the formulation of slurries with a volume concentration of boron nitride as high as 33%. Although these slurries exhibited complex rheological behavior, the results from this study are encouraging and provide a pathway for manufacturing hexagonal boron nitride objects via robocasting.

Effect of Fe substitution on multiferroic hexagonal YMnO3

International Nuclear Information System (INIS)

Zaghrioui, M.; Greneche, J.M.; Autret-Lambert, C.; Gervais, M.

2011-01-01

Polycrystalline YMn 1-x Fe x O 3 (x=0.02-0.20) powders were synthesized by means of modified citrate method. Powder X-ray diffraction gives evidence that all the samples are single phase and exhibit hexagonal structure with P6 3 cm space group as observed for YMnO 3 . The solubility limit of Fe was determined as about 6 wt.%. Cell parameter values were found to increase with Fe content, since Fe 3+ and Mn 3+ have the same ionic radii. This can be attributed to the increase of the tilting of MnO 5 bipyramid and the buckling of Y atoms. In addition, 57 Fe Moessbauer spectrometry provides evidence of two Fe 3+ sites attributed to two different nearest atomic neighbours. Magnetic properties reveal a paramagnetic-to-antiferromagnetic transition, a possible increase of the magnetic anisotropy, and a competition between ferromagnetic and antiferromagnetic interactions. - Research highlights: → The increase of the tilting of MnO 5 bipyramid and the buckling of Y atoms leads to the increase of cell parameter in YMn 1-x Fe x O 3 . → 57 Fe Moessbauer spectrometry provides evidence of two Fe 3+ sites.

Thermal conductivity of hexagonal Si and hexagonal Si nanowires from first-principles

Science.gov (United States)

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.

ZIF-8 derived hexagonal-like α-Fe2O3/ZnO/Au nanoplates with tunable surface heterostructures for superior ethanol gas-sensing performance

Science.gov (United States)

Chen, Ying; Li, Hui; Ma, Qian; Che, Quande; Wang, Junpeng; Wang, Gang; Yang, Ping

2018-05-01

A series of hexagonal-like α-Fe2O3/ZnO/Au nanoplate heterostructures with tunable morphologies and superior ethanol gas-sensing performance were successfully synthesized via the facile multi-step reaction processes. Hexagonal-like α-Fe2O3 nanoplates with uniform size around 150 nm are employed as new sensor substrates for loading the well-distributed ZnO and Au nanoparticles with adjustable size distribution on the different surfaces. Brunauer-EmmeQ-Teller (BET) surface areas of α-Fe2O3 and α-Fe2O3/ZnO samples are evaluated to be 37.94 and 61.27 m2/g, respectively, while α-Fe2O3/ZnO/Au composites present the highest value of 79.08 m2/g. These α-Fe2O3-based functional materials can exhibit outstanding sensing properties to ethanol. When the ethanol concentration is 100 ppm, the response value of α-Fe2O3/ZnO/Au composites can reach up to 170, which is 14.6 and 80.3 times higher than that of α-Fe2O3/ZnO and pure α-Fe2O3, respectively. The recycling stability and long-time effectiveness can be availably maintained within 30 days, as well as the response and recovery times are shortened to 4 and 5 s, respectively. Significantly, the response value of α-Fe2O3/ZnO/Au composite is still up to 63 at an operating temperature of 280 °C even though the ethanol concentration decreases to 10 ppm. The enhanced gas sensing mechanism would be focused on the synergistic effects of phase compositions, surface heterogeneous structures, large specific surface area, and the selective depositions of Au nanoparticles in α-Fe2O3/ZnO/Au sensors. The synergistic effect of different surface heterostructures referring to α-Fe2O3/Au and α-Fe2O3/ZnO/Au and their novel electron transport processes on the surfaces are first investigated and discussed in details. It is expected that hexagonal-like α-Fe2O3/ZnO/Au nanoplate heterostructures with excellent sensing performance can be the promising highly-sensitive materials in the actual application for monitoring and detecting ethanol.

Hexagonal-like Nb2O5 Nanoplates-Based Photodetectors and Photocatalyst with High Performances

Science.gov (United States)

Liu, Hui; Gao, Nan; Liao, Meiyong; Fang, Xiaosheng

2015-01-01

Ultraviolet (UV) photodetectors are important tools in the fields of optical imaging, environmental monitoring, and air and water sterilization, as well as flame sensing and early rocket plume detection. Herein, hexagonal-like Nb2O5 nanoplates are synthesized using a facile solvothermal method. UV photodetectors based on single Nb2O5 nanoplates are constructed and the optoelectronic properties have been probed. The photodetectors show remarkable sensitivity with a high external quantum efficiency (EQE) of 9617%, and adequate wavelength selectivity with respect to UV-A light. In addition, the photodetectors exhibit robust stability and strong dependence of photocurrent on light intensity. Also, a low-cost drop-casting method is used to fabricate photodetectors based on Nb2O5 nanoplate film, which exhibit singular thermal stability. Moreover, the hexagonal-like Nb2O5 nanoplates show significantly better photocatalytic performances in decomposing Methylene-blue and Rhdamine B dyes than commercial Nb2O5.

Influence of rare earth Ce3+ on structural, electrical and magnetic properties of Sr2+ based W-type hexagonal ferrites

International Nuclear Information System (INIS)

Sadiq, Imran; Khan, Imran; Aen, Faiza; Islam, M.U.; Rana, M.U.

2012-01-01

A series of single phase W-type Sr 3-x Ce x Fe 16 O 27 (x=0, 0.02, 0.04, 0.06, 0.08, 0.10) hexagonal ferrites prepared by the Sol-Gel method was sintered at 1050 °C for 5 h. The X-ray diffraction analysis reveals that all the samples belong to the family of W-type hexagonal ferrites. The c/a ratio falls in the range of W-type hexagonal ferrites. The grain size was measured by SEM varies from 0.7684 to 0.4366 μm which shows that the Ce 3+ substituted samples have smaller grain size than pure ferrite Sr 3 Fe 16 O 27 which results from the difference in ionic radii of Ce 3+ (1.034 Å) and Sr 2+ (1.12 Å). The room temperature resistivity of the present samples varies from 6.5×10 8 to 272×10 8 Ω-cm. The coercivity increases from 1370 to 1993 Oe which is consistent with the decrease in grain size. The coercivity values indicate that the present samples fall in the range of hard ferrites. The large value of H c may be due to domain wall pinning at the grain boundaries.

Hexagon solar power panel

Science.gov (United States)

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.

Strain, stabilities and electronic properties of hexagonal BN bilayers

Science.gov (United States)

Fujimoto, Yoshitaka; Saito, Susumu

Hexagonal boron nitride (h-BN) atomic layers have been regarded as fascinating materials both scientifically and technologically due to the sizable band gap. This sizable band-gap nature of the h-BN atomic layers would provide not only new physical properties but also novel nano- and/or opto-electronics applications. Here, we study the first-principles density-functional study that clarifies the biaxial strain effects on the energetics and the electronic properties of h-BN bilayers. We show that the band gaps of the h-BN bilayers are tunable by applying strains. Furthermore, we show that the biaxial strains can produce a transition from indirect to direct band gaps of the h-BN bilayer. We also discuss that both AA and AB stacking patterns of h-BN bilayer become feasible structures because h-BN bilayers possess two different directions in the stacking patterns. Supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP26390062 and JP25107005.

Band gap effects of hexagonal boron nitride using oxygen plasma

International Nuclear Information System (INIS)

Sevak Singh, Ram; Leong Chow, Wai; Yingjie Tay, Roland; Hon Tsang, Siu; Mallick, Govind; Tong Teo, Edwin Hang

2014-01-01

Tuning of band gap of hexagonal boron nitride (h-BN) has been a challenging problem due to its inherent chemical stability and inertness. In this work, we report the changes in band gaps in a few layers of chemical vapor deposition processed as-grown h-BN using a simple oxygen plasma treatment. Optical absorption spectra show a trend of band gap narrowing monotonically from 6 eV of pristine h-BN to 4.31 eV when exposed to oxygen plasma for 12 s. The narrowing of band gap causes the reduction in electrical resistance by ∼100 fold. The x-ray photoelectron spectroscopy results of plasma treated hexagonal boron nitride surface show the predominant doping of oxygen for the nitrogen vacancy. Energy sub-band formations inside the band gap of h-BN, due to the incorporation of oxygen dopants, cause a red shift in absorption edge corresponding to the band gap narrowing

Band gap effects of hexagonal boron nitride using oxygen plasma

Energy Technology Data Exchange (ETDEWEB)

Sevak Singh, Ram; Leong Chow, Wai [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Yingjie Tay, Roland [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Hon Tsang, Siu [Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Mallick, Govind [Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Tong Teo, Edwin Hang, E-mail: htteo@ntu.edu.sg [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

2014-04-21

Tuning of band gap of hexagonal boron nitride (h-BN) has been a challenging problem due to its inherent chemical stability and inertness. In this work, we report the changes in band gaps in a few layers of chemical vapor deposition processed as-grown h-BN using a simple oxygen plasma treatment. Optical absorption spectra show a trend of band gap narrowing monotonically from 6 eV of pristine h-BN to 4.31 eV when exposed to oxygen plasma for 12 s. The narrowing of band gap causes the reduction in electrical resistance by ∼100 fold. The x-ray photoelectron spectroscopy results of plasma treated hexagonal boron nitride surface show the predominant doping of oxygen for the nitrogen vacancy. Energy sub-band formations inside the band gap of h-BN, due to the incorporation of oxygen dopants, cause a red shift in absorption edge corresponding to the band gap narrowing.

Topotactic reduction and reoxidation of hexagonal RCu{sub 0.5}Ti{sub 0.5}O{sub 3} (R = Y, Eu-Lu) Phases

Energy Technology Data Exchange (ETDEWEB)

Jiang, Peng, E-mail: jiangp@onid.orst.edu [Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003 (United States); Berthelot, Romain, E-mail: berthelot.rom@gmail.com [Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003 (United States); Li, Jun, E-mail: jli100@yahoo.com [Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003 (United States); Sleight, A.W., E-mail: arthur.sleight@oregonstate.edu [Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003 (United States); Subramanian, M.A., E-mail: mas.subramanian@oregonstate.edu [Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003 (United States)

2013-06-01

Highlights: ► Topotactic reduction of hexagonal RCu{sub 0.5}Ti{sub 0.5}O{sub 3} phases is performed. ► TGA and magnetism indicate a formula of RCu{sub 0.5}Ti{sub 0.5}O{sub 2.78} for the reduced phase. ► Topotactic reoxidation occurs on heating these phases to 400 °C in air. - Abstract: Hexagonal AMO{sub 2} and AMO{sub 3} phases have the same basic structure, and intermediate compositions for this structure have been prepared by topotactic oxidation of AMO{sub 2} phases such as RCuO{sub 2}, where R is a trivalent rare earth cation. We now find that such intermediate phases can also be prepared by topotactic reduction of hexagonal RCu{sub 0.5}Ti{sub 0.5}O{sub 3} (R = Y, Tb-Lu) phases. Our TGA and magnetic susceptibility studies indicate a formula of RCu{sub 0.5}Ti{sub 0.5}O{sub 2.78} for these reduced phases. Topotactic reoxidation occurs on heating these phases to 400 °C in air.

Ferromagnetism in a hexagonal PrRh3 with 4f2 configuration

Science.gov (United States)

Park, G. B.; Yamane, Y.; Onimaru, T.; Umeo, K.; Takabatake, T.

2018-05-01

Electrical resistivity ρ , magnetization M and specific heat C are reported for polycrystalline samples of the hexagonal system PrRh3. The magnetic susceptibility M/B obeys the Curie-Weiss law with the effective magnetic moment μeff = 3.88 μB/Pr and the paramagnetic Curie temperature θp = +2.9 K, which indicates ferro-type magnetic interaction between the trivalent Pr ions. A cusp in C(T) at 3.0 K coincides with a bend in ρ (T). Applying magnetic fields, the peak broadens and shifts to higher temperatures. The field dependence indicates a ferro-type magnetic order. The magnetic entropy Sm is (1/3)Rln2 at TC = 3.0 K, suggesting that part of the Pr ions take part in the magnetic order. A broad tail of the magnetic specific heat Cm observed above TC may result from short-range correlations and/or fluctuations of the active magnetic dipole and quadrupoles in the ground state doublet.

Pressure-induced structural change from hexagonal to fcc metal lattice in scandium trihydride

International Nuclear Information System (INIS)

Ohmura, A.; Machida, A.; Watanuki, T.; Aoki, K.; Nakano, S.; Takemura, K.

2007-01-01

We synthesized scandium hydrides by hydrogenation of a scandium foil with hydrogen fluid under high pressure at ambient temperature. Scandium dihydride (ScH 2 ) and trihydride (ScH 3 ) were prepared near 4 and 5 GPa, respectively. The hydrogenation process and pressure-induced structural changes in ScH 3 were investigated by synchrotron radiation X-ray diffraction measurements up to 54.7 GPa. A structural transition from hexagonal to the fcc lattice began at 30 GPa and was completed at 46 GPa via an intermediate state similar to those reported for other hexagonal trihydrides. The intermediate state was not interpreted in terms of a coexisting state for the low-pressure hexagonal and the high-pressure fcc structures. The onset transition pressure of ScH 3 supported the previously proposed relation that the hexagonal-fcc transition pressure is inversely proportional to the ionic radius of the trihydride

Geometric Hyperplanes of the Near Hexagon L-3 x GQ(2,2)

Czech Academy of Sciences Publication Activity Database

Saniga, M.; Levay, P.; Planat, M.; Pracna, Petr

2010-01-01

Roč. 91, č. 1 (2010), s. 93-104 ISSN 0377-9017 Institutional research plan: CEZ:AV0Z40400503 Keywords : near hexagons * geometric hyperplanes * Veldkamp spaces Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.842, year: 2010

Sodium-Doped Mesoporous Ni2P2O7 Hexagonal Tablets for High-Performance Flexible All-Solid-State Hybrid Supercapacitors.

Science.gov (United States)

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.

Electrodeposited Silver Nanoparticles Patterned Hexagonally for SERS

International Nuclear Information System (INIS)

Gu, Geun Hoi; Lee, Sue Yeone; Suh, Jung Sang

2010-01-01

We have fabricated hexagonally patterned silver nanoparticles for surface-enhanced Raman scattering (SERS) by electrodepositing silver on the surface of an aluminum plate prepared by completely removing the oxide from anodic aluminum oxide (AAO) templates. Even after completely removing the oxide, well-ordered hexagonal patterns, similar to the shape of graphene, remained on the surface of the aluminum plate. The borders of the hexagonal pattern protruded up to form sorts of nano-mountains at both the sides and apexes of the hexagon, with the apexes protruding even more significantly than the sides. The aluminum plate prepared by completely removing the oxide has been used in the preparation of SERS substrates by sputter-coating of gold or silver on it. Instead of sputter-coating, here we have electro-deposited silver on the aluminum plate. When silver was electro-deposited on the plate, silver nanoparticles were made along the hexagonal margins.

Intrinsic magnetic properties of hexagonal LuFeO3 and the effects of nonstoichiometry

Directory of Open Access Journals (Sweden)

Jarrett A. Moyer

2014-01-01

Full Text Available We used oxide molecular-beam epitaxy in a composition-spread geometry to deposit hexagonal LuFeO3 (h-LuFeO3 thin films with a monotonic variation in the Lu/Fe cation ratio, creating a mosaic of samples that ranged from iron rich to lutetium rich. We characterized the effects of composition variation with x-ray diffraction, atomic force microscopy, scanning transmission electron microscopy, and superconducting quantum interference device magnetometry. After identifying growth conditions leading to stoichiometric film growth, an additional sample was grown with a rotating sample stage. From this stoichiometric sample, we determined stoichiometric h-LuFeO3 to have a TN = 147 K and Ms = 0.018 μB/Fe.

Growth of Ferromagnetic Epitaxial Film of Hexagonal FeGe on (111) Ge Surface

Science.gov (United States)

Kumar, Dushyant; Joshi, P. C.; Hossain, Z.; Budhani, R. C.

2014-03-01

The realization of semiconductors showing ferromagnetic order at easily accessible temperatures has been of interest due to their potential use in spintronic devices where long spin life times are of key interest. We have realized the growth of FeGe thin films on Ge (111) wafers using pulsed laser deposition (PLD). The stoichiometric and single phase FeGe target used in PLD chamber has been made by arc melting. A typical θ-2 θ diffraction spectra performed on 40 nm thick FeGe film suggests the stabilization of β-Ni2In (B82-type) hexagonal phase with an epitaxial orientation of (0001)FeGe ||(111)Ge and [11-20]FeGe ||[-110]Ge. SEM images shows a granular structure with the formation of very large grains of about 100 to 500 nm in lateral dimension. The magnetization vs. temperature data taken from SQUID reveal the TC of ~ 270K. Since, PLD technique makes it easier to stabilize the B82 (Ni2In) hexagonal phase in thin FeGe films, this work opens opportunities to reinvestigate many conflicting results on various properties of the FeGe system.

Effect of Fe substitution on multiferroic hexagonal YMnO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Zaghrioui, M., E-mail: zaghrioui@univ-tours.f [Laboratoire d' electrodynamique des materiaux avances, UMR CNRS 6157 - CEA Universite F. Rabelais-IUT de Blois, 3 place Jean Jaures, C. S. 2903, 41029 Blois Cedex - France (France); Greneche, J.M. [Laboratoire de Physique de l' Etat Condense, UMR CNRS 6087, Universite du Maine, Avenue Olivier Messiaen, 72085 Le Mans (France); Autret-Lambert, C.; Gervais, M. [Laboratoire d' electrodynamique des materiaux avances, UMR CNRS 6157 - CEA Universite F. Rabelais-IUT de Blois, 3 place Jean Jaures, C. S. 2903, 41029 Blois Cedex (France)

2011-03-15

Polycrystalline YMn{sub 1-x}Fe{sub x}O{sub 3} (x=0.02-0.20) powders were synthesized by means of modified citrate method. Powder X-ray diffraction gives evidence that all the samples are single phase and exhibit hexagonal structure with P6{sub 3}cm space group as observed for YMnO{sub 3}. The solubility limit of Fe was determined as about 6 wt.%. Cell parameter values were found to increase with Fe content, since Fe{sup 3+} and Mn{sup 3+} have the same ionic radii. This can be attributed to the increase of the tilting of MnO{sub 5} bipyramid and the buckling of Y atoms. In addition, {sup 57}Fe Moessbauer spectrometry provides evidence of two Fe{sup 3+} sites attributed to two different nearest atomic neighbours. Magnetic properties reveal a paramagnetic-to-antiferromagnetic transition, a possible increase of the magnetic anisotropy, and a competition between ferromagnetic and antiferromagnetic interactions. - Research highlights: The increase of the tilting of MnO{sub 5} bipyramid and the buckling of Y atoms leads to the increase of cell parameter in YMn{sub 1-x}Fe{sub x}O{sub 3}. {sup 57}Fe Moessbauer spectrometry provides evidence of two Fe{sup 3+} sites.

DIF3D nodal neutronics option for two- and three-dimensional diffusion theory calculations in hexagonal geometry

International Nuclear Information System (INIS)

Lawrence, R.D.

1983-03-01

A nodal method is developed for the solution of the neutron-diffusion equation in two- and three-dimensional hexagonal geometries. The nodal scheme has been incorporated as an option in the finite-difference diffusion-theory code DIF3D, and is intended for use in the analysis of current LMFBR designs. The nodal equations are derived using higher-order polynomial approximations to the spatial dependence of the flux within the hexagonal-z node. The final equations, which are cast in the form of inhomogeneous response-matrix equations for each energy group, involved spatial moments of the node-interior flux distribution plus surface-averaged partial currents across the faces of the node. These equations are solved using a conventional fission-source iteration accelerated by coarse-mesh rebalance and asymptotic source extrapolation. This report describes the mathematical development and numerical solution of the nodal equations, as well as the use of the nodal option and details concerning its programming structure. This latter information is intended to supplement the information provided in the separate documentation of the DIF3D code

The COMET method in 3-D hexagonal geometry

International Nuclear Information System (INIS)

Connolly, K. J.; Rahnema, F.

2012-01-01

The hybrid stochastic-deterministic coarse mesh radiation transport (COMET) method developed at Georgia Tech now solves reactor core problems in 3-D hexagonal geometry. In this paper, the method is used to solve three preliminary test problems designed to challenge the method with steep flux gradients, high leakage, and strong asymmetry and heterogeneity in the core. The test problems are composed of blocks taken from a high temperature test reactor benchmark problem. As the method is still in development, these problems and their results are strictly preliminary. Results are compared to whole core Monte Carlo reference solutions in order to verify the method. Relative errors are on the order of 50 pcm in core eigenvalue, and mean relative error in pin fission density calculations is less than 1% in these difficult test cores. The method requires the one-time pre-computation of a response expansion coefficient library, which may be compiled in a comparable amount of time to a single whole core Monte Carlo calculation. After the library has been computed, COMET may solve any number of core configurations on the order of an hour, representing a significant gain in efficiency over other methods for whole core transport calculations. (authors)

Simulation software of 3-D two-neutron energy groups for ship reactor with hexagonal fuel subassembly

International Nuclear Information System (INIS)

Zhang Fan; Cai Zhangsheng; Yu Lei; Gui Xuewen

2005-01-01

Core simulation software for 3-D two-neutron energy groups is developed. This software is used to simulate the ship reactor with hexagonal fuel subassembly after 10, 150 and 200 burnup days, considering the hydraulic and thermal feedback. It accurately simulates the characteristics of the fast and thermal neutrons and the detailed power distribution in a reactor under normal and abnormal operation condition. (authors)

Electronic structure of nanoparticles of substoichometric hexagonal tungsten oxides

International Nuclear Information System (INIS)

Khyzhun, O Y; Solonin, Y M

2007-01-01

X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were used to study the electronic structure of hexagonal h-WO 3 and h-WO 2.8 nanoparticles. For comparison, nanopowder substoichiometric monoclinic tungsten oxides with close content of oxygen atoms, namely m-WO 3 and m-WO 2.77 compounds, were also investigated. For the mentioned oxides, XPS valence-band and corelevel spectra, XES O Kα bands and XAS W L III and O 1s edges were derived. The XPS valence-band spectra and O Kα emission bands in the mentioned hexagonal and monoclinic tungsten oxides were compared on a common energy scale. Both the O Kα bands and XPS valence-band spectra broaden somewhat in the sequences h-WO 3 → h-WO 2.8 and m-WO 3 → m-WO 2.77 , with the half-widths of the spectra being somewhat higher for the hexagonal oxides as compared with those for the monoclinic compounds. The effective positive charge state of tungsten atoms in h-WO 2.8 is very close to that in m-WO 2.77 , but the negative charge states of oxygen atoms are close to each other for all the tungsten oxides under consideration

Phase stability, mechanical properties, hardness, and possible reactive routing of chromium triboride from first-principle investigations

International Nuclear Information System (INIS)

Zhong, Ming-Min; Kuang, Xiao-Yu; Wang, Zhen-Hua; Shao, Peng; Ding, Li-Ping; Huang, Xiao-Fen

2013-01-01

The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties, and possible reactive route for chromium triboride. The predicted new phase of CrB 3 belongs to the rhombohedral phase with R-3m symmetry and it transforms into a hexagonal phase with P-6m2 symmetry at 64 GPa. The mechanical and thermodynamic stabilities of CrB 3 are verified by the calculated elastic constants and formation enthalpies. Also, the full phonon dispersion calculations confirm the dynamic stability of predicted CrB 3 . Considering the role of metallic contributions, the calculated hardness values from our semiempirical method for rhombohedral and hexagonal phases are 23.8 GPa and 22.1 GPa, respectively. In addition, the large shear moduli, Young's moduli, low Poisson's ratios, and small B/G ratios indicate that they are potential hard materials. Relative enthalpy calculations with respect to possible constituents are also investigated to assess the prospects for phase formation and an attempt at high-pressure synthesis is suggested to obtain chromium triboride

A nodal expansion method using conformal mapping for hexagonal geometry

International Nuclear Information System (INIS)

Chao, Y.A.; Shatilla, Y.A.

1993-01-01

Hexagonal nodal methods adopting the same transverse integration process used for square nodal methods face the subtle theoretical problem that this process leads to highly singular nonphysical terms in the diffusion equation. Lawrence, in developing the DIF3D-N code, tried to approximate the singular terms with relatively simple polynomials. In the HEX-NOD code, Wagner ignored the singularities to simplify the diffusion equation and introduced compensating terms in the nodal equations to restore the nodal balance relation. More recently developed hexagonal nodal codes, such as HEXPE-DITE and the hexagonal version of PANTHER, used methods similar to Wagner's. It will be shown that for light water reactor applications, these two different approximations significantly degraded the accuracy of the respective method as compared to the established square nodal methods. Alternatively, the method of conformal mapping was suggested to map a hexagon to a rectangle, with the unique feature of leaving the diffusion operator invariant, thereby fundamentally resolving the problems associated with transverse integration. This method is now implemented in the Westinghouse hexagonal nodal code ANC-H. In this paper we report on the results of comparing the three methods for a variety of problems via benchmarking against the fine-mesh finite difference code

Stability and electronic structure of iron nanoparticle anchored on defective hexagonal boron nitrogen nanosheet: A first-principle study

International Nuclear Information System (INIS)

Lin, Sen; Huang, Jing; Ye, Xinxin

2014-01-01

Highlights: • Fe 13 nanoparticle strongly interacts with the monovacancy of h-BN nanosheet. • Significant charges are transferred from Fe 13 to the defective h-BN nanosheet. • The upshift of d-band center makes the surface Fe atoms of supported Fe 13 with higher reactivity. - Abstract: By first-principle methods, we investigate the stability and electronic structures of Fe 13 nanoparticles anchored on hexagonal boron nitrogen nanosheets (h-BNNSs) with monovacancy defect sites. It is found that the defect sites such as boron and nitrogen vacancy significantly increase the adsorption energies of Fe 13 , suggesting that the supported Fe 13 nanoparticles should be very stable against sintering at high temperatures. From the calculated density of states, we testify that the strong interaction is attributed to the coupling between the 3d orbitals of Fe atoms with the sp 2 dangling bonds at the defect sites. The Bader charge and differential charge density analyses reveal that there is significant charge redistribution at the interface between Fe 13 and the substrates, leading to positive charges located on most of the Fe atoms. Additionally, our results show that the strong binding of the nanoparticle results in the upshift of d-band center of Fe 13 toward the Fermi level, thus making the surface Fe atoms with higher reactivity. This work gives a detailed understanding the interaction between Fe 13 nanoparticle and defective h-BNNS and will provide helpful instructions in the design and synthesis of supported Fe-based catalysts in heterogeneous catalysis

Hydrothermal synthesis and magneto-optical properties of Ni-doped ZnO hexagonal columns

International Nuclear Information System (INIS)

Xu, Xingyan; Cao, Chuanbao

2015-01-01

Single crystal Zn 1−x Ni x O (x=0, 0.02, 0.04, 0.06) hexagonal columns have been synthesized by a simple hydrothermal route. The hexagonal columns of the products are about 3 μm in diameter and about 2 μm in thickness. X-ray diffraction (XRD), Ni K-edge XANES spectra and TEM indicate that the as-prepared samples are single-crystalline wurtzite structure and no metallic Ni or other secondary phases are found in the hexagonal columns. Optical absorption and Raman results further confirm the incorporation of Ni 2+ ions in the ZnO lattice. Magnetic measurements indicate that the Zn 1−x Ni x O hexagonal columns exhibited obvious ferromagnetic characteristic at room temperature. The coercive fields (H c ) were obtained to be 135.3, 327.79 and 127.29 Oe for x=0.02, 0.04 and 0.06, respectively. The ferromagnetism was assumed to originate from the exchange interaction between free carriers (holes or electrons) from the valence band and the localized d spins on the Ni ions. - Highlights: • Single crystal Zn 1−x Ni x O (x=0, 0.02, 0.04, 0.06) hexagonal columns were synthesized by a simple hydrothermal method. • The layer-by-layer growth manner of the Zn 1−x Ni x O hexagonal columns was proposed. • Obvious room-temperature ferromagnetic characteristic of Zn 1−x Ni x O are observed and the coercivity (H c ) are 135.3,327.79 and 127.29 Oe for x=0.02, 0.04 and 0.06, respectively. • The exchange interaction between local-spin polarized electrons and conduction electrons is responsible for the room-temperature ferromagnetism in the Zn 1−x Ni x O hexagonal columns

Crystallization of -type hexagonal ferrites from mechanically

Indian Academy of Sciences (India)

Crystallization of -type hexagonal ferrites from mechanically activated mixtures of barium carbonate and goethite ... Abstract. -type hexagonal ferrite precursor was prepared by a soft mechanochemical ... Bulletin of Materials Science | News.

HEXAB-3D, 3-D Few-Group Diffusion for Hexagonal Core Geometry

International Nuclear Information System (INIS)

Apostolov, T.G.; Ivanov, K.N.; Manolova, M.A.

2002-01-01

1 - Description of program or function: A three-dimensional few-group calculational model based on diffusion theory has been developed for calculating the basic neutron physical characteristics of power reactors which have a hexagonal core configuration with a heterogeneous region structure in axial direction. There are two versions of the model: - HEXAB-III-30 - the solution range in horizontal plane is 30 - sector of reactor core - HEXAB-III-360 - the solution range in horizontal plane is full core. 2 - Method of solution: In the HEXAB-3D code the nine-point mesh-centered finite-difference approximation of neutron diffusion equation is applied. The standard inner-outer iterative strategy is used. Inner iterations are solved using two different incomplete factorization techniques: AGA two-sweep iterative method and modified AGA two-sweep iterative method both accelerated by the double successive over-relaxation procedure. The power method, combined with two- or three-term Chebishev polynomial acceleration for outer iterations is applied in the code. To improve the accuracy of the calculated integral and local reactor parameters without significantly increasing computer time and storage an effective approach has been developed. It decreases errors due to the use of coarse mesh by means of correcting the coefficients of finite- difference scheme. 3 - Restrictions on the complexity of the problem: Maximum of 10 energy groups, 30 horizontal layers and 100 material compositions

Self-assembled metastable γ-Ga2O3 nanoflowers with hexagonal nanopetals for solar-blind photodetection.

Science.gov (United States)

Teng, Yue; Song, Le Xin; Ponchel, Anne; Yang, Zheng Kun; Xia, Juan

2014-09-01

Metastable γ-Ga2O3 nanoflowers assembled from hexagonal nanopetals are successfully constructed by the oxidation of metallic Ga in acetone solution. The nanoflowers with a hollow interior structure exhibit a short response time and a large light-current-dark-current ratio under a relatively low bias voltage, suggesting an especially important potential application in solar-blind photodetection. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Adiabatic demagnetization of the antiferromagnetic spin-1/2 Heisenberg hexagonal cluster

International Nuclear Information System (INIS)

Deb, Moumita; Ghosh, Asim Kumar

2016-01-01

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_3WO_6.

Kinetics and mechanism of transitions involving the lamellar, cubic, inverted hexagonal, and fluid isotropic phases of hydrated monoacylglycerides monitored by time-resolved X-ray diffraction

International Nuclear Information System (INIS)

Caffrey, M.

1987-01-01

A study of the dynamics and mechanism of the various thermotropic phase transitions undergone by the hydrated monoacylglycerides monoolein and monoelaidin, in the temperature range of 20-120 0 C and from 0 to 5 M NaCl, has been undertaken. Measurements were made by using time-resolved X-ray diffraction at the Cornell High-Energy Synchrotron Source. The lamellar chain order/disorder, lamellar/cubic (body centered, space group No.8), cubic (body centered, No.8)/cubic (primitive No.4), cubic (body centered, No.12)/cubic (primitive, No.4), cubic (primitive, No.4)/fluid isotropic, cubic (body centered, No.12)/inverted hexagonal, cubic (primitive, No.4)/inverted hexagonal, and hexagonal/fluid isotropic transitions were examined under active heating and passive cooling by using a jump in temperature to effect phase transformation. All of the transitions with the exception of the cubic (body centered, No.8)/cubic (primitive, No.4) and the cubic (body centered, No.12)/cubic (primitive, No.4) cooling transitions were found (1) to be repeatable, (2) to be reversible, and (3) to have an upper bound on the transit time (time required to complete the transition) of ≤ 3s. In addition to the time-resolved measurements, data were obtained on the stability of the various phases in the temperature range of 20-120 0 C and from 0 to 5 M NaCl. In the case of fully hydrated monoolein, high salt strongly favors the hexagonal over the cubic (body centered, No.8) phase and slightly elevates the hexagonal/fluid isotropic transition temperature. With fully hydrated monoelaidin, the hexagonal phase which is not observed in the absence of salt becomes the dominant phase at high salt concentration

Hydrothermal synthesis of hexagonal magnesium hydroxide nanoflakes

International Nuclear Information System (INIS)

Wang, Qiang; Li, Chunhong; Guo, Ming; Sun, Lingna; Hu, Changwen

2014-01-01

Graphical abstract: Hexagonal Mg(OH) 2 nanoflakes were synthesized via hydrothermal method in the presence of PEG-20,000. Results show that PEG-20,000 plays an important role in the formation of this kind of nanostructure. The SAED patterns taken from the different positions on a single hexagonal Mg(OH) 2 nanoflake yielded different crystalline structures. The structure of the nanoflakes are polycrystalline and the probable formation mechanism of Mg(OH) 2 nanoflakes is discussed. - Highlights: • Hexagonal Mg(OH) 2 nanoflakes were synthesized via hydrothermal method. • PEG-20,000 plays an important role in the formation of hexagonal nanostructure. • Mg(OH) 2 nanoflakes show different crystalline structures at different positions. • The probable formation mechanism of hexagonal Mg(OH) 2 nanoflakes was reported. - Abstract: Hexagonal magnesium hydroxide (Mg(OH) 2 ) nanoflakes were successfully synthesized via hydrothermal method in the presence of the surfactant polyethylene glycol 20,000 (PEG-20,000). Results show that PEG-20,000 plays an important role in the formation of this kind of nanostructure. The composition, morphologies and structure of the Mg(OH) 2 nanoflakes were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED). The SAED patterns taken from the different positions on a single hexagonal Mg(OH) 2 nanoflake show different crystalline structures. The structure of the nanoflakes are polycrystalline and the probable formation mechanism of Mg(OH) 2 nanoflakes is discussed. Brunauer–Emmett–Teller (BET) analysis were performed to investigate the porous structure and surface area of the as-obtained nanoflakes

New results for loop integrals. AMBRE, CSectors, hexagon

International Nuclear Information System (INIS)

Gluza, Janusz; Kajda, Krzysztof

2009-03-01

We report on the three Mathematica packages hexagon, CSectors, AMBRE. They are useful for the evaluation of one- and two-loop Feynman integrals with a dependence on several kinematical scales. These integrals are typically needed for LHC and ILC applications, but also for higher order corrections at meson factories. hexagon is a new package for the tensor reduction of one-loop 5-point and 6-point functions with rank R=3 and R=4, respectively; AMBRE is a tool for derivations of Mellin-Barnes representations; CSectors is an interface for the package sectordecomposition and allows a convenient, direct evaluation of tensor Feynman integrals. (orig.)

Simulation of a reactor FBR with hexagonal-Z geometry using the code PARCS 3.1; Simulacion de un reactor FBR con geometria hexagonal-Z usando el codigo PARCS 3.1

Energy Technology Data Exchange (ETDEWEB)

Reyes F, M. C.; Del Valle G, E. [IPN, Escuela Superior de Fisica y Matematicas, Av. Instituto Politecnico Nacional s/n, U.P. Adolfo Lopez Mateos, Edificio 9, Col. San Pedro Zacatenco, 07738 Mexico D. F. (Mexico); Filio L, C., E-mail: rf.melisa@gmail.com [Comision Nacional de Seguridad Nuclear y Salvaguardias, Dr. Jose Ma. Barragan No. 779, Col. Narvarte, 03020 Mexico D. F. (Mexico)

2013-10-15

The nuclear reactor core type FBR (Fast Breeder Reactor) was modeled in three dimensions of hexagonal-Z geometry using the code PARCS (Purdue Advanced Reactor Core Simulator) version 3.1 developed by Purdue University researchers. To carry out the modeling of the mentioned reactor was taken the corresponding information to one of the described benchmarks in the document NEACRP-L-330 (3-D Neutron Transport Benchmarks, 1991); fundamentally the corresponding to the geometric data and the cross sections. Being a quick reactor of breeding, known as the Knk-II, for which are considered 4 energy groups without dispersions up. The reactor core is formed by prismatic elements of hexagonal transversal cut where part of them only corresponds to nuclear fuel assemblies. This has four reflector rings and 6 identical control elements that together with the active part of the core is configured with 8 different types of elements.With the extracted information of the mentioned document the entrance file was prepared for PARCS 3.1 only considering a sixth part of the core due to the symmetry that presents their configuration. The NEACRP-L-330 shows a wide range of results reported by those who collaborated in its elaboration using different solution techniques that go from the Monte Carlo method to the approaches S{sub 2} and P{sub 1}. Of all the results were selected those obtained with the code HEXNOD, to which were carried out a comparison of the effective multiplication factor, being smaller differences to the 300 pcm, for three different scenarios: a) with the control bars extracted totally, b) with the semi-inserted control bars and c) with the control bars inserted completely and two different axial meshes, a thick mesh with 14 slices and another fine with 38, that which implies that the results can be considered very similar among if same. Radial maps and axial profiles are included, as much of the power as of the neutrons flow. (Author)

DIF3D nodal neutronics option for two- and three-dimensional diffusion theory calculations in hexagonal geometry. [LMFBR

Energy Technology Data Exchange (ETDEWEB)

Lawrence, R.D.

1983-03-01

A nodal method is developed for the solution of the neutron-diffusion equation in two- and three-dimensional hexagonal geometries. The nodal scheme has been incorporated as an option in the finite-difference diffusion-theory code DIF3D, and is intended for use in the analysis of current LMFBR designs. The nodal equations are derived using higher-order polynomial approximations to the spatial dependence of the flux within the hexagonal-z node. The final equations, which are cast in the form of inhomogeneous response-matrix equations for each energy group, involved spatial moments of the node-interior flux distribution plus surface-averaged partial currents across the faces of the node. These equations are solved using a conventional fission-source iteration accelerated by coarse-mesh rebalance and asymptotic source extrapolation. This report describes the mathematical development and numerical solution of the nodal equations, as well as the use of the nodal option and details concerning its programming structure. This latter information is intended to supplement the information provided in the separate documentation of the DIF3D code.

Non-linear triangle-based polynomial expansion nodal method for hexagonal core analysis

International Nuclear Information System (INIS)

Cho, Jin Young; Cho, Byung Oh; Joo, Han Gyu; Zee, Sung Qunn; Park, Sang Yong

2000-09-01

This report is for the implementation of triangle-based polynomial expansion nodal (TPEN) method to MASTER code in conjunction with the coarse mesh finite difference(CMFD) framework for hexagonal core design and analysis. The TPEN method is a variation of the higher order polynomial expansion nodal (HOPEN) method that solves the multi-group neutron diffusion equation in the hexagonal-z geometry. In contrast with the HOPEN method, only two-dimensional intranodal expansion is considered in the TPEN method for a triangular domain. The axial dependence of the intranodal flux is incorporated separately here and it is determined by the nodal expansion method (NEM) for a hexagonal node. For the consistency of node geometry of the MASTER code which is based on hexagon, TPEN solver is coded to solve one hexagonal node which is composed of 6 triangular nodes directly with Gauss elimination scheme. To solve the CMFD linear system efficiently, stabilized bi-conjugate gradient(BiCG) algorithm and Wielandt eigenvalue shift method are adopted. And for the construction of the efficient preconditioner of BiCG algorithm, the incomplete LU(ILU) factorization scheme which has been widely used in two-dimensional problems is used. To apply the ILU factorization scheme to three-dimensional problem, a symmetric Gauss-Seidel Factorization scheme is used. In order to examine the accuracy of the TPEN solution, several eigenvalue benchmark problems and two transient problems, i.e., a realistic VVER1000 and VVER440 rod ejection benchmark problems, were solved and compared with respective references. The results of eigenvalue benchmark problems indicate that non-linear TPEN method is very accurate showing less than 15 pcm of eigenvalue errors and 1% of maximum power errors, and fast enough to solve the three-dimensional VVER-440 problem within 5 seconds on 733MHz PENTIUM-III. In the case of the transient problems, the non-linear TPEN method also shows good results within a few minute of

Hexagonalization of correlation functions

Energy Technology Data Exchange (ETDEWEB)

Fleury, Thiago [Instituto de Física Teórica, UNESP - University Estadual Paulista,ICTP South American Institute for Fundamental Research,Rua Dr. Bento Teobaldo Ferraz 271, 01140-070, São Paulo, SP (Brazil); Komatsu, Shota [Perimeter Institute for Theoretical Physics,31 Caroline St N Waterloo, Ontario N2L 2Y5 (Canada)

2017-01-30

We propose a nonperturbative framework to study general correlation functions of single-trace operators in N=4 supersymmetric Yang-Mills theory at large N. The basic strategy is to decompose them into fundamental building blocks called the hexagon form factors, which were introduced earlier to study structure constants using integrability. The decomposition is akin to a triangulation of a Riemann surface, and we thus call it hexagonalization. We propose a set of rules to glue the hexagons together based on symmetry, which naturally incorporate the dependence on the conformal and the R-symmetry cross ratios. Our method is conceptually different from the conventional operator product expansion and automatically takes into account multi-trace operators exchanged in OPE channels. To illustrate the idea in simple set-ups, we compute four-point functions of BPS operators of arbitrary lengths and correlation functions of one Konishi operator and three short BPS operators, all at one loop. In all cases, the results are in perfect agreement with the perturbative data. We also suggest that our method can be a useful tool to study conformal integrals, and show it explicitly for the case of ladder integrals.

Regioselectivity of Sc2C2@C3v(8)-C82: Role of the Sumanene-Type Hexagon in Diels-Alder Reaction.

Science.gov (United States)

Zhao, Pei; Zhao, Xiang; Ehara, Masahiro

2016-09-16

Recently, several experiments have demonstrated high chemical reactivity of the sumanene-type hexagon in Sc2C2@C82. To further uncover its reactivity, the Diels-Alder reaction to all the nonequivalent C-C bonds of C82 and Sc2C2@C82 has been investigated by density functional theory calculations. For the free fullerene, the [5,6] bond 7 is the thermodynamically most favored, whereas the addition on the [6,6] bond 3 has the lowest activation energy. Diels-Alder reaction has no preference for addition sites in the sumanene-type hexagon. However, in the case of the endohedral fullerene, the [6,6] bond 19 in the special hexagon becomes the most reactive site according to both kinetic and thermodynamic considerations. Further analyses reveal that bond 19 in Sc2C2@C82 exhibits the shortest bond length and third largest π-orbital axis vector. In addition, the LUMOs of bond 19 are also symmetry-allowed to interact with butadiene.

Hexagonal response matrix using symmetries

International Nuclear Information System (INIS)

Gotoh, Y.

1991-01-01

A response matrix for use in core calculations for nuclear reactors with hexagonal fuel assemblies is presented. It is based on the incoming currents averaged over the half-surface of a hexagonal node by applying symmetry theory. The boundary conditions of the incoming currents on the half-surface of the node are expressed by a complete set of orthogonal vectors which are constructed from symmetrized functions. The expansion coefficients of the functions are determined by the boundary conditions of incoming currents. (author)

Phase stabilisation of hexagonal barium titanate doped with transition metals: A computational study

International Nuclear Information System (INIS)

Dawson, J.A.; Freeman, C.L.; Harding, J.H.; Sinclair, D.C.

2013-01-01

Interatomic potentials recently developed for the modelling of BaTiO 3 have been used to explore the stabilisation of the hexagonal polymorph of BaTiO 3 by doping with transition metals (namely Mn, Co, Fe and Ni) at the Ti-site. Classical simulations have been completed on both the cubic and hexagonal polymorphs to investigate the energetic consequences of transition metal doping on each polymorph. Ti-site charge compensation mechanisms have been used for the multi-valent transition metal ions and cluster binding energies have been considered. Simulations show a significant energetic gain when doping occurs at Ti sites in the face sharing dimers (Ti 2 sites) of the hexagonal polymorph compared with the doping of the cubic polymorph. This energetic difference between the two polymorphs is true for all transition metals tested and all charge states and in the case of tri- and tetra-valent dopants negative solution energies are found for the hexagonal polymorph suggesting actual polymorph stabilisation occurs with the incorporation of these ions as observed experimentally. Oxidation during incorporation of Ni 2+ and Fe 3+ ions has also been considered. - Graphical abstract: The representation of the strongest binding energy clusters for tri-valent dopants—(a) Ti 2 /O 1 cluster and (b) Ti 2 /O 2 cluster. Highlights: ► Classical simulations show a significant energetic gain when doping occurs at Ti sites in the face sharing dimers (Ti2 sites) of the hexagonal polymorph compared with the doping of the cubic polymorph. ► This energetic difference between the two polymorphs is true for all transition metals tested and all charge states. ► In the case of tri- and tetra- valent dopants negative solution energies are found for the hexagonal polymorph suggesting actual polymorph stabilisation occurs with the incorporation of these ions

Tensile Behaviour of Welded Wire Mesh and Hexagonal Metal Mesh for Ferrocement Application

Science.gov (United States)

Tanawade, A. G.; Modhera, C. D.

2017-08-01

Tension tests were conducted on welded mesh and hexagonal Metal mesh. Welded Mesh is available in the market in different sizes. The two types are analysed viz. Ø 2.3 mm and Ø 2.7 mm welded mesh, having opening size 31.75 mm × 31.75 mm and 25.4 mm × 25.4 mm respectively. Tensile strength test was performed on samples of welded mesh in three different orientations namely 0°, 30° and 45° degrees with the loading axis and hexagonal Metal mesh of Ø 0.7 mm, having opening 19.05 × 19.05 mm. Experimental tests were conducted on samples of these meshes. The objective of this study was to investigate the behaviour of the welded mesh and hexagonal Metal mesh. The result shows that the tension load carrying capacity of welded mesh of Ø 2.7 mm of 0° orientation is good as compared to Ø2.3 mm mesh and ductility of hexagonal Metal mesh is good in behaviour.

Novel high pressure hexagonal OsB2 by mechanochemistry

International Nuclear Information System (INIS)

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

2014-01-01

Hexagonal OsB 2 , 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 OsB 2 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 OsB 2 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 OsB 2 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 OsB 2 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 OsB 2 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. - Graphical abstract: High resolution transmission electron micrograph of hexagonal OsB 2 nanocrystallite with corresponding fast Fourier transform and simulated diffraction pattern. - Highlights: • Hexagonal OsB 2 has been synthesized for the first time by mechanochemical method. • Hexagonal OsB 2 crystallizes in P63/mmc space group (No. 194), a=2.916 Å and c=7.376 Å. • The hexagonal structure was confirmed by a transmission electron microscope. • No phase transformation was observed after being annealed at 1050 °C for 6 days. • 20 wt% of h-OsB 2 was transformed to o-OsB 2 after being sintered at 1500 °C for 5 min

Highly efficient upconversion luminescence in hexagonal NaYF4:Yb3+, Er3+ nanocrystals synthesized by a novel reverse microemulsion method

Science.gov (United States)

Gunaseelan, M.; Yamini, S.; Kumar, G. A.; Senthilselvan, J.

2018-01-01

A new reverse microemulsion system is proposed for the first time to synthesize NaYF4:Yb,Er nanocrystals, which demonstrated high upconversion emission in 550 and 662 nm at 980 nm diode laser excitation. The reverse microemulsion (μEs) system is comprised of CTAB and oleic acid as surfactant and 1-butanol co-surfactant and isooctane oil phase. The surfactant to water ratio is able to tune the microemulsion droplet size from 14 to 220 nm, which eventually controls the crystallinity and particulate morphology of NaYF4:Yb,Er. Also, the microemulsion precursor and calcination temperature plays certain role in transforming the cubic NaYF4:Yb,Er to highly luminescent hexagonal crystal structured upconversion material. Single phase hexagonal NaYF4:YbEr nanorod prepared by water-in-oil reverse microemulsion (μEs) gives intense red upconversion emission. Both nanosphere and nanorod shaped NaYF4:Yb,Er was obtained, but nanorod morphology resulted an enhanced upconversion luminescence. The structural, morphological, thermal and optical luminescence properties of the NaYF4:Yb,Er nanoparticles are discussed in detail by employing powder X-ray diffraction, dynamic light scattering, high resolution electron microscopy, TGA-DTA, UV-DRS, FTIR and photoluminescence spectroscopy. Intense upconversion emission achieved in the microemulsion synthesized NaYF4:Yb3+,Er3+ nanocrystal can make it as useful optical phosphor for solar cell applications.

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

Energy Technology Data Exchange (ETDEWEB)

Si, M. S.; Gao, Daqiang, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn; Yang, Dezheng; Peng, Yong; Zhang, Z. Y.; Xue, Desheng, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China); Liu, Yushen [Jiangsu Laboratory of Advanced Functional Materials and College of Physics and Engineering, Changshu Institute of Technology, Changshu 215500 (China); Deng, Xiaohui [Department of Physics and Electronic Information Science, Hengyang Normal University, Hengyang 421008 (China); Zhang, G. P. [Department of Physics, Indiana State University, Terre Haute, Indiana 47809 (United States)

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 demonstrate 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.

Ultra-bright emission from hexagonal boron nitride defects as a new platform for bio-imaging and bio-labelling

Science.gov (United States)

Elbadawi, Christopher; Tran, Trong Toan; Shimoni, Olga; Totonjian, Daniel; Lobo, Charlene J.; Grosso, Gabriele; Moon, Hyowan; Englund, Dirk R.; Ford, Michael J.; Aharonovich, Igor; Toth, Milos

2016-12-01

Bio-imaging requires robust ultra-bright probes without causing any toxicity to the cellular environment, maintain their stability and are chemically inert. In this work we present hexagonal boron nitride (hBN) nanoflakes which exhibit narrowband ultra-bright single photon emitters1. The emitters are optically stable at room temperature and under ambient environment. hBN has also been noted to be noncytotoxic and seen significant advances in functionalization with biomolecules2,3. We further demonstrate two methods of engineering this new range of extremely robust multicolour emitters across the visible and near infrared spectral ranges for large scale sensing and biolabeling applications.

Resonant A1 phonon and four-magnon Raman scattering in hexagonal HoMnO3 thin film

International Nuclear Information System (INIS)

Chen Xiangbai; Thi Minh Hien, Nguyen; Yang, In-Sang; Lee, D; Jang, S-Y; Noh, T W

2010-01-01

We present the results of resonant Raman scattering of the A 1 phonon at 680 cm -1 and of the four-magnon at 760 cm -1 in hexagonal HoMnO 3 thin film. We find that the A 1 phonon at 680 cm -1 shows a strong resonance effect near the on-site Mn d-d transition at ∼1.7 eV. Our Raman results show that the four-magnon scattering can be selectively excited with red lasers of 647 nm (1.92 eV) and 671 nm (1.85 eV), but are not detectable with green lasers of 532 nm (2.33 eV), indicating that the four-magnon scattering in hexagonal HoMnO 3 has an extremely strong resonance effect also near the on-site Mn d-d transition at ∼1.7 eV. Furthermore, through the analyses of our study of the resonant four-magnon Raman scattering and earlier studies of the resonant two-magnon Raman scattering, we propose a simple general model for all resonant magnon scattering. Our simple general model predicts a simple method for the investigation of the spin-flipping/spin-wave in magnetic materials, which would have significant impacts on the applications of spintronic devices.

Bandgap engineered graphene and hexagonal boron nitride

Indian Academy of Sciences (India)

In this article a double-barrier resonant tunnelling diode (DBRTD) has been modelled by taking advantage of single-layer hexagonal lattice of graphene and hexagonal boron nitride (h-BN). The DBRTD performance and operation are explored by means of a self-consistent solution inside the non-equilibrium Green's ...

HEXBU-3D, a three-dimensional PWR-simulator program for hexagonal fuel assemblies

International Nuclear Information System (INIS)

Karvinen, E.

1981-06-01

HEXBU-3D is a three-dimensional nodal simulator program for PWR reactors. It is designed for a reactor core that consists of hexagonal fuel assemblies and of big follower-type control assemblies. The program solves two-group diffusion equations in homogenized fuel assembly geometry by a sophisticated nodal method. The treatment of feedback effects from xenon-poisoning, fuel temperature, moderator temperature and density and soluble boron concentration are included in the program. The nodal equations are solved by a fast two-level iteration technique and the eigenvalue can be either the effective multiplication factor or the boron concentration of the moderator. Burnup calculations are performed by tabulated sets of burnup-dependent cross sections evaluated by a cell burnup program. HEXBY-3D has been originally programmed in FORTRAN V for the UNIVAC 1108 computer, but there is also another version which is operable on the CDC CYBER 170 computer. (author)

Room-temperature synthesis and photoluminescence of hexagonal CePO4 nanorods

Science.gov (United States)

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.

Chain hexagonal cacti with the extremal eccentric distance sum.

Science.gov (United States)

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.

Thermal performance analysis of optimized hexagonal finned heat sinks in impinging air jet

Energy Technology Data Exchange (ETDEWEB)

Yakut, Kenan, E-mail: kyakut@atauni.edu.tr [Department of Mechanical Engineering, Faculty of Engineering, Atatürk University, 25100, Erzurum (Turkey); Yeşildal, Faruk, E-mail: fayesildal@agri.edu.tr [Department of Mechanical Engineering, Faculty of Patnos Sultan Alparslan Natural Sciences and Engineering, Ağrı İbrahim Çeçen University, 04100, Ağrı (Turkey); Karabey, Altuğ, E-mail: akarabey@yyu.edu.tr [Department of Machinery and Metal Technology, Erciş Vocational High School, Yüzüncü Yıl University, 65400, Van (Turkey); Yakut, Rıdvan, E-mail: ryakut@kafkas.edu.tr [Department of Mechanical Engineering, Faculty of Engineering and Architecture, Kafkas University, 36100, Kars (Turkey)

2016-04-18

In this study, thermal performance analysis of hexagonal finned heat sinks which optimized according to the experimental design and optimization method of Taguchi were investigated. Experiments of air jet impingement on heated hexagonal finned heat sinks were carried out adhering to the L{sub 18}(2{sup 1*}3{sup 6}) orthogonal array test plan. Optimum geometries were determined and named OH-1, OH-2. Enhancement efficiency with the first law of thermodynamics was analyzed for optimized heat sinks with 100, 150, 200 mm heights of hexagonal fin. Nusselt correlations were found out and variations of enhancement efficiency with Reynolds number presented in η–Re graphics.

Coincidence orientations of grains in hexagonal materials

International Nuclear Information System (INIS)

Grimmer, H.; Warrington, D.H.

1986-06-01

The connection between the rotation matrix in hexagonal lattice coordinates and an angle-axis quadruple is given. The multiplication law of quadruples is derived. It corresponds to multiplying two matrices and gives the effect of two successive rotations. The relation is given between two quadruples that describe the same relative orientation of two lattices due to their hexagonal symmetry; a unique standard description of the relative orientation is proposed. The restrictions satisfied by rotations generating coincidence site lattices (CSLs) are derived for any value of the axial ratio rho = c/a. It is shown that the law for cubic lattices, where the multiplicity SIGMA of the CSL was equal to the least common denominator of the elements of the rotation matrix, does not always hold for hexagonal lattices. A generalisation of this law to lattices of arbitrary symmetry is given and another, quicker method to determine SIGMA for hexagonal lattices is derived. Finally, convenient algorithms are described for determining bases of the CSL and the DSC lattice. (author)

Epitaxial hexagonal materials on IBAD-textured substrates

Science.gov (United States)

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 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 substrates 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.

Design of a broadband hexagonal-shaped zeroth-order resonance antenna with metamaterials

Energy Technology Data Exchange (ETDEWEB)

Woo, Dong Sik; Kim, Kang Wook; Choi, Hyun Chul [Kyungpook National University, Daegu (Korea, Republic of)

2014-11-15

A broadband hexagonal-shaped metamaterials (MTMs)-based zeroth-order resonant (ZOR) antenna was designed and fabricated. The hexagonal shape of a top patch on a mushroom structure makes not only direct-current paths between the two ends of the patch but also round-current paths along the outside of the patch, thereby widening the resonance frequency of the mushroom MTM antenna. According to the shape of the hexagon patch, the presented antenna achieved impedance bandwidth of 58.6% corresponding to ultra-wideband technology. The proposed ZOR antenna was modeled by utilizing a composite right- and left-handed (CRLH) transmission line and provided 4 to 9.3 dBi of the antenna gain with reduced size as compared to conventional microstrip antennas at Ku- to K-band frequencies.

Facile preparation of hexagonal WO{sub 3}·0.33H{sub 2}O/C nanostructures and its electrochemical properties for lithium-ion batteries

Energy Technology Data Exchange (ETDEWEB)

Liu, Zhiwei [Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Li, Ping, E-mail: ustbliping@126.com [Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Dong, Yuan [Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Wan, Qi [Energy Material & Technology Research Institute, General Research Institute for Nonferrous Metal, Beijing 100088 (China); Zhai, Fuqiang [Departament Física Aplicada, EETAC, Universitat Politècnica de Catalunya – Barcelona Tech, 08860 Castelldefels (Spain); Volinsky, Alex A. [Department of Mechanical Engineering, University of South Florida, Tampa, FL 33620 (United States); Qu, Xuanhui [Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China)

2017-02-01

Highlights: • WO{sub 3}·0.33H{sub 2}O/C was prepared by the facile synthesis & hydrothermal method. • WO{sub 3}·0.33H{sub 2}O/C electrode capacity is higher than the reported orthorhombic WO{sub 3}·0.33H{sub 2}O. • The specific structure can provide efficient channels for the fast transport of Li{sup +}. - Abstract: Nano-sized hexagonal WO{sub 3}·0.33H{sub 2}O/C is prepared by the solution combustion synthesis & hydrothermal method. This material has been used as the anode for high performance lithium-ion batteries for the first time. Carbon layer is uniformly coated on hexagonal WO{sub 3}·0.33H{sub 2}O nanoparticles. The samples are characterized by X-ray diffraction (XRD), thermal analysis (TG-DSC), Raman spectra, scanning and transmission electron microscopy (FESEM and TEM). Electrochemical properties are studied by cyclic voltammetry and galvanostatic charge/discharge cycling. Prepared WO{sub 3}·0.33H{sub 2}O/C electrode shows high and reversible capacity of 768 mAh g{sup −1} after 200 cycles at 100 mA g{sup −1}, which is higher than the reported orthorhombic WO{sub 3}·0.33H{sub 2}O. The specific structure can provide efficient channels for transporting Li{sup +} swiftly. Therefore, hexagonal WO{sub 3}·0.33H{sub 2}O/C shows a great potential as the anode material for lithium-ion batteries.

Discrete breathers in a two-dimensional hexagonal Fermi Pasta Ulam lattice

Science.gov (United States)

Butt, Imran A.; Wattis, Jonathan A. D.

2007-02-01

We consider a two-dimensional Fermi-Pasta-Ulam (FPU) lattice with hexagonal symmetry. Using asymptotic methods based on small amplitude ansatz, at third order we obtain a reduction to a cubic nonlinear Schrödinger equation (NLS) for the breather envelope. However, this does not support stable soliton solutions, so we pursue a higher order analysis yielding a generalized NLS, which includes known stabilizing terms. We present numerical results which suggest that long-lived stationary and moving breathers are supported by the lattice. We find breather solutions which move in an arbitrary direction, an ellipticity criterion for the wavenumbers of the carrier wave, asymptotic estimates for the breather energy, and a minimum threshold energy below which breathers cannot be found. This energy threshold is maximized for stationary breathers and becomes vanishingly small near the boundary of the elliptic domain where breathers attain a maximum speed. Several of the results obtained are similar to those obtained for the square FPU lattice (Butt and Wattis 2006 J. Phys. A: Math. Gen. 39 4955), though we find that the square and hexagonal lattices exhibit different properties in regard to the generation of harmonics, and the isotropy of the generalized NLS equation.

Novel high pressure hexagonal OsB2 by mechanochemistry

Science.gov (United States)

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.

Island shape, size and interface dependency on electronic and magnetic properties of graphene hexagonal-boron nitride (h-BN) in-plane hybrids

Science.gov (United States)

Akman, Nurten; Özdoğan, Cem

2018-04-01

We systematically investigate the energetics of ion implantation, stability, electronic, and magnetic properties of graphene/hexagonal boron nitrate (h-BN) in-plane hybrids through first principle calculations. We consider hexagonal and triangular islands in supercells of graphene and h-BN layouts. In the case of triangular islands, both phases mix with each other by either solely Csbnd N or Csbnd B bonds. We also patterned triangles with predominating Csbnd N or Csbnd B bonds at their interfaces. The energetics of island implantation is discussed in detail. Formation energies point out that the island implantation could be even exothermic for all hybrids studied in this work. Effects of size and shape of the island, and dominating bonding sort at the island-layout interfaces on the stability, band gap, and magnetic properties of hybrids are studied particularly. The hybrids become more stable with increasing island size. Regardless of the layout, hybrids with hexagonal islands are all non-magnetic and semiconducting. One can thus open a band gap in the semimetallic graphene by mixing it with the h-BN phase. In general, hybrids containing graphene triangles show metallic property and exhibit considerable amount of magnetic moments for possible localized spin utilizations. Total magnetic moment of hybrids with both graphene and h-BN layouts increases with growing triangle island as well. The spin densities of magnetic hybrids are derived from interfaces of the islands and diminish towards their center. We suggest that the increase in stability and magnetic moment depend on the number of atoms at the interfaces rather than the island size.

Bifurcation theory for hexagonal agglomeration in economic geography

CERN Document Server

Ikeda, Kiyohiro

2014-01-01

This book contributes to an understanding of how bifurcation theory adapts to the analysis of economic geography. It is easily accessible not only to mathematicians and economists, but also to upper-level undergraduate and graduate students who are interested in nonlinear mathematics. The self-organization of hexagonal agglomeration patterns of industrial regions was first predicted by the central place theory in economic geography based on investigations of southern Germany. The emergence of hexagonal agglomeration in economic geography models was envisaged by Krugman. In this book, after a brief introduction of central place theory and new economic geography, the missing link between them is discovered by elucidating the mechanism of the evolution of bifurcating hexagonal patterns. Pattern formation by such bifurcation is a well-studied topic in nonlinear mathematics, and group-theoretic bifurcation analysis is a well-developed theoretical tool. A finite hexagonal lattice is used to express uniformly distri...

Preparation and thermal properties of polyacrylonitrile/hexagonal boron nitride composites

International Nuclear Information System (INIS)

Madakbaş, Seyfullah; Çakmakçı, Emrah; Kahraman, Memet Vezir

2013-01-01

Highlights: ► PAN/h-BN composites with improved thermal stability were prepared. ► Thermal properties of composites were analysed by TGA and DSC. ► Flame retardancy of the composites increased up to 27%. - Abstract: Polyacrylonitrile is a thermoplastic polymer with unique properties and it has several uses. However its flammability is a major drawback for certain applications. In this study it was aimed to prepare polyacrylonitrile (PAN)/hexagonal boron nitride (h-BN) composites with improved flame retardancy and thermal stability. Chemical structures of the composites were characterized by FTIR analysis. Thermal properties of these novel composites were analysed by TGA and DSC measurements. Glass transition temperatures and char yields increased with increasing h-BN percentage. Flame retardancy of the PAN composite materials improved with the addition of h-BN and the LOI value reached to 27% from 18%. Furthermore, the surface morphology of the composites was investigated by SEM analysis.

Novel high pressure hexagonal OsB{sub 2} by mechanochemistry

Energy Technology Data Exchange (ETDEWEB)

Xie, Zhilin; Graule, Moritz [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Orlovskaya, Nina, E-mail: Nina.Orlovskaya@ucf.edu [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Andrew Payzant, E. [Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831 (United States); Cullen, David A. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Blair, Richard G. [Department of Chemistry, University of Central Florida, Orlando, FL 32816 (United States)

2014-07-01

Hexagonal OsB{sub 2}, 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 OsB{sub 2} 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 OsB{sub 2} 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 OsB{sub 2} 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 OsB{sub 2} 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 OsB{sub 2} 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. - Graphical abstract: High resolution transmission electron micrograph of hexagonal OsB{sub 2} nanocrystallite with corresponding fast Fourier transform and simulated diffraction pattern. - Highlights: • Hexagonal OsB{sub 2} has been synthesized for the first time by mechanochemical method. • Hexagonal OsB{sub 2} crystallizes in P63/mmc space group (No. 194), a=2.916 Å and c=7.376 Å. • The hexagonal structure was confirmed by a transmission electron microscope. • No phase transformation was observed after being annealed at 1050 °C for 6 days. • 20 wt% of h-OsB{sub 2} was transformed to o-OsB{sub 2} after being sintered at 1500 °C for 5 min.

First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

2014-02-01

All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

Solution of the Neutron transport equation in hexagonal geometry using strongly discontinuous nodal schemes; Solucion de la Ecuacion de transporte de neutrones en geometria hexagonal usando esquemas nodales fuertemente discontinuos

Energy Technology Data Exchange (ETDEWEB)

Mugica R, C.A.; Valle G, E. del [IPN, ESFM, Departamento de Ingenieria Nuclear, 07738 Mexico D.F. (Mexico)]. e-mail: cmugica@ipn.mx

2005-07-01

In 2002, E. del Valle and Ernest H. Mund developed a technique to solve numerically the Neutron transport equations in discrete ordinates and hexagonal geometry using two nodal schemes type finite element weakly discontinuous denominated WD{sub 5,3} and WD{sub 12,8} (of their initials in english Weakly Discontinuous). The technique consists on representing each hexagon in the union of three rhombuses each one of which it is transformed in a square in the one that the methods WD{sub 5,3} and WD{sub 12,8} were applied. In this work they are solved the mentioned equations of transport using the same discretization technique by hexagon but using two nodal schemes type finite element strongly discontinuous denominated SD{sub 3} and SD{sub 8} (of their initials in english Strongly Discontinuous). The application in each case as well as a reference problem for those that results are provided for the effective multiplication factor is described. It is carried out a comparison with the obtained results by del Valle and Mund for different discretization meshes so much angular as spatial. (Author)

Inserting Stress Analysis of Combined Hexagonal Aluminum Honeycombs

Directory of Open Access Journals (Sweden)

Xiangcheng Li

2016-01-01

Full Text Available Two kinds of hexagonal aluminum honeycombs are tested to study their out-of-plane crushing behavior. In the tests, honeycomb samples, including single hexagonal aluminum honeycomb (SHAH samples and two stack-up combined hexagonal aluminum honeycombs (CHAH samples, are compressed at a fixed quasistatic loading rate. The results show that the inserting process of CHAH can erase the initial peak stress that occurred in SHAH. Meanwhile, energy-absorbing property of combined honeycomb samples is more beneficial than the one of single honeycomb sample with the same thickness if the two types of honeycomb samples are completely crushed. Then, the applicability of the existing theoretical model for single hexagonal honeycomb is discussed, and an area equivalent method is proposed to calculate the crushing stress for nearly regular hexagonal honeycombs. Furthermore, a semiempirical formula is proposed to calculate the inserting plateau stress of two stack-up CHAH, in which structural parameters and mechanics properties of base material are concerned. The results show that the predicted stresses of three kinds of two stack-up combined honeycombs are in good agreement with the experimental data. Based on this study, stress-displacement curve of aluminum honeycombs can be designed in detail, which is very beneficial to optimize the energy-absorbing structures in engineering fields.

Effect of plasma absorption on dust lattice waves in hexagonal dust crystals

Science.gov (United States)

Kerong, HE; Hui, CHEN; Sanqiu, LIU

2018-04-01

In the present paper, the effect of plasma absorption on lattice waves in 2D hexagonal dust crystals is investigated. The dispersion relations with the effect of plasma absorption are derived. It is found that the temperature effect (electron-to-ion temperature ratio τ) enhances the frequency of the dust lattice waves, while the spatial effect (dimensionless Debye shielding parameter \\tilde{κ }) weakens the frequency of the dust lattice waves. In addition, the system stabilities under the conditions of plasma absorption are studied. It is found that the temperature effect narrows the range of instability, while the spatial effect extends this range. And the range of instability is calculated, i.e. the system will always in the stable state regardless of the value of \\tilde{κ } when τ > 3.5. However, the system will be unstable when τ = 1 and \\tilde{κ }> 4.1.

Epitaxial hexagonal materials on IBAD-textured substrates

Energy Technology Data Exchange (ETDEWEB)

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 substrates 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.

From ring-in-ring to sphere-in-sphere: self-assembly of discrete 2D and 3D architectures with increasing stability.

Science.gov (United States)

Sun, Bin; Wang, Ming; Lou, Zhichao; Huang, Mingjun; Xu, Chenglong; Li, Xiaohong; Chen, Li-Jun; Yu, Yihua; Davis, Grant L; Xu, Bingqian; Yang, Hai-Bo; Li, Xiaopeng

2015-02-04

Directed by increasing the density of coordination sites (DOCS) to increase the stability of assemblies, discrete 2D ring-in-rings and 3D sphere-in-sphere were designed and self-assembled by one tetratopic pyridyl-based ligand with 180° diplatinum(II) acceptors and naked Pd(II), respectively. The high DOCS resulted by multitopic ligand provided more geometric constraints to form discrete structures with high stability. Compared to reported supramolecular hexagons and polyhedra by ditotpic ligands, the self-assembly of such giant architectures using multitopic ligands with all rigid backbone emphasized the structural integrity with precise preorganization of entire architecture, and required elaborate synthetic operations for ligand preparation. In-depth structural characterization was conducted to support desired structures, including multinuclear NMR ((1)H, (31)P, and (13)C) analysis, 2D NMR spectroscopy (COSY and NOESY), diffusion-ordered NMR spectroscopy (DOSY), multidimensional mass spectrometry, TEM and AFM. Furthermore, a quantitative definition of DOCS was proposed to compare 2D and 3D structures and correlate the DOCS and stability of assemblies in a quantitative manner. Finally, ring-in-rings in DMSO or DMF could undergo hierarchical self-assembly into the ordered nanostructures and generated translucent supramolecular metallogels.

Multidirection Piezoelectricity in Mono- and Multilayered Hexagonal α-In2Se3

KAUST Repository

Xue, Fei

2018-04-25

Piezoelectric materials have been widely used for sensors, actuators, electronics, and energy conversion. Two-dimensional (2D) ultrathin semiconductors, such as monolayer h-BN and MoS2 with their atom-level geometry, are currently emerging as new and attractive members of the piezoelectric family. However, their piezoelectric polarization is commonly limited to the in-plane direction of odd-number ultrathin layers, largely restricting their application in integrated nanoelectromechanical systems. Recently, theoretical calculations have predicted the existence of out-of-plane and in-plane piezoelectricity in monolayer α-In2Se3. Here, we experimentally report the coexistence of out-of-plane and in-plane piezoelectricity in monolayer to bulk α-In2Se3, attributed to their noncentrosymmetry originating from the hexagonal stacking. Specifically, the corresponding d33 piezoelectric coefficient of α-In2Se3 increases from 0.34 pm/V (monolayer) to 5.6 pm/V (bulk) without any odd-even effect. In addition, we also demonstrate a type of α-In2Se3-based flexible piezoelectric nanogenerator as an energy-harvesting cell and electronic skin. The out-of-plane and in-plane piezoelectricity in α-In2Se3 flakes offers an opportunity to enable both directional and nondirectional piezoelectric devices to be applicable for self-powered systems and adaptive and strain-tunable electronics/optoelectronics.

Controllable synthesis of hexagonal ZnO–carbon core–shell microrods and the removal of ZnO to form hexagonal carbon microtubes

Energy Technology Data Exchange (ETDEWEB)

Xiao, Yong, E-mail: xy91007@163.com [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China); He, Wenqi; Gao, Chuang [Department of Chemistry and Institute of Nanochemistry, Jinan University, Guangzhou 510632 (China); Zheng, Mingtao; Lie, Bingfu; Liu, Xiaotang [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China); Liu, Yingliang, E-mail: tliuyl@163.com [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China)

2013-06-15

A simple and efficient approach was developed to produce regular and uniform shaped hexagonal ZnO–C core–shell micro-rods and carbon micro-tubes. A single-source raw material, zinc acetate dihydrate, has been used for the in situ generation of the hexagonal ZnO–C micro-rods in a sealed autoclave system at 500 °C for 12 h without a catalyst. The resulting products were characterized by X-ray powder diffraction, scanning and transmission electron microscopy, energy-dispersive X-ray analysis and room-temperature photoluminescence spectroscopy (PL). The partial or complete carbon coating on the ZnO surfaces plays an important role in modifying the PL properties. Impacting factors including thermolysis temperature, time and dose of the reactant on the evolution of the hexagonal shape were investigated. A possible formation diagram for the materials has been proposed and discussed based on the features of the reaction system. - Highlights: • Hexagonal ZnO–C core–shell microrods were synthesized by the lower temperature decomposition of zinc acetate. • The novel hexagonal carbon microtubes can gain by simply handling with dilute acid. • The partial or complete carbon coating on the ZnO surfaces plays an important role in modifying the PL properties. • A possible formation diagram for the materials has been proposed.

Characterization of the secondary flow in hexagonal ducts

Science.gov (United States)

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.

Enhanced sensitivity in a butterfly gyroscope with a hexagonal oblique beam

Energy Technology Data Exchange (ETDEWEB)

Xiao, Dingbang; Cao, Shijie; Hou, Zhanqiang, E-mail: houzhanqiang@nudt.edu.cn; Chen, Zhihua; Wang, Xinghua; Wu, Xuezhong [College of Mechatronics Engineering and Automation, National University of Defense Technology, Changsha, Hunan, 410073 (China)

2015-04-15

A new approach to improve the performance of a butterfly gyroscope is developed. The methodology provides a simple way to improve the gyroscope’s sensitivity and stability, by reducing the resonant frequency mismatch between the drive and sense modes. This method was verified by simulations and theoretical analysis. The size of the hexagonal section oblique beam is the major factor that influences the resonant frequency mismatch. A prototype, which has the appropriately sized oblique beam, was fabricated using precise, time-controlled multilayer pre-buried masks. The performance of this prototype was compared with a non-tuned gyroscope. The scale factor of the prototype reaches 30.13 mV/ °/s, which is 15 times larger than that obtained from the non-tuned gyroscope. The bias stability of the prototype is 0.8 °/h, which is better than the 5.2 °/h of the non-tuned devices.

Coherent memory functions for finite systems: hexagonal photosynthetic unit

International Nuclear Information System (INIS)

Barvik, I.; Herman, P.

1990-10-01

Coherent memory functions entering the Generalized Master Equation are presented for an hexagonal model of a photosynthetic unit. Influence of an energy heterogeneity on an exciton transfer is an antenna system as well as to a reaction center is investigated. (author). 9 refs, 3 figs

Stabilisation of late transition metal and noble metal films in hexagonal and body centred tetragonal phases by epitaxial growth

Energy Technology Data Exchange (ETDEWEB)

Hueger, E.

2005-08-26

In this work ultrathin metallic films with a crystal phase different to their natural bulk structure were produced by hetero-epitaxial growth on metallic substrates. A further aim of this work was to understand the initiation, growth and stability of crystal phase modifications of these films. there exist cases where the films turn beyond the pseudomorphic-growth to a crystal phase different from their natural bulk structure. The present work presents and discusses such a case in addition to the general phenomenon of pseudomorphic-growth. In particular it is shown that metals whose natural phase is face centred cubic (fcc) can be grown in body centred tetragonal (bct) or hexagonal close packed (hcp) phases in the form of thin films on (001) surfaces of appropriate substrates. The growth behavior, electron diffraction analysis, appearance conditions, geometric fit considerations, examples and a discussion of the phase stability of non-covered films and superlattices is given reviewing all epitaxial-systems whose diffraction pattern can be explained by the hexagonal or pseudomorphic bct phase. (orig.)

Thermochemistry of selected trivalent lanthanide and americium compounds: orthorhombic and hexagonal hydroxycarbonates

International Nuclear Information System (INIS)

Rorif, F.; Fuger, J.; Desreux, J.F.

2005-01-01

The molar enthalpies of dissolution of a number of well-characterized hexagonal hydroxycarbonates Ln(OH)CO 3 (hex) (Ln = La, Nd, Sm, Eu) in 6.00 mol dm -3 HCl were measured at 298.15K. A new sealed solution micro-calorimeter was developed for this purpose. It was made of an 18-carat gold alloy in order to improve the performances of a calorimeter previously built in our laboratory. The following standard molar enthalpies of formation, Δ f H m [Ln(OH)CO 3 , hex], in kJ mol -1 , were calculated: -(1627.8±1.6), -(1614.8±1.9), -(1613.4±1.6), and -(1523.0±3.0), for the La, Nd, Sm, and Eu compounds, respectively. These results allowed an extrapolation to Δ f H m [Eu(OH)CO 3 .0.5H 2 O, orth] = -(1653.4±3.6) kJ mol -1 and to Δ f H m [Am(OH)CO 3 , hex] = -(1552.5±3.3) kJ mol -1 . Using auxiliary data and estimated entropies, the solubility products of the hexagonal hydroxycarbonates were calculated. They are compared here with values deduced from solubility and calorimetric measurements for the corresponding orthorhombic hydroxycarbonates. Our approach generally leads to values similar to those deduced from solubility studies. The orthorhombic form is found to be metastable with respect to the hexagonal form. (orig.)

[Measurement of plasma parameters in cluster hexagon pattern discharge by optical emission spectrum].

Science.gov (United States)

Dong, Li-Fang; Shen, Zhong-Kai; Li, Xin-Chun; Liu, Liang; Lu, Ning; Shang, Jie

2012-09-01

The cluster hexagon pattern was obtained in a dielectric barrier discharge in air/argon for the first time. Three plasma parameters, i. e. the molecular vibrational temperature, the molecular rotational temperature and the average electron energy of individual cluster in cluster hexagon pattern discharge, were studied by changing the air content. The molecular vibrational temperature and the molecular rotational temperature were calculated using the second positive band system of nitrogen molecules (C 3IIu --> B 3IIg) and the first negative band system of nitrogen molecular ions (B 2Sigma(u)+ --> Chi2 Sigma(g)+). The relative intensities of the first negative system of nitrogen molecular ions (391. 4 nm) and nitrogen molecules emission spectrum line (337.1 nm) were analyzed for studying the variations of the electron energy. It was found that the three plasma parameters of individual cluster in cluster hexagon pattern increase with air content increasing from 16% to 24%.

Neutron transport in hexagonal reactor cores modeled by trigonal-geometry diffusion and simplified P{sub 3} nodal methods

Energy Technology Data Exchange (ETDEWEB)

Duerigen, Susan

2013-05-15

The superior advantage of a nodal method for reactor cores with hexagonal fuel assemblies discretized as cells consisting of equilateral triangles is its mesh refinement capability. In this thesis, a diffusion and a simplified P{sub 3} (or SP{sub 3}) neutron transport nodal method are developed based on trigonal geometry. Both models are implemented in the reactor dynamics code DYN3D. As yet, no other well-established nodal core analysis code comprises an SP{sub 3} transport theory model based on trigonal meshes. The development of two methods based on different neutron transport approximations but using identical underlying spatial trigonal discretization allows a profound comparative analysis of both methods with regard to their mathematical derivations, nodal expansion approaches, solution procedures, and their physical performance. The developed nodal approaches can be regarded as a hybrid NEM/AFEN form. They are based on the transverse-integration procedure, which renders them computationally efficient, and they use a combination of polynomial and exponential functions to represent the neutron flux moments of the SP{sub 3} and diffusion equations, which guarantees high accuracy. The SP{sub 3} equations are derived in within-group form thus being of diffusion type. On this basis, the conventional diffusion solver structure can be retained also for the solution of the SP{sub 3} transport problem. The verification analysis provides proof of the methodological reliability of both trigonal DYN3D models. By means of diverse hexagonal academic benchmark and realistic detailed-geometry full-transport-theory problems, the superiority of the SP{sub 3} transport over the diffusion model is demonstrated in cases with pronounced anisotropy effects, which is, e.g., highly relevant to the modeling of fuel assemblies comprising absorber material.

Thermodynamics of the hexagonal close-packed iron-nitrogen system from first-principles

DEFF Research Database (Denmark)

Bakkedal, Morten Bjørn

to hexagonal systems and a numerically tractable extended equation of state is developed to describe thermody-namic equilibrium properties at finite temperature.The model is applied to ε-Fe3N specifically. Through the versatility of the model, equi-librium lattice parameters, the bulk modulus, and the thermal......First-principles thermodynamic models are developed for the hexagonal close-packed ε-Fe-N system. The system can be considered as a hexagonal close-packed host lattice of iron atoms and with the nitrogen atoms residing on a sublattice formed by the octahedral interstices. The iron host lattice...... is assumed fixed.The models are developed entirely from first-principles calculations based on fundamen-tal quantum mechanical calculation through the density functional theory approach with the atomic numbers and crystal structures as the only input parameters. A complete thermody-namic description should...

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

Science.gov (United States)

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.

Growth of hexagonal NaGdF{sub 4} nanocrystals based on cubic Ln{sup 3+}: CaF{sub 2} precursors and the multi-color upconversion emissions

Energy Technology Data Exchange (ETDEWEB)

Lei, Lei; Chen, Daqin, E-mail: dqchen@fjirsm.ac.cn; Yu, Yunlong; Zhang, Rui; Ling, Hang; Xu, Ju; Huang, Feng; Wang, Yuansheng, E-mail: yswang@fjirsm.ac.cn

2014-04-05

Graphical abstract: We reported a novel hetero-valence cation exchange route to synthesize Ln: NaGdF4 upconversion nanocrystals for the first time. -- Highlights: • The Ln3+: NaGdF4 nanocrystals were synthesized based on the Ln3+: CaF2 precursors. • The microstructures of nanocrystals were characterized. • The multi-color upconversion emissions were easily realized. -- Abstract: Lanthanide-doped upconversion nanomaterials have attracted great attention recently for their potential applications in the fields of bio-label, three-dimensional display, solar cell and so on. In this article, we report a new strategy to prepare hexagonal Ln{sup 3+}:NaGdF{sub 4} upconversion nanocrystals. Unlike the routine way of synthesizing NaGdF{sub 4} nanocrystals through nucleation and growth, the formation of hexagonal NaGdF{sub 4} nanocrystals herein is realized based on the Ln{sup 3+}-doped cubic CaF{sub 2} precursors, following a hetero-valence cation exchange process between Gd{sup 3+}/Na{sup +} and Ca{sup 2+}. Evidently, Ln{sup 3+} dopants in the CaF{sub 2} precursors are retained in the finally formed hexagonal NaGdF{sub 4} nanocrystals and, subsequently, multi-color upconversion emissions are easily realized by simply adjusting the Ln{sup 3+} dopant species and contents in the CaF{sub 2} precursors. This novel hetero-valence cation exchange route may open up a new pathway to synthesize nanomaterials that cannot be fabricated directly.

Soft Soil Improvement for Sub-grade Layer Using Hexagonal Micropiles Layout

Science.gov (United States)

Ambak, K.; Abdullah, N. A. H.; Yusoff, M. F.; Abidin, M. H. Z.

2018-04-01

Soft soil problems are often associated with sediment and stability where it represents a major challenge in Geotechnical Engineering. Research on a soft soil was carried out to determine the level of sediment resulting from the applied load and thus compare the most ideal form of arrangement by the results obtained from bearing capacity. The study was conducted at Research Centre for Soft Soil (RECESS), UTHM by using kaolin. There are several tests conducted on kaolin before the arrangement of pile which is liquid limit test. Through these tests, the level of water content can be maintained which is 1.2 liquid limit where it is in the homogeneous condition. Density test also carried to know weight of kaolin and water that needed in the model. Meanwhile, large strain consolidation test carried on the soil by placing a load of 8 kPa. Then, the pile was arranged in the soil in the shape of a hexagon and square. Load was increased to 12 kPa and imposed on the surface of the pile with a different forms. After 24 hours, the reading of sediment was measured everyday and the process collecting data conducted for 3 week. Based on data obtained, time against sediment can be plotted. To determine the bearing capacity, direct shear test was conducted to get the value coefficient of cohesion, c as a parameter in the calculation of the soil bearing capacity. The results showed that the rate of settlement occurs is different where hexagonal form less the rate of settlement compared to square form which is 64.2% while the results of bearing capacity have the same value.

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires

KAUST Repository

Wang, Ping

2015-12-22

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires (NWs) is demonstrated on InN NWs. In-polarity InN NWs form typical hexagonal structure with pyramidal growth front, whereas N-polarity InN NWs slowly turn to the shape of hexagonal pyramid and then convert to an inverted pyramid growth, forming diagonal pyramids with flat surfaces and finally coalescence with each other. This contrary growth behavior driven by lattice-polarity is most likely due to the relatively lower growth rate of the (0001 ̅) plane, which results from the fact that the diffusion barriers of In and N adatoms on the (0001) plane (0.18 and 1.0 eV, respectively) are about two-fold larger in magnitude than those on the (0001 ̅) plane (0.07 and 0.52 eV), as calculated by first-principles density functional theory (DFT). The formation of diagonal pyramids for the N-polarity hexagonal NWs affords a novel way to locate quantum dot in the kink position, suggesting a new recipe for the fabrication of dot-based devices.

Computational study of packing a collagen-like molecule: quasi-hexagonal vs "Smith" collagen microfibril model.

Science.gov (United States)

Lee, J; Scheraga, H A; Rackovsky, S

1996-01-01

The lateral packing of a collagen-like molecule, CH3CO-(Gly-L-Pro-L-Pro)4-NHCH3, has been examined by energy minimization with the ECEPP/3 force field. Two current packing models, the Smith collagen microfibril twisted equilateral pentagonal model and the quasi-hexagonal packing model, have been extensively investigated. In treating the Smith microfibril model, energy minimization was carried out on various conformations including those with the symmetry of equivalent packing, i.e., in which the triple helices were arranged equivalently with respect to each other. Both models are based on the experimental observation of the characteristic axial periodicity, D = 67 nm, of light and dark bands, indicating that, if any superstructure exists, it should consist of five triple helices. The quasi-hexagonal packing structure is found to be energetically more favorable than the Smith microfibril model by as much as 31.2 kcal/mol of five triple helices. This is because the quasi-hexagonal packing geometry provides more nonbonded interaction possibilities between triple helices than does the Smith microfibril geometry. Our results are consistent with recent x-ray studies with synthetic collagen-like molecules and rat tail tendon, in which the data were interpreted as being consistent with either a quasi-hexagonal or a square-triangular structure.

Simulation of a reactor FBR with hexagonal-Z geometry using the code PARCS 3.1

International Nuclear Information System (INIS)

Reyes F, M. C.; Del Valle G, E.; Filio L, C.

2013-10-01

The nuclear reactor core type FBR (Fast Breeder Reactor) was modeled in three dimensions of hexagonal-Z geometry using the code PARCS (Purdue Advanced Reactor Core Simulator) version 3.1 developed by Purdue University researchers. To carry out the modeling of the mentioned reactor was taken the corresponding information to one of the described benchmarks in the document NEACRP-L-330 (3-D Neutron Transport Benchmarks, 1991); fundamentally the corresponding to the geometric data and the cross sections. Being a quick reactor of breeding, known as the Knk-II, for which are considered 4 energy groups without dispersions up. The reactor core is formed by prismatic elements of hexagonal transversal cut where part of them only corresponds to nuclear fuel assemblies. This has four reflector rings and 6 identical control elements that together with the active part of the core is configured with 8 different types of elements.With the extracted information of the mentioned document the entrance file was prepared for PARCS 3.1 only considering a sixth part of the core due to the symmetry that presents their configuration. The NEACRP-L-330 shows a wide range of results reported by those who collaborated in its elaboration using different solution techniques that go from the Monte Carlo method to the approaches S 2 and P 1 . Of all the results were selected those obtained with the code HEXNOD, to which were carried out a comparison of the effective multiplication factor, being smaller differences to the 300 pcm, for three different scenarios: a) with the control bars extracted totally, b) with the semi-inserted control bars and c) with the control bars inserted completely and two different axial meshes, a thick mesh with 14 slices and another fine with 38, that which implies that the results can be considered very similar among if same. Radial maps and axial profiles are included, as much of the power as of the neutrons flow. (Author)

Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

Science.gov (United States)

Nagatkin, A. N.; Dyshlovenko, P. E.

2018-01-01

The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

Renormalization of spin excitations in hexagonal HoMnO3 by magnon-phonon coupling

Science.gov (United States)

Kim, Taehun; Leiner, Jonathan C.; Park, Kisoo; Oh, Joosung; Sim, Hasung; Iida, Kazuki; Kamazawa, Kazuya; Park, Je-Geun

2018-05-01

Hexagonal HoMnO3, a two-dimensional Heisenberg antiferromagnet, has been studied via inelastic neutron scattering. A simple Heisenberg model with a single-ion anisotropy describes most features of the spin-wave dispersion curves. However, there is shown to be a renormalization of the magnon energies located at around 11 meV. Since both the magnon-magnon interaction and magnon-phonon coupling can affect the renormalization in a noncollinear magnet, we have accounted for both of these couplings by using a Heisenberg XXZ model with 1 /S expansions [1] and the Einstein site phonon model [13], respectively. This quantitative analysis leads to the conclusion that the renormalization effect primarily originates from the magnon-phonon coupling, while the spontaneous magnon decay due to the magnon-magnon interaction is suppressed by strong two-ion anisotropy.

DUMA - a program to display distributions in hexagonal geometry

International Nuclear Information System (INIS)

Tran Quoc Dung; Makai, M.

1987-09-01

DUMA program displays hexagonal structures applied in WWER-440 reactors or one or two distributions in them. It helps users to display either integer, literal or real arrays in an arbitrary hexagonal structure. Possible applications: displaying reactor core layout, power distribution or activity measurements. (author)

Loading pattern optimization in hexagonal geometry using PANTHER

International Nuclear Information System (INIS)

Parks, G.T.; Knight, M.P.

1996-01-01

The extension of the loading pattern optimization capability of Nuclear Electric's reactor physics code PANTHER to hexagonal geometry cores is described. The variety of search methods available and the code's performance are illustrated by an example in which three search different methods are used in turn in order to find an optimal reload design for a sample hexagonal geometry problem. (author)

Solution of the Neutron transport equation in hexagonal geometry using strongly discontinuous nodal schemes

International Nuclear Information System (INIS)

Mugica R, C.A.; Valle G, E. del

2005-01-01

In 2002, E. del Valle and Ernest H. Mund developed a technique to solve numerically the Neutron transport equations in discrete ordinates and hexagonal geometry using two nodal schemes type finite element weakly discontinuous denominated WD 5,3 and WD 12,8 (of their initials in english Weakly Discontinuous). The technique consists on representing each hexagon in the union of three rhombuses each one of which it is transformed in a square in the one that the methods WD 5,3 and WD 12,8 were applied. In this work they are solved the mentioned equations of transport using the same discretization technique by hexagon but using two nodal schemes type finite element strongly discontinuous denominated SD 3 and SD 8 (of their initials in english Strongly Discontinuous). The application in each case as well as a reference problem for those that results are provided for the effective multiplication factor is described. It is carried out a comparison with the obtained results by del Valle and Mund for different discretization meshes so much angular as spatial. (Author)

Growth of high-quality hexagonal InN on 3C-SiC (001) by molecular beam epitaxy

International Nuclear Information System (INIS)

Yaguchi, Hiroyuki; Hijikata, Yasuto; Yoshida, Sadafumi; Kitamura, Yoshihiro; Nishida, Kenji; Iwahashi, Yohei

2005-01-01

We have grown hexagonal InN (h-InN) films on 3C-SiC (001) substrates by RF-N 2 plasma molecular beam epitaxy taking account of small lattice mismatch between h-InN (10-10) and 3C-SiC (110). It was found from X-ray diffraction (XRD) measurements that h-InN grows with h-InN (0001) vertical stroke vertical stroke 3C-SiC (001) and h-InN (1-100) vertical stroke vertical stroke 3C-SiC (110). XRD measurements also revealed that the h-InN epitaxial layers grown on 3C-SiC (001) are composed of single domain. Strong and sharp photoluminescence from the h-InN was clearly observed at around 0.69 eV. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Fronts between hexagons and squares in a generalized Swift-Hohenberg equation

DEFF Research Database (Denmark)

Kubstrup, Christian; Herrero, H.; Pérez-García, C.

1996-01-01

Pinning effects in domain walls separating different orientations in patterns in nonequilibrium systems, are studied. Usually; theoretical studies consider perfect structures, but in experiments, point defects, grain boundaries, etc., always appear. The aim of this paper is to perform an analysis...... of the stability of fronts between hexagons and squares in a generalized Swift-Hohenberg model equation. We focus the analysis on pinned fronts between domains with different symmetries by using amplitude equations and by considering the small-scale structure in the pattern. The conditions for pinning effects...... and stable fronts are determined. This study is completed with direct simulations of the generalized Swift-Hohenberg equation. The results agree qualitatively with recent observations in convection and in ferrofluid instabilities....

A co-ordinate system for reactor physics calculations in hexagonal geometry

International Nuclear Information System (INIS)

Burte, D.P.

1990-01-01

A method for generating all the geometric information concerning typical reactor physics calculations for a basically hexagonal reactor core or its sector involving any of the possible symmetries is presented. The geometrically allowed symmetries for regular hexagons are discussed. The approach is based on the choice of a suitable co-ordinate system, viz. one using three coplanar (including one redundant) axes, each at 120 0 with its cyclically preceding one. A code named KEKULE' is developed for a 2-D, finite difference, one-group diffusion analysis of a hexagonal core using the approach. It can cater to a full hexagonal core as well as to any symmetric sectorial part of it. The main feature of the code is that the input concerning geometry is a bare minimum. It is hoped that the approach presented will be useful even for the calculations for hexagonal fuel assemblies. (author)

Bio-synthesis of triangular and hexagonal gold nanoparticles using palm oil fronds’ extracts at room temperature

Science.gov (United States)

Usman, Adamu Ibrahim; Aziz, Azlan Abdul; Abu Noqta, Osama

2018-01-01

Development of bio-reduction techniques for nanoparticles (NPs) synthesis in medical application remains a challenge to numerous researchers. This work reports a novel technique for the synthesis of triangular and hexagonal gold nanoparticles (AuNP) using palm oil fronds’ (POFs) extracts. The functional groups in the POFs’ extracts operate as a persuasive capping and reducing agent to growth AuNPs. The prepared AuNPs were characterized using UV-vis spectrophotometry, Fourier-transform infrared (FTIR) spectroscopy, dynamic light scattering, energy filtered transmission electron microscopy (EFTEM), and x-ray diffraction (XRD). The analysis of FTIR validates the coating of alkynes and phenolic composites on the AuNPs. This shows a feasible function of biomolecules for efficient stabilization of the AuNPs. EFTEM clearly show the triangular and hexagonal shapes of the prepared AuNPs. The XRD patterns display the peaks of fcc crystal structures at (111), (200), (220), (311) and (222), with average particle sizes of 66.7 and 79.02 nm for 1% and 5% POFs extracts concentrations respectively at room temperature. While at 120 °C the average particles size recorded for 1% and 5% of POFs extract concentrations were 32.17 nm and 45.66 nm respectively, and the reaction completed in less than 2 min. The prepared NPs could be potentially applied in biomedical application, due to their excellent stability and refine morphology without agglomeration.

Electron Microscopy investigation of Sb{sub 2-x}Bi{sub x}Te{sub 3} hexagonal crystal structure growth prepared from sol–gel method

Energy Technology Data Exchange (ETDEWEB)

Tongpeng, Suparat [Center of Excellence for Innovation in Chemistry (PERCH-CIC), Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Sarakonsri, Thapanee, E-mail: tsarakonsri@gmail.com [Center of Excellence for Innovation in Chemistry (PERCH-CIC), Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Isoda, Seiji [Institute for Integrated Cell-Materials Sciences (iCeMS), Kyoto University (Japan); Haruta, Mitsutaka; Kurata, Hiroki [Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011 (Japan); Thanachayanont, Chanchana [National Metal and Materials Technology Center, 114 Thailand Science Park, Paholyothin Rd., Klong 1, KlongLuang, Pathumthani (Thailand)

2015-11-01

Sb – Bi – Te ternary compounds, with ZT values (unitless figure of merit for semiconductor materials) as high as 1.28, have long been known as the best thermoelectric materials for use in thermoelectric cooling and power generation operated near room temperature. In this research, p-type Sb{sub 2-x}Bi{sub x}Te{sub 3} (x = 0, 0.2, 0.4, 0.6, 0.8, and 1.0) compounds were synthesized by sol–gel method using bismuth (III) acetate, antimony (III) acetate and tellurium dioxide as precursors. The mole ratio of metal precursor: solvent: organic solvent was 1:60:4. The obtained gels of Sb{sub 2-x}Bi{sub x}Te{sub 3} were annealed to complete the synthesis at 773 K for 2 h under nitrogen atmosphere. Sb{sub 2}Te{sub 3}, Sb{sub 1.6}Bi{sub 0.4}Te{sub 3}, and SbBiTe{sub 3} compounds were observed by X-ray Diffraction (XRD) as main phases in samples with x = 0–0.2, 0.4–0.6, and 0.8–1.0, respectively. An increase in the lattice parameter a suggested an expansion of unit cells, due to the substitution of Bi in Sb crystallographic positions. The morphology, as revealed by Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) images, is one of aligned hexagonal nanosheets, while the Selected Area Diffraction (SAD) patterns matched well with the phases characterized by XRD. - Highlights: • Sb{sub 2-x}Bi{sub x}Te{sub 3} (x = 0.0–1.0) hexagonal nanosheets were prepared by sol–gel method. • It is the simple and economic method with the first time reported for these structures. • High crystallinity hexagonal nanosheets were oriented into small bundles form. • It is expected to have a high ZT value at room temperature.

Doping and stability of 3C-SiC: from thinfilm to bulk growth

DEFF Research Database (Denmark)

Jokubavicius, V.; Sun, J.; Linnarsson, M. K.

cell technology. Nitrogen and boron doped 3C-SiC layers can depict a new infrared LED. Hexagonal SiC is an excellent substrate for heteropeitaxial growth of 3C-SiC due to excellent compatibility in lattice constant and thermal expansion coefficient. However, the growth of 3C-SiC on such substrates......-SiC for optoelectronic applications are discussed....

Saturnian north polar region: a triangle inside the hexagon?

Science.gov (United States)

Kochemasov, Gennady G.

2010-05-01

The famous and "mysterious" stable hexagon structure around the North Pole of Saturn was earlier interpreted as projections of faces of a structural tetrahedron [1]. This "hidden" simplest Plato's polyhedron is a result of an interference of four fundamental (wave 1) warping waves having in any rotating celestial body four directions: orthogonal and diagonal. Origin of the warping waves in any celestial body is due to their movements in elliptical keplerian orbits with periodically changing accelerations. The structural tetrahedron is an intrinsic geometric feature marking the celestial bodies ubiquitous tectonic dichotomy as in a tetrahedron always there is an opposition of a face (expansion) and a vertex (contraction). In the saturnian case the tetrahedron shows a face at the north and a vertex at the south. Morphologically this is manifested by the hexagon and opposing it in the south a vertex. Blue and pink hues of the northern and southern hemispheres also underline the tectonic dichotomy. These geometric expressions are enforced by a subtle dark equilateral triangle appearing in the image PIA11682 also around the north pole and inside the hexagon (the triangle side is about 15000 km long). One angle of the triangle is clearly visible, another one just shows itself and the third one is barely distinguished. The sides of the triangle are not strait lines but slightly broken amidst lines what makes the triangle appear a bit hexagonal (spherical) and the angle is a bit bigger than 60 degrees of a classical equilateral triangle (~70 degrees). The central part of the triangle is not imaged (a black hole in the PIA11682). This image also confirms that the wide northern polar region is also densely "peppered" with bright cloudy more or less isometric spots on average 400 to 800 km across as in other latitudinal belts of Saturn [2, 3, 4]. Earlier they were observed in IR wavelengths, now they show themselves in visible wavelengths. Their origin and size were

Raman Scattering Study of the Soft Phonon Mode in the Hexagonal Ferroelectric Crystal KNiCl 3

Science.gov (United States)

Machida, Ken-ichi; Kato, Tetsuya; Chao, Peng; Iio, Katsunori

1997-10-01

Raman spectra of some phonon modes of the hexagonal ferroelectriccrystal KNiCl3are obtained in the temperature range between 290 K and 590 K, which includes the structural phase transition point T2(=561 K) at which previous measurements of dielectric constant and spontaneouspolarization as a function of temperature had shown that KNiCl3 undergoes a transition between polar phases II and III. An optical birefringence measurement carried outas a complement to the present Raman scattering revealed that this transition is of second order. Towards this transition point, the totally symmetric phonon mode with the lowest frequency observed in the room-temperature phasewas found to soften with increasing temperature.The present results provide new information on the phase-transitionmechanism and the space groups of thehigher (II)- and lower (III)-symmetric phases around T2.

Hexagonal OsB2: Sintering, microstructure and mechanical properties

International Nuclear Information System (INIS)

Xie, Zhilin; Lugovy, Mykola; Orlovskaya, Nina; Graule, Thomas; Kuebler, Jakob; Mueller, Martin; Gao, Huili; Radovic, Miladin; Cullen, David A.

2015-01-01

Highlights: • ReB 2 -type hexagonal OsB 2 powder has been densified by spark plasma sintering. • The sintered OsB 2 contains ∼80 wt.% hexagonal and ∼20 wt.% orthorhombic phases. • The average grain size of the sintered OsB 2 sample was 0.56 ± 0.26 μm. • H = 31 ± 9 GPa and E = 574 ± 112 GPa measured by nanoindentation. - Abstract: The metastable high pressure ReB 2 -type hexagonal OsB 2 bulk ceramics was produced by spark plasma sintering. The phase composition, microstructure, and mechanical behavior of the sintered OsB 2 were studied by X-ray diffraction, optical microscopy, TEM, SEM, EDS, and nanoindentation. The produced ceramics was rather porous and contained a mixture of hexagonal (∼80 wt.%) and orthorhombic (∼20 wt.%) phases as identified by X-ray diffraction and EBSD analysis. Two boron-rich phases, which do not contain Os, were also identified by TEM and SEM/EDS analysis. Nanoindentation measurements yielded a hardness of 31 ± 9 GPa and Young’s modulus of 574 ± 112 GPa, indicating that the material is rather hard and very stiff; however, it is very prone to crack formation and propagation, which is indicative of a very brittle nature of this material. Improvements in the sintering regime are required in order to produce dense, homogeneous and single phase hexagonal OsB 2 bulk ceramics

Comparison of rod-ejection transient calculations in hexagonal-Z geometry

International Nuclear Information System (INIS)

Knight, M.P.; Brohan, P.; Finnemann, H.; Huesken, J.

1995-01-01

This paper proposes a set of 3-dimensional benchmark rod ejection problems for a VVER reactor, based on the well-known NEACRP PWR rod-ejection problems defined by Siemens/KWU. Predictions for these benchmarks derived using three hexagonal-z nodal transient codes, the PANTHER code of Nuclear Electric, the HEXTIME code of Siemens/KWU, and the DYN3D code of FZ-Rossendorf are presented and compared

Study the Postbuckling of Hexagonal Piezoelectric Nanowires with Surface Effect

Directory of Open Access Journals (Sweden)

O. Rahmani

2014-04-01

Full Text Available Piezoelectric nanobeams having circular, rectangular and hexagonal cross-sections are synthesized and used in various Nano structures; however, piezoelectric nanobeams with hexagonal cross-sections have not been studied in detail. In particular, the physical mechanisms of the surface effect and the role of surface stress, surface elasticity and surface piezoelectricity have not been discussed thoroughly. The present study investigated post-buckling behavior of piezoelectric nanobeams by examining surface effects. The energy method was applied to post-buckling of hexagonal nanobeams and the critical buckling voltage and amplitude are derived analytically from bulk and surface material properties and geometric factors.

Steady squares and hexagons on a subcritical ramp

International Nuclear Information System (INIS)

Hoyle, R.B.

1995-01-01

Steady squares and hexagons on a subcritical ramp are studied, both analytically and numerically, within the framework of the lowest-order amplitude equations. On the subcritical ramp, the external stress or control parameter varies continuously in space from subcritical to supercritical values. At the subcritical end of the ramp, pattern formation is suppressed, and patterns fade away into the conduction solution. It is shown that three-dimensional patterns may change shape on a subcritical ramp. A square pattern becomes a pattern of rolls as it fades, with the roll axes aligned in the direction orthogonal to that in which the control parameter varies. Hexagons in systems with horizontal midplane symmetry become a pattern of rectangles before reaching the conduction solution. There is a suggestion that hexagons in systems which lack this symmetry might fade away through a roll pattern. Numerical simulations are used to illustrate these phenomena

Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices

DEFF Research Database (Denmark)

Ke, Yonggang; Voigt, Niels Vinther; Shih, William M.

2012-01-01

“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....

Multilayer DNA origami packed on hexagonal and hybrid lattices.

Science.gov (United States)

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

Comparison of PANTHER nodal solutions in hexagonal-z geometry

International Nuclear Information System (INIS)

Knight, M.; Hutt, P.; Lewis, I.

1995-01-01

The reactor physics code PANTHER has been extended to hexagonal geometries. Steady-state, depletion, and transient calculations with feedback can all be performed. Two hexagonal nodal flux solutions have been developed. In the first method, transverse integration is performed exactly as in the rectangular case. The resulting transverse integrated equation has singular terms, which are simply ignored. The second approach applies a conformal mapping that transforms the hexagon onto a rectangle. Pin power reconstruction has also been developed with both methods. For a benchmark VVER-1000 reactor depletion problem, both methods give accurate results for standard depletion calculations. In the more extreme situation with all rods inserted, the simpler method breaks down. However, the accuracy of the conformal solution was found to be excellent in all cases studied

Hexagonal perovskites with cationic vacancies. 16. Rhombohedral 12 L-stacking polytypes Ba/sub 3/Asup(III)M/sub 3/sup(V)vacantO/sub 12/ with Msup(V) = Nb, Ta

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-02-01

The white quaternary oxides Ba/sub 3/LaM/sub 3/sup(V)vacantO/sub 12/ with Msup(V) = Nb, Ta belong to the group of hexagonal perovskites with cationic vacancies. They crystallize in a rhombohedral 12 L-structure (sequence (hhcc)/sub 3/; space group R3m) with a = 5.75 A; c = 28.1 A (Msup(V) = Nb); a = 5.74 A; c = 28.2 A (Ta) and Z = 3. Signs for the formation of isotypic compounds with Asup(III) = Pr, Nd could be obtained as well.

System Ba/sub 2/Gdsub(2/3)vacantsub(1/3)Usub(1-x)Wsub(x)O/sub 6/ and hexagonal perovskites of an 18-layer type

Energy Technology Data Exchange (ETDEWEB)

Wischert, W; Schittenhelm, H J; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Inst. fuer Chemie

1978-04-01

In the system Ba/sub 2/Gdsub(2/3)vacantsub(1/3)Usub(1-x)Wsub(x)O/sub 6/ the formation of a continuous solid solution series is observed. With x <= 0.9 the mixed crystals have a cubic 1:1 ordered perovskite structure. With x >= 0.95 the compounds are polymorphic: besides an cubic 1:1 ordered perovskite type for x = 0.95; 0.99 and 1.00 one hexagonal layer structure exists. This lattice is in all cases rhombohedral (space group R3m) and represents an 18 L-type. Likewise the compounds Ba/sub 2/Bsub(2/3)sup(III)vacantsub(1/3)Wsup(VI)O/sub 6/ with Bsup(III) Tb-Lu and Y belong to the 18 L-type.

Stabilizing and Organizing Bi3 Cu4 and Bi7 Cu12 Nanoclusters in Two-Dimensional Metal-Organic Networks.

Science.gov (United States)

Yan, Linghao; Xia, Bowen; Zhang, Qiushi; Kuang, Guowen; Xu, Hu; Liu, Jun; Liu, Pei Nian; Lin, Nian

2018-04-16

Multinuclear heterometallic nanoclusters with controllable stoichiometry and structure are anticipated to possess promising catalytic, magnetic, and optical properties. Heterometallic nanoclusters with precise stoichiometry of Bi 3 Cu 4 and Bi 7 Cu 12 can be stabilized in the scaffold of two-dimensional metal-organic networks on a Cu(111) surface through on-surface metallosupramolecular self-assembly processes. The atomic structures of the nanoclusters were resolved using scanning tunneling microscopy and density functional theory calculations. The nanoclusters feature highly symmetric planar hexagonal shapes and core-shell charge modulation. The clusters are arranged as triangular lattices with a periodicity that can be tuned by choosing molecules of different size. This work shows that on-surface metallosupramolecular self-assembly creates unique possibilities for the design and synthesis of multinuclear heterometallic nanoclusters. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Scattering phase functions of horizontally oriented hexagonal ice crystals

International Nuclear Information System (INIS)

Chen Guang; Yang Ping; Kattawar, George W.; Mishchenko, Michael I.

2006-01-01

Finite-difference time domain (FDTD) solutions are first compared with the corresponding T-matrix results for light scattering by circular cylinders with specific orientations. The FDTD method is then utilized to study the scattering properties of horizontally oriented hexagonal ice plates at two wavelengths, 0.55 and 12 μm. The phase functions of horizontally oriented ice plates deviate substantially from their counterparts obtained for randomly oriented particles. Furthermore, we compute the phase functions of horizontally oriented ice crystal columns by using the FDTD method along with two schemes for averaging over the particle orientations. It is shown that the phase functions of hexagonal ice columns with horizontal orientations are not sensitive to the rotation about the principal axes of the particles. Moreover, hexagonal ice crystals and circular cylindrical ice particles have similar optical properties, particularly, at a strongly absorbing wavelength, if the two particle geometries have the same length and aspect ratio defined as the ratio of the radius or semi-width of the cross section of a particle to its length. The phase functions for the two particle geometries are slightly different in the case of weakly absorbing plates with large aspect ratios. However, the solutions for circular cylinders agree well with their counterparts for hexagonal columns

Validation of new 3-D neutronics model in APROS for hexagonal geometry

International Nuclear Information System (INIS)

Rintala, J.

2010-01-01

APROS - Advanced PROcess Simulation environment-is a widely used simulation tool for nuclear power plant modelling. Earlier the three-dimensional neutronics calculation has been based on model using the difference method. The original three-dimensional core model is mainly used in power plant simulator applications, where it fits well because of its speed. For safety analysis purposes, however, a new model was considered to be an important improvement to meet the accuracy requirements. A sophisticated nodal model used already in HEXTRAN and TRAB-3D was decided to be implemented into APROS. The hexagonal part of the model has now been implemented and tested. For practical reasons, the model was programmed from scratch into APROS and also some small improvements were added and thus, an extensive validation program was necessary to prove the correct behaviour of the model. In this paper, the most important results from AER kinetic benchmarks 2 and 3 calculations are shown as well as the calculation results against data achieved LR-0 test reactor space-time kinetic experiments. Since the model is similar to the one in HEXTRAN, the results in benchmarks are compared to the results by it. In LR-0 calculations, results by both, original and new model are presented and compared to the measurements. The results shows that the implementation of the model has been successful and the new model improves the accuracy of three-dimensional neutronics calculation in APROS into the level required in safety analyses. (Author)

Hexagonal perovskites with cationic vacancies. 3. Structure determination on compounds of type Ba/sub 2/Bsub(1/3)sup(III)vacantsub(2/3)Resup(VII)O/sub 6/

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S; Wischert, W; Treiber, U [Tuebingen Univ. (Germany, F.R.). Inst. fuer Chemie

1978-09-01

Compounds of type Ba/sub 2/Bsub(1/3)sup(III)vacantsub(2/3)Resup(VII)O/sub 6/ with Bsup(III) = rare earth, Y, Sc. In belong to the group of hexagonal perovskite stacking polytypes. For Bsup(III) = Gd, Y structure determinations with powder data have been performed. The refined R' factors are 9.11% for Ba/sub 2/Gdsub(1/3)vacantsub(2/3)ReO/sub 6/ and 12.07% for Ba/sub 2/Ysub(1/3)vacantsub(2/3)ReO/sub 6/. The structure represents a rhombohedral 12 L type (space group R3m) with the sequence hhcchhcchhcc. The lattice contains groups of three octahedra connected by common faces which are linked together by a single octahedron via common vertices. In the block of three face-sharing octahedra the central octahedral lattice site is vacant and the two outer positions are occupied by the rhenium atoms. According to this distribution direct contact of occupied face-sharing octahedra is absent.

CMFD and GPU acceleration on method of characteristics for hexagonal cores

International Nuclear Information System (INIS)

Han, Yu; Jiang, Xiaofeng; Wang, Dezhong

2014-01-01

Highlights: • A merged hex-mesh CMFD method solved via tri-diagonal matrix inversion. • Alternative hardware acceleration of using inexpensive GPU. • A hex-core benchmark with solution to confirm two acceleration methods. - Abstract: Coarse Mesh Finite Difference (CMFD) has been widely adopted as an effective way to accelerate the source iteration of transport calculation. However in a core with hexagonal assemblies there are non-hexagonal meshes around the edges of assemblies, causing a problem for CMFD if the CMFD equations are still to be solved via tri-diagonal matrix inversion by simply scanning the whole core meshes in different directions. To solve this problem, we propose an unequal mesh CMFD formulation that combines the non-hexagonal cells on the boundary of neighboring assemblies into non-regular hexagonal cells. We also investigated the alternative hardware acceleration of using graphics processing units (GPU) with graphics card in a personal computer. The tool CUDA is employed, which is a parallel computing platform and programming model invented by the company NVIDIA for harnessing the power of GPU. To investigate and implement these two acceleration methods, a 2-D hexagonal core transport code using the method of characteristics (MOC) is developed. A hexagonal mini-core benchmark problem is established to confirm the accuracy of the MOC code and to assess the effectiveness of CMFD and GPU parallel acceleration. For this benchmark problem, the CMFD acceleration increases the speed 16 times while the GPU acceleration speeds it up 25 times. When used simultaneously, they provide a speed gain of 292 times

CMFD and GPU acceleration on method of characteristics for hexagonal cores

Energy Technology Data Exchange (ETDEWEB)

Han, Yu, E-mail: hanyu1203@gmail.com [School of Nuclear Science and Engineering, Shanghai Jiaotong University, Shanghai 200240 (China); Jiang, Xiaofeng [Shanghai NuStar Nuclear Power Technology Co., Ltd., No. 81 South Qinzhou Road, XuJiaHui District, Shanghai 200000 (China); Wang, Dezhong [School of Nuclear Science and Engineering, Shanghai Jiaotong University, Shanghai 200240 (China)

2014-12-15

Highlights: • A merged hex-mesh CMFD method solved via tri-diagonal matrix inversion. • Alternative hardware acceleration of using inexpensive GPU. • A hex-core benchmark with solution to confirm two acceleration methods. - Abstract: Coarse Mesh Finite Difference (CMFD) has been widely adopted as an effective way to accelerate the source iteration of transport calculation. However in a core with hexagonal assemblies there are non-hexagonal meshes around the edges of assemblies, causing a problem for CMFD if the CMFD equations are still to be solved via tri-diagonal matrix inversion by simply scanning the whole core meshes in different directions. To solve this problem, we propose an unequal mesh CMFD formulation that combines the non-hexagonal cells on the boundary of neighboring assemblies into non-regular hexagonal cells. We also investigated the alternative hardware acceleration of using graphics processing units (GPU) with graphics card in a personal computer. The tool CUDA is employed, which is a parallel computing platform and programming model invented by the company NVIDIA for harnessing the power of GPU. To investigate and implement these two acceleration methods, a 2-D hexagonal core transport code using the method of characteristics (MOC) is developed. A hexagonal mini-core benchmark problem is established to confirm the accuracy of the MOC code and to assess the effectiveness of CMFD and GPU parallel acceleration. For this benchmark problem, the CMFD acceleration increases the speed 16 times while the GPU acceleration speeds it up 25 times. When used simultaneously, they provide a speed gain of 292 times.

Hexagonal OsB{sub 2}: Sintering, microstructure and mechanical properties

Energy Technology Data Exchange (ETDEWEB)

Xie, Zhilin [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Lugovy, Mykola [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Institute for Problems of Materials Science, 3 Krzhizhanivskii Str., Kyiv 03142 (Ukraine); Orlovskaya, Nina, E-mail: Nina.Orlovskaya@ucf.edu [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Graule, Thomas; Kuebler, Jakob [Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for High Performance Ceramics, CH-8600 Dubendorf (Switzerland); Mueller, Martin [Laboratory of Mechanical Metallurgy, EPFL, CH-1015 Lausanne (Switzerland); Gao, Huili [Department of Mechanical Engineering, Texas A& M University, College Station, TX 77843 (United States); Radovic, Miladin [Department of Materials Science and Engineering, Texas A& M University, College Station, TX 77843 (United States); Cullen, David A. [Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

2015-06-15

Highlights: • ReB{sub 2}-type hexagonal OsB{sub 2} powder has been densified by spark plasma sintering. • The sintered OsB{sub 2} contains ∼80 wt.% hexagonal and ∼20 wt.% orthorhombic phases. • The average grain size of the sintered OsB{sub 2} sample was 0.56 ± 0.26 μm. • H = 31 ± 9 GPa and E = 574 ± 112 GPa measured by nanoindentation. - Abstract: The metastable high pressure ReB{sub 2}-type hexagonal OsB{sub 2} bulk ceramics was produced by spark plasma sintering. The phase composition, microstructure, and mechanical behavior of the sintered OsB{sub 2} were studied by X-ray diffraction, optical microscopy, TEM, SEM, EDS, and nanoindentation. The produced ceramics was rather porous and contained a mixture of hexagonal (∼80 wt.%) and orthorhombic (∼20 wt.%) phases as identified by X-ray diffraction and EBSD analysis. Two boron-rich phases, which do not contain Os, were also identified by TEM and SEM/EDS analysis. Nanoindentation measurements yielded a hardness of 31 ± 9 GPa and Young’s modulus of 574 ± 112 GPa, indicating that the material is rather hard and very stiff; however, it is very prone to crack formation and propagation, which is indicative of a very brittle nature of this material. Improvements in the sintering regime are required in order to produce dense, homogeneous and single phase hexagonal OsB{sub 2} bulk ceramics.

Fabrication Improvement of Cold Forging Hexagonal Nuts by Computational Analysis and Experiment Verification

Directory of Open Access Journals (Sweden)

Shao-Yi Hsia

2015-01-01

Full Text Available Cold forging has played a critical role in fasteners and has been applied to the automobile industry, construction industry, aerospace industry, and living products so that cold forging presents the opportunities for manufacturing more products. By using computer simulation, this study attempts to analyze the process of creating machine parts, such as hexagonal nuts. The DEFORM-3D forming software is applied to analyze the process at various stages in the computer simulation, and the compression test is also used for the flow stress equation in order to compare the differences between the experimental results and the equation that is built into the computer simulation software. At the same time, the metallography and hardness of experiments are utilized to understand the cold forging characteristics of hexagonal nuts. The research results would benefit machinery businesses to realize the forging load and forming conditions at various stages before the fastener formation. In addition to planning proper die design and production, the quality of the produced hexagonal nuts would be more stable to promote industrial competitiveness.

Tolerance measurements on internal- and external-hexagon implants.

Science.gov (United States)

Braian, Michael; De Bruyn, Hugo; Fransson, Håkan; Christersson, Cecilia; Wennerberg, Ann

2014-01-01

To measure the horizontal machining tolerances of the interface between internal- and external-hexagon implants and analogs with corresponding components after delivery from the manufacturer. These values may be a valuable tool for evaluating increasing misfit caused by fabrication, processing, and wear. Seven implants and seven analogs with external- and internal-hexagon connections (Biomet 3i) with corresponding prefabricated gold cylinders and gold screws, prefabricated cylindric plastic cylinders, and laboratory screws were studied. One set of components from the external and internal groups was measured manually and digitally. Measurements from the test subjects were compared with identical measurements from the virtual model to obtain threshold values. The virtual model was then used to obtain optimally oriented cuts. The horizontal machining tolerances for castable plastic abutments on external implants were 12 ± 89 μm, and for internal implants they were 86 ± 47 μm. Tolerance measurements on prefabricated gold abutments for external implants were 44 ± 9 μm, and for internal implants they were 58 ± 28 μm. The groups with metallic components showed the smallest tolerance at external group and internal group. The prefabricated plastic cylinder groups ranged from external and internal connection.

Hexagonal undersampling for faster MRI near metallic implants.

Science.gov (United States)

Sveinsson, Bragi; Worters, Pauline W; Gold, Garry E; Hargreaves, Brian A

2015-02-01

Slice encoding for metal artifact correction acquires a three-dimensional image of each excited slice with view-angle tilting to reduce slice and readout direction artifacts respectively, but requires additional imaging time. The purpose of this study was to provide a technique for faster imaging around metallic implants by undersampling k-space. Assuming that areas of slice distortion are localized, hexagonal sampling can reduce imaging time by 50% compared with conventional scans. This work demonstrates this technique by comparisons of fully sampled images with undersampled images, either from simulations from fully acquired data or from data actually undersampled during acquisition, in patients and phantoms. Hexagonal sampling is also shown to be compatible with parallel imaging and partial Fourier acquisitions. Image quality was evaluated using a structural similarity (SSIM) index. Images acquired with hexagonal undersampling had no visible difference in artifact suppression from fully sampled images. The SSIM index indicated high similarity to fully sampled images in all cases. The study demonstrates the ability to reduce scan time by undersampling without compromising image quality. © 2014 Wiley Periodicals, Inc.

Comparison of square and hexagonal fuel lattices for high conversion PWRs

International Nuclear Information System (INIS)

Kotlyar, D.; Shwageraus, E.

2011-01-01

This paper reports on an investigation into fuel design choices of a PWR operating in a self sustainable Th- 233 U fuel cycle. Achieving such self-sustainable with respect to fissile material fuel cycle would practically eliminate concerns over nuclear fuel supply hundreds of years into the future. Moreover, utilization of light water reactor technology and its associated vast experience would allow faster deployment of such fuel cycle without immediate need for development of fast reactor technology, which tends to be more complex and costly. In order to evaluate feasibility of this concept, two types of fuel assembly lattices were considered: square and hexagonal. The hexagonal lattice may offer some advantages over the square one. For example, the fertile blanket fuel can be packed more tightly reducing the blanket volume fraction in the core and potentially allowing to achieve higher core average power density. Furthermore, hexagonal lattice may allow more uniform leakage of neutrons from fissile to fertile regions and therefore more uniform neutron captures in thorium blanket. The calculations were carried out with Monte-Carlo based BGCore system, which includes neutronic, fuel depletion and thermo-hydraulic modules. The results were compared to those obtained from Serpent Monte-Carlo code and deterministic fuel assembly transport code BOXER. One of the major design challenges associated with the square seed-blanket concept is high power peaking due to the high concentration of fissile material in the seed region. In order to explore feasibility of the studied designs, the calculations were extended to include 3D fuel assembly analysis with thermal-hydraulic feedback. The coupled neutronic - thermal-hydraulic calculations were performed with BGCore code system. The analysis showed that both hexagonal and square seed-blanket fuel assembly designs have a potential of achieving net breeding. While no major neutronic advantages were observed for either fuel

New approach for direct chemical synthesis of hexagonal Co nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Abel, Frank M., E-mail: fabel@udel.edu [Physics and Astronomy, University of Delaware (United States); Tzitzios, Vasilis [Institute of Nanoscience and Nanotechnology, NCSR, Demokritos (Greece); Hadjipanayis, George C. [Physics and Astronomy, University of Delaware (United States)

2016-02-15

In this paper, we explore the possibility of producing hexagonal Cobalt nanoparticles, with high saturation magnetization by direct chemical synthesis. The nanoparticles were synthesized by reduction of anhydrous cobalt (II) chloride by NaBH{sub 4} in tetraglyme at temperatures in the range of 200–270 °C under a nitrogen–hydrogen atmosphere. The reactions were done at high temperatures to allow for the formation of as-made hexagonal cobalt. The size of the particles was controlled by the addition of different surfactants. The best magnetic properties so far were obtained on spherical hexagonal Co nanoparticles with an average size of 45 nm, a saturation magnetization of 143 emu/g and coercivity of 500 Oe. the saturation magnetization and coercivity were further improved by annealing the Co nanoparticles leading to saturation magnetization of 160 emu/g and coercivity of 540 Oe. - Highlights: • We synthesized hexagonal cobalt nanoparticles by a new wet chemical method. • We considered the effects of different surfactants on particles magnetic properties. • The as-made Co nanoparticles had magnetic properties of 143 emu/g and 500 Oe. • After annealing magnetic properties of 160 emu/g and 540 Oe were obtained.

Theoretical prediction of low-density hexagonal ZnO hollow structures

Energy Technology Data Exchange (ETDEWEB)

Tuoc, Vu Ngoc, E-mail: tuoc.vungoc@hust.edu.vn [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Huan, Tran Doan [Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269-3136 (United States); Thao, Nguyen Thi [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam); Tuan, Le Manh [Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam)

2016-10-14

Along with wurtzite and zinc blende, zinc oxide (ZnO) has been found in a large number of polymorphs with substantially different properties and, hence, applications. Therefore, predicting and synthesizing new classes of ZnO polymorphs are of great significance and have been gaining considerable interest. Herein, we perform a density functional theory based tight-binding study, predicting several new series of ZnO hollow structures using the bottom-up approach. The geometry of the building blocks allows for obtaining a variety of hexagonal, low-density nanoporous, and flexible ZnO hollow structures. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with bulk ZnO. The electronic band structures of the ZnO hollow structures are finally examined in detail.

Hexagon OPE resummation and multi-Regge kinematics

Energy Technology Data Exchange (ETDEWEB)

Drummond, J.M. [School of Physics & Astronomy, University of Southampton,Highfield, Southampton, SO17 1BJ (United Kingdom); Theory Division, Physics Department, CERN,CH-1211 Geneva 23 (Switzerland); LAPTh, CNRS, Université de Savoie,9 Chemin de Bellevue, F-74941 Annecy-le-Vieux Cedex (France); Papathanasiou, G. [LAPTh, CNRS, Université de Savoie,9 Chemin de Bellevue, F-74941 Annecy-le-Vieux Cedex (France)

2016-02-29

We analyse the OPE contribution of gluon bound states in the double scaling limit of the hexagonal Wilson loop in planar N=4 super Yang-Mills theory. We provide a systematic procedure for perturbatively resumming the contributions from single-particle bound states of gluons and expressing the result order by order in terms of two-variable polylogarithms. We also analyse certain contributions from two-particle gluon bound states and find that, after analytic continuation to the 2→4 Mandelstam region and passing to multi-Regge kinematics (MRK), only the single-particle gluon bound states contribute. From this double-scaled version of MRK we are able to reconstruct the full hexagon remainder function in MRK up to five loops by invoking single-valuedness of the results.

A theory of general solutions of 3D problems in 1D hexagonal quasicrystals

International Nuclear Information System (INIS)

Gao Yang; Xu Sipeng; Zhao Baosheng

2008-01-01

A theory of general solutions of three-dimensional (3D) problems is developed for the coupled equilibrium equations in 1D hexagonal quasicrystals (QCs), and two new general solutions, which are called generalized Lekhnitskii-Hu-Nowacki (LHN) and Elliott-Lodge (E-L) solutions, respectively, are presented based on three theorems. As a special case, the generalized LHN solution is obtained from our previous general solution by introducing three high-order displacement functions. For further simplification, considering three cases in which three characteristic roots are distinct or possibly equal to each other, the generalized E-L solution shall take different forms, and be expressed in terms of four quasi-harmonic functions which are very simple and useful. It is proved that the general solution presented by Peng and Fan is consistent with one case of the generalized E-L solution, while does not include the other two cases. It is important to note that generalized LHN and E-L solutions are complete in z-convex domains, while incomplete in the usual non-z-convex domains

High-order discrete ordinate transport in hexagonal geometry: A new capability in ERANOS

International Nuclear Information System (INIS)

Le Tellier, R.; Suteau, C.; Fournier, D.; Ruggieri, J.M.

2010-01-01

This paper presents the implementation of an arbitrary order discontinuous Galerkin scheme within the framework of a discrete ordinate solver of the neutron transport equation for nuclear reactor calculations. More precisely, it deals with non-conforming spatial meshes for the 2 D and 3 D modeling of core geometries based on hexagonal assemblies. This work aims at improving the capabilities of the ERANOS code system dedicated to fast reactor analysis and design. Both the angular quadrature and spatial scheme peculiarities for hexagonal geometries are presented. A particular focus is set on the spatial non-conforming mesh and variable order capabilities of this scheme in anticipation to the development of spatial adaptiveness algorithms. These features are illustrated on a 3 D numerical benchmark with comparison to a Monte Carlo reference and a 2 D benchmark that shows the potential of this scheme for both h-and p-adaptation.

Growth of potassium niobate micro-hexagonal tablets with monoclinic phase and its excellent piezoelectric property

Science.gov (United States)

Chen, Zhong; Huang, Jingyun; Wang, Ye; Yang, Yefeng; Wu, Yongjun; Ye, Zhizhen

2012-09-01

Potassium niobate micro-hexagonal tablets were synthesized through hydrothermal reaction with KOH, H2O and Nb2O5 as source materials by using a polycrystalline Al2O3 as substrate. X-ray diffraction, Raman spectra and selected area electron diffraction analysis results indicated that the tablets exhibit monoclinic phase structure and are highly crystallized. Meanwhile, piezoelectric property of the micro-hexagonal tablets was investigated. The as-synthesized tablets exhibit excellent piezoactivities in the experiments, and an effective piezoelectric coefficient of around 80 pm/V was obtained. The tablets have huge potential applications in micro/nano-integrated piezoelectric and optical devices.

The effects of 5f localization on the electronic and magnetic properties of the hexagonal U{sub 3}ZrSb{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Merabiha, O.; Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Takagiwa, Y. [Department of Advanced Materials Science, The University of Tokyo (Japan); Bin Omran, S. [Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Rached, D. [Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria)

2014-02-15

Highlights: • The calculated structural parameters of hexagonal U{sub 3}ZrSb{sub 5} are found in good agreement with the experimental data. • U{sub 3}ZrSb{sub 5} is found to be ferromagnetic material. • Evident effects of the Hubbard U parameter in the uranium “5f” states are noted. • Our band structure calculation show the metallic behavior of this ferromagnetic compound. • The thermodynamic properties are predicted through the quasi-harmonic Debye model. -- Abstract: Structural, magnetic, electronic and thermodynamic properties of the hexagonal U{sub 3}ZrSb{sub 5} are theoretically investigated by using the full potential linearized augmented plane wave plus local orbital’s (FP-LAPW + lo) method. The exchange–correlation potential was treated with the generalized gradient approximation GGA of Wu and Cohen. Moreover, the GGA + U approximation (where U is the Hubbard correlation terms) is employed to treat the f electrons properly. The calculated structural parameters are in good agreement with the experimental data. The magnetic study reveals that U{sub 3}ZrSb{sub 5} is a ferromagnetic material. Furthermore, we present a comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA + U schemes. Our band structure calculations show the metallic behavior of this ferromagnetic compound. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of relative change in volume, heat capacities and the Debye temperature with temperature and pressure are successfully achieved.

Effects of temperature and electric field on order parameters in ferroelectric hexagonal manganites

Science.gov (United States)

Zhang, C. X.; Yang, K. L.; Jia, P.; Lin, H. L.; Li, C. F.; Lin, L.; Yan, Z. B.; Liu, J.-M.

2018-03-01

In Landau-Devonshire phase transition theory, the order parameter represents a unique property for a disorder-order transition at the critical temperature. Nevertheless, for a phase transition with more than one order parameter, such behaviors can be quite different and system-dependent in many cases. In this work, we investigate the temperature (T) and electric field (E) dependence of the two order parameters in improper ferroelectric hexagonal manganites, addressing the phase transition from the high-symmetry P63/mmc structure to the polar P63cm structure. It is revealed that the trimerization as the primary order parameter with two components: the trimerization amplitude Q and phase Φ, and the spontaneous polarization P emerging as the secondary order parameter exhibit quite different stability behaviors against various T and E. The critical exponents for the two parameters Q and P are 1/2 and 3/2, respectively. As temperature increases, the window for the electric field E enduring the trimerization state will shrink. An electric field will break the Z2 part of the Z2×Z3 symmetry. The present work may shed light on the complexity of the vortex-antivortex domain structure evolution near the phase transition temperature.

Design considerations for quasi-phase-matching in doubly resonant lithium niobate hexagonal microresonators

CSIR Research Space (South Africa)

Sono, Tleyane J

2017-08-01

Full Text Available 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...

Diamagnetic response in zigzag hexagonal silicene rings

International Nuclear Information System (INIS)

Xu, Ning; Chen, Qiao; Tian, Hongyu; Ding, Jianwen; Liu, Junfeng

2016-01-01

Highlights: • Hexagonal silicene rings possess unusually large diamagnetic moments. • The magnetic-field-driven spin-up electrons flow anticlockwise and spin-down electrons flow clockwise along the rings. • The large diamagnetic moment is the result of competition of spin-up and spin-down electrons. - Abstract: Hexagonal silicene rings with unusually large diamagnetic moments have been found in a theoretical study of the electronic and magnetic properties. In the presence of effective spin–orbit coupling, the magnetic-field-driven spin-up electrons flow anticlockwise exhibiting colossal diamagnetic moments, while the spin-down electrons flow clockwise exhibiting colossal paramagnetic moments along the rings. The large diamagnetic moment is thus the result of competition of spin-up and spin-down electrons, which can be modulated by spin–orbit coupling strength and exchange field.

Diamagnetic response in zigzag hexagonal silicene rings

Energy Technology Data Exchange (ETDEWEB)

Xu, Ning, E-mail: nxu@ycit.cn [Department of Physics, Yancheng Institute of Technology, Yancheng 224051 (China); Chen, Qiao [Department of Physics, Hunan Institute of Engineering, Xiangtan 411104 (China); Tian, Hongyu [Department of Physics, Yancheng Institute of Technology, Yancheng 224051 (China); Ding, Jianwen [Department of Physics, Xiangtan University, Xiangtan 411105 (China); Liu, Junfeng, E-mail: liu.jf@sustc.edu.cn [Department of Physics, South University of Science and Technology of China, Shenzhen 518055 (China)

2016-09-16

Highlights: • Hexagonal silicene rings possess unusually large diamagnetic moments. • The magnetic-field-driven spin-up electrons flow anticlockwise and spin-down electrons flow clockwise along the rings. • The large diamagnetic moment is the result of competition of spin-up and spin-down electrons. - Abstract: Hexagonal silicene rings with unusually large diamagnetic moments have been found in a theoretical study of the electronic and magnetic properties. In the presence of effective spin–orbit coupling, the magnetic-field-driven spin-up electrons flow anticlockwise exhibiting colossal diamagnetic moments, while the spin-down electrons flow clockwise exhibiting colossal paramagnetic moments along the rings. The large diamagnetic moment is thus the result of competition of spin-up and spin-down electrons, which can be modulated by spin–orbit coupling strength and exchange field.

Delamination of hexagonal boron nitride in a stirred media mill

International Nuclear Information System (INIS)

Damm, C.; Körner, J.; Peukert, W.

2013-01-01

A scalable process for delamination of hexagonal boron nitride in an aqueous solution of the non-ionic surfactant TWEEN85 using a stirred media mill is presented. The size of the ZrO 2 beads used as grinding media governs the dimensions of the ground boron nitride particles as atomic force microscopic investigations (AFM) reveal: the mean flakes thickness decreases from 3.5 to 1.5 nm and the ratio between mean flake area and mean flake thickness increases from 2,200 to 5,800 nm if the grinding media size is reduced from 0.8 to 0.1 mm. This result shows that a high number of stress events in combination with low stress energy (small grinding media) facilitate delamination of the layered material whereas at high stress energies in combination with a low number of stress events (large grinding media) breakage of the layers dominates over delamination. The results of particle height analyses by AFM show that few-layer structures have been formed by stirred media milling. This result is in agreement with the layer thickness dependence of the delamination energy for hexagonal boron nitride. The concentration of nanoparticles remaining dispersed after centrifugation of the ground suspension increases with grinding time and with decreasing grinding media size. After 5 h of grinding using 0.1 mm ZrO 2 grinding media the yield of nanoparticle formation is about 5 wt%. The nanoparticles exhibit the typical Raman peak for hexagonal boron nitride at 1,366 cm −1 showing that the in-plane order in the milled platelets is remained.

Chemical synthesis of hexagonal indium nitride nanocrystallines at low temperature

Science.gov (United States)

Wang, Liangbiao; Shen, Qianli; Zhao, Dejian; Lu, Juanjuan; Liu, Weiqiao; Zhang, Junhao; Bao, Keyan; Zhou, Quanfa

2017-08-01

In this study, hexagonal indium nitride nanocystallines with high crystallinity have been prepared by the reaction of InCl3·4H2O, sulfur and NaNH2 in an autoclave at 160 °C. The crystal structures and morphologies of the obtained InN sample are characterized by X-ray diffraction and scanning electron microscope. As InCl3·4H2O is substituted by In(NO3)3·4.5H2O, InN nanocrystallines could also be obtained by using the similar method. The photoluminescence spectrum shows that the InN emits a broad peak positioned at 2.3 eV.

Hexagonal perovskites with cationic vacancies. 19. The rhombohedral 12 L stacking polytypes Ba/sub 3/LaBsup(III) (W/sub 2/sup(VI)vacantO/sub 12/)

Energy Technology Data Exchange (ETDEWEB)

Rother, H J; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-06-01

Hexagonal perovskites are described for the new type Ba/sub 3/LaBsup(III)(W/sub 2/sup(VI)vacantO/sub 12/) with Bsup(III) = Sc, In, Lu, Yb. According to the intensity calculations for Ba/sub 3/LaIn(W/sub 2/vacantO/sub 12/) they crystallize in a rhombohedral 12 L structure with the sequence (3)(1) respectively (hhcc)/sub 3/; space group R3m. The refined, intensity related R' value is 6.7%.

Existence of non-abelian representations of the near hexagon Q(5,2 ...

Indian Academy of Sciences (India)

A near hexagon is a partial linear space of diameter 3 in which for every point x and every line l ... (iii) rx /∈ Z(R) for each x ∈ P and ψ is faithful. ..... As a consequence of the ..... [4] De Bruyn B, Near polygons (2006) (Basel: Birkhäuser Verlag).

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

Science.gov (United States)

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.

STM imaging of electronic waves on the surface of Bi2Te3: topologically protected surface states and hexagonal warping effects

Energy Technology Data Exchange (ETDEWEB)

Alpichshev, Zhanybek; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Analytis, J.G.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Chu, J.-H.; Fisher, I.R.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Chen, Y.L.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Shen, Z.X.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Fang, A.; /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Kapitulnik, A.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.

2010-06-02

Scanning tunneling spectroscopy studies on high-quality Bi{sub 2}Te{sub 3} crystals exhibit perfect correspondence to ARPES data, hence enabling identification of different regimes measured in the local density of states (LDOS). Oscillations of LDOS near a step are analyzed. Within the main part of the surface band oscillations are strongly damped, supporting the hypothesis of topological protec- tion. At higher energies, as the surface band becomes concave, oscillations appear which disperse with a particular wave-vector that may result from an unconventional hexagonal warping term.

Superstructure of self-aligned hexagonal GaN nanorods formed on nitrided Si(111) surface

Energy Technology Data Exchange (ETDEWEB)

Kumar, Praveen; Tuteja, Mohit; Kesaria, Manoj; Waghmare, U. V.; Shivaprasad, S. M. [Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064 (India)

2012-09-24

We present here the spontaneous formation of catalyst-free, self-aligned crystalline (wurtzite) nanorods on Si(111) surfaces modified by surface nitridation. Nanorods grown by molecular beam epitaxy on bare Si(111) and non-stoichiometric silicon nitride interface are found to be single crystalline but disoriented. Those grown on single crystalline Si{sub 3}N{sub 4} intermediate layer are highly dense c-oriented hexagonal shaped nanorods. The morphology and the self-assembly of the nanorods shows an ordered epitaxial hexagonal superstructure, suggesting that they are nucleated at screw dislocations at the interface and grow spirally in the c-direction. The aligned nanorod assembly shows high-quality structural and optical emission properties.

Influence of Y{sup 3+} substitution on the structural and magnetic properties of Sr{sub 0.7}La{sub 0.3}Fe{sub 11.75-x}Y{sub x}Co{sub 0.25}O{sub 19} hexagonal ferrites

Energy Technology Data Exchange (ETDEWEB)

Zhang, Cong; Liu, Xiansong; Rehman, Khalid Mehmood Ur; Liu, Chaocheng; Li, Haohao; Meng, Xiangyu [Anhui University, School of Physics and Materials Science, Hefei (China); Anhui University, School of Physics and Materials Science, Engineering Technology Research Center of Magnetic Materials, Hefei (China)

2017-08-15

In this study, the Y{sup 3+} ion-substituted M-type Sr{sub 0.7}La{sub 0.3}Fe{sub 11.75-x}Y{sub x}Co{sub 0.25}O{sub 19} (0 ≤ x ≤ 0.2) hexagonal ferrites were synthesized by the traditional ceramic method. The structural, morphological, and magnetic properties were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), and vibrating sample magnetometer techniques. The results show that a single M-type strontium ferrite was obtained with the Yttrium content (x) from 0 to 0.08, and the impure phase appeared when x is above 0.08. SEM images indicate the hexagonal platelet-like particles, and the size of the materials is about 3-5 μm. The saturation magnetization (M{sub s}) and coercivity (H{sub c}) of the magnetic powders both increased with the increase of x from 0 to 0.12, then decreased with the increase of x from 0.16 to 0.2. (orig.)

Extension of the analytic nodal diffusion solver ANDES to triangular-Z geometry and coupling with COBRA-IIIc for hexagonal core analysis

International Nuclear Information System (INIS)

Lozano, Juan-Andres; Jimenez, Javier; Garcia-Herranz, Nuria; Aragones, Jose-Maria

2010-01-01

In this paper the extension of the multigroup nodal diffusion code ANDES, based on the Analytic Coarse Mesh Finite Difference (ACMFD) method, from Cartesian to hexagonal geometry is presented, as well as its coupling with the thermal-hydraulic (TH) code COBRA-IIIc for hexagonal core analysis. In extending the ACMFD method to hexagonal assemblies, triangular-Z nodes are used. In the radial plane, a direct transverse integration procedure is applied along the three directions that are orthogonal to the triangle interfaces. The triangular nodalization avoids the singularities, that appear when applying transverse integration to hexagonal nodes, and allows the advantage of the mesh subdivision capabilities implicit within that geometry. As for the thermal-hydraulics, the extension of the coupling scheme to hexagonal geometry has been performed with the capability to model the core using either assembly-wise channels (hexagonal mesh) or a higher refinement with six channels per fuel assembly (triangular mesh). Achieving this level of TH mesh refinement with COBRA-IIIc code provides a better estimation of the in-core 3D flow distribution, improving the TH core modelling. The neutronics and thermal-hydraulics coupled code, ANDES/COBRA-IIIc, previously verified in Cartesian geometry core analysis, can also be applied now to full three-dimensional VVER core problems, as well as to other thermal and fast hexagonal core designs. Verification results are provided, corresponding to the different cases of the OECD/NEA-NSC VVER-1000 Coolant Transient Benchmarks.

Efficient Offline Waveform Design Using Quincunx/Hexagonal Time-Frequency Lattices

Directory of Open Access Journals (Sweden)

Raouia Ayadi

2017-01-01

Full Text Available Conventional orthogonal frequency division multiplexing (OFDM may turn to be inappropriate for future wireless cellular systems services, because of extreme natural and artificial impairments they are expected to generate. Natural impairments result from higher Doppler and delay spreads, while artificial impairments result from multisource transmissions and synchronization relaxation for closed-loop signaling overhead reduction. These severe impairments induce a dramatic loss in orthogonality between subcarriers and OFDM symbols and lead to a strong increase in intercarrier interference (ICI and intersymbol interference (ISI. To fight against these impairments, we propose here an optimization of the transmit/receive waveforms for filter-bank multicarrier (FBMC systems, with hexagonal time-frequency (TF lattices, operating over severe doubly dispersive channels. For this, we exploit the Ping-pong Optimized Pulse Shaping (POPS paradigm, recently applied to rectangular TF lattices, to design waveforms maximizing the signal-to-interference-plus-noise ratio (SINR for hexagonal TF lattices. We show that FBMC, with hexagonal lattices, offers a strong improvement in SINR with respect to conventional OFDM and an improvement of around 1 dB with respect to POPS-FBMC, with rectangular lattices. Furthermore, we show that hexagonal POPS-FBMC brings more robustness to frequency synchronization errors and offers a 10 dB reduction in out-of-band (OOB emissions, with respect to rectangular POPS-FBMC.

Preparation of triangular and hexagonal silver nanoplates on the surface of quartz substrate

International Nuclear Information System (INIS)

Jia Huiying; Zeng Jianbo; An Jing; Song Wei; Xu Weiqing; Zhao Bing

2008-01-01

In this paper, triangular and hexagonal silver nanoplates were prepared on the surface of quartz substrate using photoreduction of silver ions in the presence of silver seeds. The obtained silver nanoplates were characterized by atomic force microscopy and UV-vis spectroscopy. It was found that the silver seeds played an important role in the formation of triangular and hexagonal silver nanoplates. By varying the irradiation time, nanoplates with different sizes and shapes could be obtained. The growth mechanism for triangular and hexagonal nanoplates prepared on quartz substrate was discussed

Epitaxial Garnets and Hexagonal Ferrites.

Science.gov (United States)

1982-04-20

guide growth of the epitaxial YIG films. Aluminum or gallium substitu- tions for iron were used in combination with lanthanum substitutions for yttrium... gallate spinel sub- strates. There was no difficulty with nucleation in the melt and film quality appeared to be similar to that observed previously...hexagonal ferrites. We succeeded in growing the M-type lead hexaferrite (magnetoplumbite) on gallate spinel substrates. We found that the PbO-based

Organosulfonic acid-functionalized mesoporous composites based on natural rubber and hexagonal mesoporous silica

Energy Technology Data Exchange (ETDEWEB)

Nuntang, Sakdinun; Poompradub, Sirilux [Fuels Research Center, Department of Chemical Technology, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok 10330 (Thailand); Butnark, Suchada [PTT Research and Technology Institute, PTT Public Company Limited, Wangnoi, Ayutthaya 13170 (Thailand); Yokoi, Toshiyuki; Tatsumi, Takashi [Chemical Resources Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Ngamcharussrivichai, Chawalit, E-mail: Chawalit.Ng@Chula.ac.th [Fuels Research Center, Department of Chemical Technology, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok 10330 (Thailand); Center of Excellence on Petrochemical and Materials Technology (PETROMAT), Chulalongkorn University, Patumwan, Bangkok 10330 (Thailand)

2014-10-15

This study is the first report on synthesis, characterization and catalytic application of propylsulfonic acid-functionalized mesoporous composites based on natural rubber (NR) and hexagonal mesoporous silica (HMS). In comparison with propylsulfonic acid-functionalized HMS (HMS-SO{sub 3}H), a series of NR/HMS-SO{sub 3}H composites were prepared via an in situ sol–gel process using tetrahydrofuran as the synthesis media. Tetraethylorthosilicate as the silica source, was simultaneously condensed with 3-mercaptopropyltrimethoxysilane in a solution of NR followed by oxidation with hydrogen peroxide to achieve the mesoporous composites containing propylsulfonic acid groups. Fourier-transform infrared spectroscopy and {sup 29}Si MAS nuclear magnetic resonance spectroscopy results verified that the silica surfaces of the NR/HMS-SO{sub 3}H composites were functionalized with propylsulfonic acid groups and covered with NR molecules. After the incorporation of NR and organo-functional group into HMS, the hexagonal mesostructure remained intact concomitantly with an increased framework wall thickness and unit cell size, as evidenced by the X-ray powder diffraction analysis. Scanning electron microscopy analysis indicated a high interparticle porosity of NR/HMS-SO{sub 3}H composites. The textural properties of NR/HMS-SO{sub 3}H were affected by the amount of MPTMS loading to a smaller extent than that of HMS-SO{sub 3}H. NR/HMS-SO{sub 3}H exhibited higher hydrophobicity than HMS-SO{sub 3}H, as revealed by H{sub 2}O adsorption–desorption measurements. Moreover, the NR/HMS-SO{sub 3}H catalysts possessed a superior specific activity to HMS-SO{sub 3}H in the esterification of lauric acid with ethanol, resulting in a higher conversion level. - Highlights: • Acidic NR/HMS-SO{sub 3}H composites were prepared by in situ sol–gel process. • Propylsulfonic acid was functionalized onto HMS surface by direct co-condensation. • NR/HMS-SO{sub 3}H exhibited a hexagonal

Electronic properties of Mn-decorated silicene on hexagonal boron nitride

KAUST Repository

Kaloni, Thaneshwor P.; Gangopadhyay, S.; Jones, Burton; Schwingenschlö gl, Udo; Singh, Nirpendra

2013-01-01

We study silicene on hexagonal boron nitride, using first-principles calculations. Since hexagonal boron nitride is semiconducting, the interaction with silicene is weaker than for metallic substrates. It therefore is possible to open a 50 meV band gap in the silicene. We further address the effect of Mn decoration by determining the onsite Hubbard interaction parameter, which turns out to differ significantly for decoration at the top and hollow sites. The induced magnetism in the system is analyzed in detail.

Electronic properties of Mn-decorated silicene on hexagonal boron nitride

KAUST Repository

Kaloni, Thaneshwor P.

2013-12-17

We study silicene on hexagonal boron nitride, using first-principles calculations. Since hexagonal boron nitride is semiconducting, the interaction with silicene is weaker than for metallic substrates. It therefore is possible to open a 50 meV band gap in the silicene. We further address the effect of Mn decoration by determining the onsite Hubbard interaction parameter, which turns out to differ significantly for decoration at the top and hollow sites. The induced magnetism in the system is analyzed in detail.

Whole core transport calculation for the VHTR hexagonal core

International Nuclear Information System (INIS)

Cho, J. Y.; Kim, K. S.; Lee, C. C.; Joo, H. G.

2007-01-01

occupies several cells has no influence on the MOC transport calculation, but it introduces a near singular matrix for a CMFD formulation. This void problem is resolved by introducing a lumped CMR scheme in which the void cells are collapsed to one equation to produce one rebalancing factor. The lumped CMR scheme causes the original CMFD equation not to converge. Therefore, the CMFD calculation is stopped if the residual error of the CMFD solution does not reduce, and return to the radial MOC transport calculation.In the comparison of the computational result with the MCNP code for the VHTR 2-D core problem, DeCART shows about 200 ∼ 500 pcm difference in the eigenvalue, and less than 1.0 % difference in the assembly power distribution. For the computing time, DeCART takes less than 5 hours on a PENTIUM-IV 3.0 GHz personal computer. Those results indicated that the hexagonal module of the DeCART code worked very well within an affordable computing time

Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

International Nuclear Information System (INIS)

Engel, Edgar A.; Needs, Richard J.; Monserrat, Bartomeu

2016-01-01

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 from −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.

Hexagonal perovskites with cationic vacancies. 25. Hexagonal 5 L stacking polytypes in the systems Ba/sub 5/BaWsub(3-x)sup(VI)Msub(x)sup(V)vacantOsub(15-x/2)vacantsub(x/2) with Msup(V) = Nb, Ta

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-12-01

In the systems BaO-M/sub 2/sup(V)O/sub 5/-WO/sub 3/ (Msup(V) = Nb, Ta) a new phase Ba/sub 5/BaWsub(3-x)Msub(x)sup(V)vacantOsub(15-x/2)vacantsub(x/2) with hexagonal 5 L structure (sequence hhccc; space group P-3m1) could be prepared. The range of existence is restricted to Msup(V) containing compounds. With Msup(V) = Nb the lower phase boundary is x = 3. In the Ta system it is reached between x = 2 and 3; the pure Ta pervoskite (Ba:Ta:O = 6:3:13 1/2 = 4:2:9) represents the final member of the series Ba/sub 3/Srsub(1-y)Basub(y)Ta/sub 2/O/sub 9/ with y = 1.

Substrate Integrated Waveguide Cross-Coupling Filter with Multilayer Hexagonal Cavity

Directory of Open Access Journals (Sweden)

B. Wu

2013-01-01

Full Text Available Hexagonal cavities and their applications to multilayer substrate integrated waveguide (SIW filters are presented. The hexagonal SIW cavity which can combine flexibility of rectangular one and performance of circular one is convenient for bandpass filter’s design. Three types of experimental configuration with the same central frequency of 10 GHz and bandwidth of 6%, including three-order and four-order cross-coupling topologies, are constructed and fabricated based on low temperature cofired ceramic (LTCC technology. Both theoretical and experimental results are presented.

Numerical simulation of a 3-D flow within a storage area hexagonal modular pavement systems

International Nuclear Information System (INIS)

Rashid, M A; Abustan, I; Hamzah, M O

2013-01-01

This numerical study has been performed to predict the flow patterns and characteristics within a storage area Hexagonal Modular Pavement Systems. Throughout the design and planning period for future construction are increasingly integrating computational fluid dynamics (CFD) into the process. A commercially known software, FLOW-3D, is applied to numerically solve the Navier-stokes equations for solution domains which are separated into three regions with overlapping boundaries to efficiently accommodate the grid resolutions, namely the honeycomb shaped modular, gravel and combined honeycomb shaped modular with gravel fill. The filtration of the fluid within the interstices of a permeable pavement is evaluated by integrating the Reynolds Averaged Navier-Stokes equations (RANS) inside the voids rather than making use of the widespread porous media approach. In conclusion, the results from numerical simulation are generally well agreed with the existing data and flow information such as flow patterns at increased flow, discharge rate and pressure is obtained to be used for engineering design purpose. Overall, the potential for FLOW-3D to model various geometries and configurations appears great. It should be noted that CFD should not be considered a complete replacement for physical modelling; however, it can definitely be used as a supplementary tool throughout the pavement design process.

Micromolding in inverted polymer opals (MIPO): synthesis of hexagonal mesoporous silica opals

Energy Technology Data Exchange (ETDEWEB)

Yang Sanming; Coombs, N.; Ozin, G.A. [Toronto Univ., Ont. (Canada). Materials Chemistry Research Group

2000-12-15

Regular arrays of hexagonal mesoporous silica spheres are crucial for a number of applications, but until now control of the diameter, dispersity, and packing of the spheres has not proved possible. These authors report a new method-micromolding in inverted polymer opals-that allows the synthesis of such hexagonal mesoporous silica opals for the first time. (orig.)

Co-firing behavior of ZnTiO3-TiO2 dielectrics/hexagonal ferrite composites for multi-layer LC filters

International Nuclear Information System (INIS)

Wang Mao; Zhou Ji; Yue Zhenxing; Li Longtu; Gui Zhilun

2003-01-01

The low-temperature co-firing compatibility between ferrite and dielectric materials is the key issue in the production process of multi-layer chip LC filters. This paper presents the co-firing behavior and interfacial diffusion of ZnTiO 3 -TiO 2 dielectric/Co 2 Z hexagonal ferrite multi-layer composites. It has been testified that proper constitutional modification is feasible to diminish co-firing mismatch and enhance co-firing compatibility. Interfacial reactions occur at the interface, which can strengthen combinations between ferrite layers and dielectric layers. Titanium and barium tend to concentrate at the interface; iron and zinc have a wide diffusion range

Theory of lithium islands and monolayers: Electronic structure and stability

International Nuclear Information System (INIS)

Quassowski, S.; Hermann, K.

1995-01-01

Systematic calculations on planar clusters and monolayers of lithium are performed to study geometries and stabilities of the clusters as well as their convergence behavior with increasing cluster size. The calculations are based on ab initio methods using density-functional theory within the local-spin-density approximation for exchange and correlation. The optimized nearest-neighbor distances d NN of the Li n clusters, n=1,...,25, of both hexagonal and square geometry increase with cluster size, converging quite rapidly towards the monolayer results. Further, the cluster cohesive energies E c increase with cluster size and converge towards the respective monolayer values that form upper bounds. Clusters of hexagonal geometry are found to be more stable than square clusters of comparable size, consistent with the monolayer results. The size dependence of the cluster cohesive energies can be described approximately by a coordination model based on the concept of pairwise additive nearest-neighbor binding. This indicates that the average binding in the Li n clusters and their relative stabilities can be explained by simple geometric effects which derive from the nearest-neighbor coordination

Femtosecond laser direct writing of monocrystalline hexagonal silver prisms

Energy Technology Data Exchange (ETDEWEB)

Vora, Kevin; Kang, SeungYeon; Moebius, Michael [School of Engineering and Applied Sciences, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States); Mazur, Eric [School of Engineering and Applied Sciences, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States); Department of Physics, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States)

2014-10-06

Bottom-up growth methods and top-down patterning techniques are both used to fabricate metal nanostructures, each with a distinct advantage: One creates crystalline structures and the other offers precise positioning. Here, we present a technique that localizes the growth of metal crystals to the focal volume of a laser beam, combining advantages from both approaches. We report the fabrication of silver nanoprisms—hexagonal nanoscale silver crystals—through irradiation with focused femtosecond laser pulses. The growth of these nanoprisms is due to a nonlinear optical interaction between femtosecond laser pulses and a polyvinylpyrrolidone film doped with silver nitrate. The hexagonal nanoprisms have bases hundreds of nanometers in size and the crystal growth occurs over exposure times of less than 1 ms (8 orders of magnitude faster than traditional chemical techniques). Electron backscatter diffraction analysis shows that the hexagonal nanoprisms are monocrystalline. The fabrication method combines advantages from both wet chemistry and femtosecond laser direct-writing to grow silver crystals in targeted locations. The results presented in this letter offer an approach to directly positioning and growing silver crystals on a substrate, which can be used for plasmonic devices.

Femtosecond laser direct writing of monocrystalline hexagonal silver prisms

International Nuclear Information System (INIS)

Vora, Kevin; Kang, SeungYeon; Moebius, Michael; Mazur, Eric

2014-01-01

Bottom-up growth methods and top-down patterning techniques are both used to fabricate metal nanostructures, each with a distinct advantage: One creates crystalline structures and the other offers precise positioning. Here, we present a technique that localizes the growth of metal crystals to the focal volume of a laser beam, combining advantages from both approaches. We report the fabrication of silver nanoprisms—hexagonal nanoscale silver crystals—through irradiation with focused femtosecond laser pulses. The growth of these nanoprisms is due to a nonlinear optical interaction between femtosecond laser pulses and a polyvinylpyrrolidone film doped with silver nitrate. The hexagonal nanoprisms have bases hundreds of nanometers in size and the crystal growth occurs over exposure times of less than 1 ms (8 orders of magnitude faster than traditional chemical techniques). Electron backscatter diffraction analysis shows that the hexagonal nanoprisms are monocrystalline. The fabrication method combines advantages from both wet chemistry and femtosecond laser direct-writing to grow silver crystals in targeted locations. The results presented in this letter offer an approach to directly positioning and growing silver crystals on a substrate, which can be used for plasmonic devices.

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

Science.gov (United States)

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.

Chemically stabilized epitaxial wurtzite-BN thin film

Science.gov (United States)

Vishal, Badri; Singh, Rajendra; Chaturvedi, Abhishek; Sharma, Ankit; Sreedhara, M. B.; Sahu, Rajib; Bhat, Usha; Ramamurty, Upadrasta; Datta, Ranjan

2018-03-01

We report on the chemically stabilized epitaxial w-BN thin film grown on c-plane sapphire by pulsed laser deposition under slow kinetic condition. Traces of no other allotropes such as cubic (c) or hexagonal (h) BN phases are present. Sapphire substrate plays a significant role in stabilizing the metastable w-BN from h-BN target under unusual PLD growth condition involving low temperature and pressure and is explained based on density functional theory calculation. The hardness and the elastic modulus of the w-BN film are 37 & 339 GPa, respectively measured by indentation along direction. The results are extremely promising in advancing the microelectronic and mechanical tooling industry.

Anisotropic Hexagonal Boron Nitride Nanomaterials - Synthesis and Applications

Energy Technology Data Exchange (ETDEWEB)

Han,W.Q.

2008-08-01

Boron nitride (BN) is a synthetic binary compound located between III and V group elements in the Periodic Table. However, its properties, in terms of polymorphism and mechanical characteristics, are rather close to those of carbon compared with other III-V compounds, such as gallium nitride. BN crystallizes into a layered or a tetrahedrally linked structure, like those of graphite and diamond, respectively, depending on the conditions of its preparation, especially the pressure applied. Such correspondence between BN and carbon readily can be understood from their isoelectronic structures [1, 2]. On the other hand, in contrast to graphite, layered BN is transparent and is an insulator. This material has attracted great interest because, similar to carbon, it exists in various polymorphic forms exhibiting very different properties; however, these forms do not correspond strictly to those of carbon. Crystallographically, BN is classified into four polymorphic forms: Hexagonal BN (h-BN) (Figure 1(b)); rhombohedral BN (r-BN); cubic BN (c-BN); and wurtzite BN (w-BN). BN does not occur in nature. In 1842, Balmain [3] obtained BN as a reaction product between molten boric oxide and potassium cyanide under atmospheric pressure. Thereafter, many methods for its synthesis were reported. h-BN and r-BN are formed under ambient pressure. c-BN is synthesized from h-BN under high pressure at high temperature while w-BN is prepared from h-BN under high pressure at room temperature [1]. Each BN layer consists of stacks of hexagonal plate-like units of boron and nitrogen atoms linked by SP{sup 2} hybridized orbits and held together mainly by Van der Waals force (Fig 1(b)). The hexagonal polymorph has two-layered repeating units: AA'AA'... that differ from those in graphite: ABAB... (Figure 1(a)). Within the layers of h-BN there is coincidence between the same phases of the hexagons, although the boron atoms and nitrogen atoms are alternatively located along the c

Crystalline structure and electrical properties of Dy1-XCaXMnO3 solid solution

Directory of Open Access Journals (Sweden)

Durán, P.

2002-12-01

Full Text Available Solid solutions corresponding to the Dy1-xCaXMnO3 system, x=0.0 to 0.60 have been studied. The powders were prepared by solid state reaction of the corresponding oxides and carbonates. Sintered bodies were obtained by firing between 1250 and 1450ºC. All the compositions showed single-phased perovskite-type structure with orthorhombic symmetry and Space Group Pbnm. Increase of the CaO content leads to a monotonic decrease of the orthorhombicity factor b/a with the Ca2+ concentration up to x=0.60. All the solid solutions crystallised with the same O’-type orthorhombic perovskite structure such as pure DyMnO3. Electrical measurements have shown semiconducting behaviour for all the solid solutions. The room temperature conductivity increases monotonically with the CaO content. The 60/40 Ca/Dy composition showed a high value of the electrical conductivity and a correlative very low value of the activation energy. Thermally activated small polaron hopping mechanism controls the conductivity of these perovskite ceramics.Se han estudiado soluciones sólidas correspondientes al sistema Dy1-xCaxMnO3, x=0.0 a 0.60. Los polvos cerámicos fueron preparados por reacción en estado sólido de los correspondientes óxidos y carbonatos. Los materiales cerámicos se obtuvieron por sinterización entre 1250º y 1450ºC. Todas las composiciones fueron monofásicas y mostraron una estructura tipo perovskita, con simetría ortorrómbica y Grupo Espacial Pbnm. El aumento del contenido en CaO llevó a una disminución monótona del factor de ortorrombicidad, b/a. Todas las soluciones sólidas cristalizaron con el mismo tipo de estructura perovskita ortorrómbica O’, como la del compuesto puro DyMnO3. Las medidas eléctricas mostraron comportamiento semiconductor en todas las soluciones sólidas. La conductividad a temperatura ambiente aumenta monótonamente con el contenido de CaO. La composición 60/40 mostró un elevado valor de conductividad y un correlativo

Van der Waals epitaxy and photoresponse of hexagonal tellurium nanoplates on flexible mica sheets.

Science.gov (United States)

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.

Spin Seebeck effect in Y-type hexagonal ferrite thin films

Czech Academy of Sciences Publication Activity Database

Hirschner, Jan; Maryško, Miroslav; Hejtmánek, Jiří; Uhrecký, Róbert; Soroka, Miroslav; Buršík, Josef; Anadón, P.; Aguirre, M.H.; Knížek, Karel

2017-01-01

Roč. 96, č. 6 (2017), s. 1-8, č. článku 064428. ISSN 2469-9950 R&D Projects: GA ČR(CZ) GA14-18392S Institutional support: RVO:68378271 ; RVO:61388980 Keywords : hexagonal ferrites * spin Seebeck effect * thin films * magnetization * ferrimagnetic ferrites Subject RIV: BM - Solid Matter Physics ; Magnetism; CA - Inorganic Chemistry (UACH-T) OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Inorganic and nuclear chemistry (UACH-T) Impact factor: 3.836, year: 2016

Hexagonal perovskites with cationic vacancies. 33. Compounds of type Ba/sub 6-x/Sr/sub x/B/sub 2-y//sup 3 +/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/

Energy Technology Data Exchange (ETDEWEB)

Lindner, I; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1982-12-01

In the series Ba/sub 6-x/Sr/sub x/Lu/sub 2-y/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/ a substitution of Sr/sup 2 +/ for Ba/sup 2 +/ is possible. According to intensity calculations on powder data of BaSr/sub 5/Lu/sub 1.6/Ho/sub 0.4/W/sub 3/vacantO/sub 18/ the compounds crystallize in a rhombohedral 18 L type with the sequence (hhccc)/sub 3/; space group R-3m. The refined, intensity related R' value is 11.5%. The differences in properties (diffuse reflectance spectra, photoluminescence) between the hexagonal modifications Ba/sub 6/B/sub 2-y//sup 3 +/SE/sub y//sup 3 +/W/sub 3/vacantO/sub 18/ (B/sup 3 +/ = Gd, Y, Lu; SE/sup 3 +/ = Sm, Eu, Tb, Dy, Ho, Er, Tm) and the corresponding cubic HT modifications are discussed.

Facile synthesis and characterization of hexagonal NbSe2 nanoplates

International Nuclear Information System (INIS)

Zhang, Xianghua; Zhang, Du; Tang, Hua; Ji, Xiaorui; Zhang, Yi; Tang, Guogang; Li, Changsheng

2014-01-01

Graphical abstract: - Highlights: • Uniform hexagonal NbSe 2 nanoplates were prepared by a simple solid state reaction. • The possible formation mechanism of the NbSe 2 nanoplates was discussed. • The formation of NbSe 2 nanoplates undergoes a series of phase transition. - Abstract: The NbSe 2 nanoplates with hexagonal morphology have been successfully prepared by a facile, environmentally friendly reaction in closed reactor at moderate temperature. The thermal (750 °C) solid-state reaction between the ball-milled mixture of micro-sized Nb and Se yielded a high yield of NbSe 2 nanoplates. The as-prepared products were characterized by XRD, EDS, and SEM. The results showed that the as-prepared products were hexagonal phase NbSe 2 nanoplates with uniform sizes and the formation of NbSe 2 nanoplates underwent a series of phase transition. On the basis of experimental results obtained at different temperatures, a reasonable reaction process and a formation mechanism were proposed. Moreover, the ball milling time played a crucial role in acquiring the homogeneous distribution nanoplates

Anomalous compression behaviour in Nd2O3 studied by x-ray diffraction and Raman spectroscopy

Directory of Open Access Journals (Sweden)

Sheng Jiang

2018-02-01

Full Text Available The structural stability of hexagonal Nd2O3 under pressure has been investigated by in situ synchrotron angle dispersive x-ray diffraction and Raman spectroscopy up to 53.1 GPa and 37.0 GPa, respectively. Rietveld analysis of the x-ray diffraction data indicate that the hexagonal Nd2O3 undergoes an isostructural phase transition in the pressure range from 10.2 to 20.3 GPa, accompanied by anomalous lattice compressibility and pressure-volume curve. A third-order Birch-Murnaghan fit based on the observed Pressure-Volume data yields zero pressure bulk moduli (B0 of 142(4 and 183(6 GPa for the low and high pressure hexagonal phases, respectively. Raman spectroscopy confirms this isostructural transition, the pressure dependence of the Raman modes display noticeable breaks in the pressure range of 9.7-20.9 GPa, which is consistent with the change of Nd-O bond length. The pressure coefficients of Raman peaks and the mode Grüneisen parameters of different Raman modes were also determined.

Hierarchical self-assembly of hexagonal single-crystal nanosheets into 3D layered superlattices with high conductivity

Science.gov (United States)

Tao, Yulun; Shen, Yuhua; Yang, Liangbao; Han, Bin; Huang, Fangzhi; Li, Shikuo; Chu, Zhuwang; Xie, Anjian

2012-05-01

While the number of man-made nano superstructures realized by self-assembly is growing in recent years, assemblies of conductive polymer nanocrystals, especially for superlattices, are still a significant challenge, not only because of the simplicity of the shape of the nanocrystal building blocks and their interactions, but also because of the poor control over these parameters in the fabrication of more elaborate nanocrystals. Here, we firstly report a facile and general route to a new generation of 3D layered superlattices of polyaniline doped with CSA (PANI-CSA) and show how PANI crystallize and self-assemble, in a suitable single solution environment. In cyclohexane, 1D amorphous nanofibers transformed to 1D nanorods as building blocks, and then to 2D single-crystal nanosheets with a hexagonal phase, and lastly to 3D ordered layered superlattices with the narrowest polydispersity value (Mw/Mn = 1.47). Remarkably, all the instructions for the hierarchical self-assembly are encoded in the layered shape in other non-polar solvents (hexane, octane) and their conductivity in the π-π stacking direction is improved to about 50 S cm-1, which is even higher than that of the highest previously reported value (16 S cm-1). The method used in this study is greatly expected to be readily scalable to produce superlattices of conductive polymers with high quality and low cost.While the number of man-made nano superstructures realized by self-assembly is growing in recent years, assemblies of conductive polymer nanocrystals, especially for superlattices, are still a significant challenge, not only because of the simplicity of the shape of the nanocrystal building blocks and their interactions, but also because of the poor control over these parameters in the fabrication of more elaborate nanocrystals. Here, we firstly report a facile and general route to a new generation of 3D layered superlattices of polyaniline doped with CSA (PANI-CSA) and show how PANI crystallize and

On the perfect hexagonal packing of rods

International Nuclear Information System (INIS)

Starostin, E L

2006-01-01

In most cases the hexagonal packing of fibrous structures or rods extremizes the energy of interaction between strands. If the strands are not straight, then it is still possible to form a perfect hexatic bundle. Conditions under which the perfect hexagonal packing of curved tubular structures may exist are formulated. Particular attention is given to closed or cycled arrangements of the rods like in the DNA toroids and spools. The closure or return constraints of the bundle result in an allowable group of automorphisms of the cross-sectional hexagonal lattice. The structure of this group is explored. Examples of open helical-like and closed toroidal-like bundles are presented. An expression for the elastic energy of a perfectly packed bundle of thin elastic rods is derived. The energy accounts for both the bending and torsional stiffnesses of the rods. It is shown that equilibria of the bundle correspond to solutions of a variational problem formulated for the curve representing the axis of the bundle. The functional involves a function of the squared curvature under the constraints on the total torsion and the length. The Euler-Lagrange equations are obtained in terms of curvature and torsion and due to the existence of the first integrals the problem is reduced to the quadrature. The three-dimensional shape of the bundle may be readily reconstructed by integration of the Ilyukhin-type equations in special cylindrical coordinates. The results are of universal nature and are applicable to various fibrous structures, in particular, to intramolecular liquid crystals formed by DNA condensed in toroids or packed inside the viral capsids

Desain Antena Hexagonal Patch Array Berbasis Sistem Transfer Daya Wireless pada Frekuensi 2,4 GHz

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Herma Nugroho R. A. K.

2016-06-01

Full Text Available Pada penelitian ini telah didesain antena hexagonal patch array yang dapat digunakan sebagai perangkat catu daya wireless. Antena hexagonal patch array ini didesain untuk menangkap gelombang radio (RF pada frekuensi 2,4 GHz yang dapat diaplikasikan sebagai antena pada Wireless Local Area Network (WLAN. Desain antena dilakukan menggunakan software CST Microwave studio, kemudian dilakukan pabrikasi dan pengukuran secara riil. Parameter pengujian antena hexagonal patch array meliputi return loss, Voltage Standing Wave Ratio (VSWR, gain, bandwidth, dan daya. Metode yang digunakan adalah pemodelan transmission line dan corporate feed line untuk pengaturan perubahan jarak antar patch antena. Perubahan variabel juga diteliti pengaruhnya terhadap parameter antena khususnya daya terima antena yang kemudian ditransmisikan ke rangkaian power harvester. Nilai parameter antena hasil simulasi menunjukkan nilai return loss adalah -33,38 dB, VSWR sebesar 1,041, gain sebesar 8,81 dBi, bandwidth adalah 0,084 GHz, daya sebesar 0,499 W (-3 dBm. Sedangkan parameter hasil pengukuran dari antena yang telah dipabrikasi adalah nilai return loss sebesar -33,21 dB, VSWR sebesar 1,048, gain sebesar 5 dBi, bandwidth adalah 0,145 GHz, daya sebesar -33 dBm.

Matrin 3 binds and stabilizes mRNA.

Directory of Open Access Journals (Sweden)

Maayan Salton

Full Text Available Matrin 3 (MATR3 is a highly conserved, inner nuclear matrix protein with two zinc finger domains and two RNA recognition motifs (RRM, whose function is largely unknown. Recently we found MATR3 to be phosphorylated by the protein kinase ATM, which activates the cellular response to double strand breaks in the DNA. Here, we show that MATR3 interacts in an RNA-dependent manner with several proteins with established roles in RNA processing, and maintains its interaction with RNA via its RRM2 domain. Deep sequencing of the bound RNA (RIP-seq identified several small noncoding RNA species. Using microarray analysis to explore MATR3's role in transcription, we identified 77 transcripts whose amounts depended on the presence of MATR3. We validated this finding with nine transcripts which were also bound to the MATR3 complex. Finally, we demonstrated the importance of MATR3 for maintaining the stability of several of these mRNA species and conclude that it has a role in mRNA stabilization. The data suggest that the cellular level of MATR3, known to be highly regulated, modulates the stability of a group of gene transcripts.

Simulate-HEX - The multi-group diffusion equation in hexagonal-z geometry

International Nuclear Information System (INIS)

Lindahl, S. O.

2013-01-01

The multigroup diffusion equation is solved for the hexagonal-z geometry by dividing each hexagon into 6 triangles. In each triangle, the Fourier solution of the wave equation is approximated by 8 plane waves to describe the intra-nodal flux accurately. In the end an efficient Finite Difference like equation is obtained. The coefficients of this equation depend on the flux solution itself and they are updated once per power/void iteration. A numerical example demonstrates the high accuracy of the method. (authors)

A new indium metal-organic 3D framework with 1,3,5-benzenetricarboxylate, MIL-96 (In), containing μ 3-oxo-centered trinuclear units and a hexagonal 18-ring network

International Nuclear Information System (INIS)

Volkringer, Christophe; Loiseau, Thierry

2006-01-01

A new indium trimesate In 12 O(OH) 12 ({OH} 4 ,{H 2 O} 5 )[btc] 6 .∼31H 2 O, called MIL-96 (btc = 1,3,5-benzenetricarboxylate or trimesate species) was hydrothermally synthesized under mild condition (210 deg. C, 5 h) in the presence of trimethyl 1,3,5-benzenetricarboxylate in water and characterized by single-crystal X-ray diffraction technique. The MIL-96 (In) structure exhibits a three-dimensional metal-organic framework containing isolated trinuclear μ 3 -oxo-bridged indium clusters and infinite chains of InO 4 (OH) 2 and InO 2 (OH) 3 (H 2 O) octahedra generating a hexagonal network based on 18-membered ring. The two types of indium entities are connected to each other through the trimesate species which induce corrugated chains of indium octahedra, linked via μ 2 -hydroxo bonds with the specific -cis-cis-trans- sequence. The 3D framework of MIL-96 reveals three kind of cavities (two of them have estimated ∼ 400 A 3 volumes), in which are encapsulated free water molecules. The latter species are removed upon heating at 150 deg. C

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Energy Technology Data Exchange (ETDEWEB)

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lilienfeld, O. Anatole von [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439 (United States)

2015-05-14

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

Ab initio study on stacking sequences, free energy, dynamical stability and potential energy surfaces of graphite structures

International Nuclear Information System (INIS)

Anees, P; Valsakumar, M C; Chandra, Sharat; Panigrahi, B K

2014-01-01

Ab initio simulations have been performed to study the structure, energetics and stability of several plausible stacking sequences in graphite. These calculations suggest that in addition to the standard structures, graphite can also exist in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal type stacking. The free energy difference between these structures is very small (∼1 meV/atom), and hence all the structures can coexist from purely energetic considerations. Calculated x-ray diffraction patterns are similar to those of the standard structures for 2θ ⩽ 70°. Shear elastic constant C 44 is negative in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal structures, suggesting that these structures are mechanically unstable. Phonon dispersions show that the frequencies of some modes along the Γ–A direction in the Brillouin zone are imaginary in all of the new structures, implying that these structures are dynamically unstable. Incorporation of zero point vibrational energy via the quasi-harmonic approximation does not result in the restoration of dynamical stability. Potential energy surfaces for the unstable normal modes are seen to have the topography of a potential hill for all the new structures, confirming that all of the new structures are inherently unstable. The fact that the potential energy surface is not in the form of a double well implies that the structures are linearly as well as globally unstable. (paper)

Structure and microstructure of hexagonal Ba3Ti2RuO9 by electron diffraction and microscopy

International Nuclear Information System (INIS)

Maunders, C.; Etheridge, J.; Whitfield, H.J.

2005-01-01

We have used electron microscopy and diffraction to refine the structure and investigate the microstructure of Ba 3 Ti 2 RuO 9 . The parent compound is hexagonal BaTiO 3 with the space group P6 3 /mmc. Using convergent-beam electron diffraction (CBED) combined with electron-sensitive image plates we have found that the space group of Ba 3 Ti 2 RuO 9 is the non-centrosymmetric group P6 3 mc. at room temperature and at ∝ 110 K. This is consistent with the Ru and Ti atoms occupying alternate face-sharing octahedral sites in the h0001i direction. This maintains the c-glide, but breaks the mirror normal to the c axis and consequently removes the centre of symmetry. Using powder X-ray diffraction, we have measured the lattice parameters from polycrystalline samples to be a = 5.7056 ± 0.0005, c = 14.0093 ± 0.0015 Aa at room temperature. Using high-resolution electron microscopy (HREM) we observed highly coherent, low-strain {10 anti 10} grain boundaries intersecting at 60 and 120 . From CBED we deduce that adjacent grains are identical but for the relative phase of the Ti and Ru atom ordering along the c axis. HREM also revealed occasional stacking faults, normal to the c-axis

Engineering the interface characteristics on the enhancement of field electron emission properties of vertically aligned hexagonal boron nitride nanowalls

Energy Technology Data Exchange (ETDEWEB)

Sankaran, K.J.; Hoang, D.Q.; Drijkoningen, S.; Pobedinskas, P.; Haenen, K. [Institute for Materials Research (IMO), Hasselt University, Diepenbeek (Belgium); IMOMEC, IMEC vzw, Diepenbeek (Belgium); Srinivasu, K.; Leou, K.C. [Department of Engineering and System Science, National Tsing Hua University, Hsinchu (China); Korneychuk, S.; Turner, S.; Verbeeck, J. [Electron Microscopy for Materials Science (EMAT), University of Antwerp (Belgium); Lin, I.N. [Department of Physics, Tamkang University, Tamsui (China)

2016-10-15

Utilization of Au and nanocrystalline diamond (NCD) as interlayers noticeably modifies the microstructure and field electron emission (FEE) properties of hexagonal boron nitride nanowalls (hBNNWs) grown on Si substrates. The FEE properties of hBNNWs on Au could be turned on at a low turn-on field of 14.3 V μm{sup -1}, attaining FEE current density of 2.58 mA cm{sup -2} and life-time stability of 105 min. Transmission electron microscopy reveals that the Au-interlayer nucleates the hBN directly, preventing the formation of amorphous boron nitride (aBN) in the interface, resulting in enhanced FEE properties. But Au forms as droplets on the Si substrate forming again aBN at the interface. Conversely, hBNNWs on NCD shows superior in life-time stability of 287 min although it possesses inferior FEE properties in terms of larger turn-on field and lower FEE current density as compared to that of hBNNWs-Au. The uniform and continuous NCD film on Si also circumvents the formation of aBN phases and allows hBN to grow directly on NCD. Incorporation of carbon in hBNNWs from the NCD-interlayer improves the conductivity of hBNNWs, which assists in transporting the electrons efficiently from NCD to hBNNWs that results in better field emission of electrons with high life-time stability. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Moving antiplane shear crack in hexagonal piezoelectric crystals

International Nuclear Information System (INIS)

Tupholme, G.

1998-01-01

Closed form solutions are obtained and discussed for the stress and electric displacement fields around a loaded Griffith-type antiplane shear strip crack moving in hexagonal piezoelectric crystals. Representative numerical results are presented for ZnO and PZT-5H. (author)

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires

KAUST Repository

Wang, Ping; Yuan, Ying; Zhao, Chao; Wang, Xinqiang; Zheng, Xiantong; Rong, Xin; Wang, Tao; Sheng, Bowen; Wang, Qingxiao; Zhang, Yongqiang; Bian, Lifeng; Yang, Xue-Lin; Xu, Fu-Jun; Qin, Zhixin; Li, Xin-Zheng; Zhang, Xixiang; Shen, Bo

2015-01-01

by first-principles density functional theory (DFT). The formation of diagonal pyramids for the N-polarity hexagonal NWs affords a novel way to locate quantum dot in the kink position, suggesting a new recipe for the fabrication of dot-based devices.

Structural relative stabilities and pressure-induced phase transitions for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu)

Energy Technology Data Exchange (ETDEWEB)

Kong Bo, E-mail: kong79@yeah.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zhang Lin, E-mail: zhanglinbox@263.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); Chen Xiangrong [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zeng Tixian [College of Physics and Electronic Information, China West Normal University, Nanchong 637002 (China); Cai Lingcang [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)

2012-06-15

The structures, structural relative stabilities, pressure-induced phase transitions, and equations of state for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) are systematically studied using ab initio calculations under a core state model (CSM). The obtained ground-state parameters, such as lattice constants and bulk modulus, agree well with the available data. Among the P6{sub 3}/mm, P3-bar c1, and P6{sub 3}cm structures, the P6{sub 3}cm structure is found to be the most stable structure for lanthanide trihydride via the comparison of the calculated total energies. With the help of Birch-Murnaghan equation of state, the structural transitions from hexagonal to cubic for REH{sub 3} (RE=Sm, Gd, Ho, Er, and Lu) under pressure are affirmed; especially, the similar behavior of REH{sub 3} (RE= Tb, Dy, and Tm) is reasonably predicted for the first time by this means. For the transitions, the repulsive interactions of H-H atoms may play an important role in terms of the analysis of the structures in the vicinity of the theoretical phase transition.

Hexagonal Boron Nitride assisted transfer and encapsulation of large area CVD graphene

Science.gov (United States)

Shautsova, Viktoryia; Gilbertson, Adam M.; Black, Nicola C. G.; Maier, Stefan A.; Cohen, Lesley F.

2016-07-01

We report a CVD hexagonal boron nitride (hBN-) assisted transfer method that enables a polymer-impurity free transfer process and subsequent top encapsulation of large-area CVD-grown graphene. We demonstrate that the CVD hBN layer that is utilized in this transfer technique acts as a buffer layer between the graphene film and supporting polymer layer. We show that the resulting graphene layers possess lower doping concentration, and improved carrier mobilities compared to graphene films produced by conventional transfer methods onto untreated SiO2/Si, SAM-modified and hBN covered SiO2/Si substrates. Moreover, we show that the top hBN layer used in the transfer process acts as an effective top encapsulation resulting in improved stability to ambient exposure. The transfer method is applicable to other CVD-grown 2D materials on copper foils, thereby facilitating the preparation of van der Waals heterostructures with controlled doping.

Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride

International Nuclear Information System (INIS)

Thomas, Siby; Ajith, K M; Valsakumar, M C

2016-01-01

Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young’s modulus and Poisson’s ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born’s criterion for mechanical stability. Due to the the strong in-plane sp 2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl–von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. (paper)

Self-aligned nanocrystalline ZnO hexagons by facile solid-state and co-precipitation route

International Nuclear Information System (INIS)

Thorat, J. H.; Kanade, K. G.; Nikam, L. K.; Chaudhari, P. D.; Panmand, R. P.; Kale, B. B.

2012-01-01

In this study, we report the synthesis of well-aligned nanocrystalline hexagonal zinc oxide (ZnO) nanoparticles by facile solid-state and co-precipitation method. The co-precipitation reactions were performed using aqueous and ethylene glycol (EG) medium using zinc acetate and adipic acid to obtain zinc adipate and further decomposition at 450 °C to confer nanocrystalline ZnO hexagons. XRD shows the hexagonal wurtzite structure of the ZnO. Thermal study reveals complete formation of ZnO at 430 °C in case of solid-state method, whereas in case of co-precipitation method complete formation was observed at 400 °C. Field emission scanning electron microscope shows spherical morphology for ZnO synthesized by solid-state method. The aqueous-mediated ZnO by co-precipitation method shows rod-like morphology. These rods are formed via self assembling of spherical nanoparticles, however, uniformly dispersed spherical crystallites were seen in EG-mediated ZnO. Transmission electron microscope (TEM) investigations clearly show well aligned and highly crystalline transparent and thin hexagonal ZnO. The particle size was measured using TEM and was observed to be 50–60 nm in case of solid-state method and aqueous-mediated co-precipitation method, while 25–50 nm in case of EG-mediated co-precipitation method. UV absorption spectra showed sharp absorption peaks with a blue shift for EG-mediated ZnO, which demonstrate the mono-dispersed lower particle size. The band gap of the ZnO was observed to be 3.4 eV which is higher than the bulk, implies nanocrystalline nature of the ZnO. The photoluminescence studies clearly indicate the strong violet and weak blue emission in ZnO nanoparticles which is quite unique. The process investigated may be useful to synthesize other oxide semiconductors and transition metal oxides.

Self-aligned nanocrystalline ZnO hexagons by facile solid-state and co-precipitation route

Energy Technology Data Exchange (ETDEWEB)

Thorat, J. H. [Mahatma Phule College, Department of Chemistry (India); Kanade, K. G. [Annasaheb Awate College (India); Nikam, L. K. [B.G. College (India); Chaudhari, P. D.; Panmand, R. P.; Kale, B. B., E-mail: kbbb1@yahoo.com [Center for Materials for Electronics Technology (C-MET) (India)

2012-02-15

In this study, we report the synthesis of well-aligned nanocrystalline hexagonal zinc oxide (ZnO) nanoparticles by facile solid-state and co-precipitation method. The co-precipitation reactions were performed using aqueous and ethylene glycol (EG) medium using zinc acetate and adipic acid to obtain zinc adipate and further decomposition at 450 Degree-Sign C to confer nanocrystalline ZnO hexagons. XRD shows the hexagonal wurtzite structure of the ZnO. Thermal study reveals complete formation of ZnO at 430 Degree-Sign C in case of solid-state method, whereas in case of co-precipitation method complete formation was observed at 400 Degree-Sign C. Field emission scanning electron microscope shows spherical morphology for ZnO synthesized by solid-state method. The aqueous-mediated ZnO by co-precipitation method shows rod-like morphology. These rods are formed via self assembling of spherical nanoparticles, however, uniformly dispersed spherical crystallites were seen in EG-mediated ZnO. Transmission electron microscope (TEM) investigations clearly show well aligned and highly crystalline transparent and thin hexagonal ZnO. The particle size was measured using TEM and was observed to be 50-60 nm in case of solid-state method and aqueous-mediated co-precipitation method, while 25-50 nm in case of EG-mediated co-precipitation method. UV absorption spectra showed sharp absorption peaks with a blue shift for EG-mediated ZnO, which demonstrate the mono-dispersed lower particle size. The band gap of the ZnO was observed to be 3.4 eV which is higher than the bulk, implies nanocrystalline nature of the ZnO. The photoluminescence studies clearly indicate the strong violet and weak blue emission in ZnO nanoparticles which is quite unique. The process investigated may be useful to synthesize other oxide semiconductors and transition metal oxides.

Synthesis of hexagonal boron nitride with the presence of representative metals

Energy Technology Data Exchange (ETDEWEB)

Budak, Erhan, E-mail: erhan@ibu.edu.t [Department of Chemistry, Faculty of Art and Science, Abant Izzet Baysal University, Bolu 14280 (Turkey); Bozkurt, Cetin [Department of Chemistry, Faculty of Art and Science, Abant Izzet Baysal University, Bolu 14280 (Turkey)

2010-11-15

Hexagonal boron nitride (h-BN) samples were prepared using the modified O'Connor method with KNO{sub 3} and Ca(NO{sub 3}){sub 2} at different temperatures (1050, 1250, and 1450 deg. C). The samples were characterized by FTIR, XRD, and SEM techniques. Usage of representative metals exhibited a positive effect on the crystallization of h-BN and they caused the formation of nano-scale products at relatively low temperature. XRD results indicated that there was an increase in interlayer spacing due to the d-{pi} interaction. The calculated lattice constants were very close to the reported value for h-BN.

Group of Hexagonal Search Patterns for Motion Estimation and Object Tracking

International Nuclear Information System (INIS)

Elazm, A.A.; Mahmoud, I.I; Hashima, S.M.

2010-01-01

This paper presents a group of fast block matching algorithms based on the hexagon pattern search .A new predicted one point hexagon (POPHEX) algorithm is proposed and compared with other well known algorithms. The comparison of these algorithms and our proposed one is performed for both motion estimation and object tracking. Test video sequences are used to demonstrate the behavior of studied algorithms. All algorithms are implemented in MATLAB environment .Experimental results showed that the proposed algorithm posses less number of search points however its computational overhead is little increased due to prediction procedure.

Bootstrapping the Three-Loop Hexagon

Energy Technology Data Exchange (ETDEWEB)

Dixon, Lance J.; /CERN /SLAC; Drummond, James M.; /CERN /Annecy, LAPTH; Henn, Johannes M.; /Humboldt U., Berlin /Santa Barbara, KITP

2011-11-08

We consider the hexagonal Wilson loop dual to the six-point MHV amplitude in planar N = 4 super Yang-Mills theory. We apply constraints from the operator product expansion in the near-collinear limit to the symbol of the remainder function at three loops. Using these constraints, and assuming a natural ansatz for the symbol's entries, we determine the symbol up to just two undetermined constants. In the multi-Regge limit, both constants drop out from the symbol, enabling us to make a non-trivial confirmation of the BFKL prediction for the leading-log approximation. This result provides a strong consistency check of both our ansatz for the symbol and the duality between Wilson loops and MHV amplitudes. Furthermore, we predict the form of the full three-loop remainder function in the multi-Regge limit, beyond the leading-log approximation, up to a few constants representing terms not detected by the symbol. Our results confirm an all-loop prediction for the real part of the remainder function in multi-Regge 3 {yields} 3 scattering. In the multi-Regge limit, our result for the remainder function can be expressed entirely in terms of classical polylogarithms. For generic six-point kinematics other functions are required.

Axial ratio dependence of the stability of self-interstitials in HCP structures

International Nuclear Information System (INIS)

Peng, Qing; Ji, Wei; Huang, Hanchen; De, Suvranu

2013-01-01

We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones

Synthesis of Dispersible Mesoporous Nitrogen-Doped Hollow Carbon Nanoplates with Uniform Hexagonal Morphologies for Supercapacitors.

Science.gov (United States)

Cao, Jie; Jafta, Charl J; Gong, Jiang; Ran, Qidi; Lin, Xianzhong; Félix, Roberto; Wilks, Regan G; Bär, Marcus; Yuan, Jiayin; Ballauff, Matthias; Lu, Yan

2016-11-02

In this study, dispersible mesoporous nitrogen-doped hollow carbon nanoplates have been synthesized as a new anisotropic carbon nanostructure using gibbsite nanoplates as templates. The gibbsite-silica core-shell nanoplates were first prepared before the gibbsite core was etched away. Dopamine as carbon precursor was self-polymerized on the hollow silica nanoplates surface assisted by sonification, which not only favors a homogeneous polymer coating on the nanoplates but also prevents their aggregation during the polymerization. Individual silica-polydopamine core-shell nanoplates were immobilized in a silica gel in an insulated state via a silica nanocasting technique. After pyrolysis in a nanoconfine environment and elimination of silica, discrete and dispersible hollow carbon nanoplates are obtained. The resulted hollow carbon nanoplates bear uniform hexagonal morphology with specific surface area of 460 m 2 ·g -1 and fairly accessible small mesopores (∼3.8 nm). They show excellent colloidal stability in aqueous media and are applied as electrode materials for symmetric supercapacitors. When using polyvinylimidazolium-based nanoparticles as a binder in electrodes, the hollow carbon nanoplates present superior performance in parallel to polyvinylidene fluoride (PVDF) binder.

Fe3Nb3N precipitates of the Fe3W3C type in Nb stabilized ferritic stainless steel

International Nuclear Information System (INIS)

Malfliet, A.; Van den Broek, W.; Chassagne, F.; Mithieux, J.-D.; Blanpain, B.; Wollants, P.

2011-01-01

Highlights: → The precipitation in Nb stabilized ferritic stainless steel at 950 deg. C is investigated. → We characterized the Fe 3 Nb 3 X precipitates with SAED, EELS, WDS and AES. → We found that Fe 3 Nb 3 X precipitates are stabilized by N and not by C or O. → This insight is new and important for future development of this type of steel grade. - Abstract: A Nb stabilized ferritic stainless steel with 0.45 wt.%Nb, 82 ppm C and 170 ppm N is investigated to reveal the nature of the precipitates present at 950 deg. C. In particular, Fe 3 Nb 3 X precipitates of the Fe 3 W 3 C type are analyzed with WDS and EELS to determine the light elements X stabilizing this phase in the steel. According to WDS on large precipitates after 500 h at 950 deg. C, the Fe 3 Nb 3 X phase contains 10.4 at.% N, 1.2 at.% O and 1.0 at.% C. Auger Electron Spectroscopy on the same precipitates confirms the presence of N. In addition, it is revealed that the C and O peaks observed with WDS result from surface contamination as they disappear after Ar sputtering. The presence of a N peak in the EELS spectra of small Fe 3 Nb 3 X precipitates which have formed after 6 min at 950 deg. C indicate that N stabilizes this phase already from the initial precipitation stage. With this analysis it is demonstrated that N is an effective stabilizer of Fe 3 Nb 3 X precipitates in ferritic stainless steels. The formation of this phase should therefore be considered when predicting the precipitation behavior of Nb in industrial Nb stabilized ferritic stainless steels containing residual N.

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

Science.gov (United States)

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

Electron diffraction and microscopy study of the structure and microstructure of the hexagonal perovskite Ba3Ti2MnO9

International Nuclear Information System (INIS)

Maunders, C.

2007-01-01

This paper reports a structural and microstructural investigation of the hexagonal perovskite Ba 3 Ti 2 MnO 9 using electron microscopy and diffraction. Convergent-beam electron diffraction (CBED) revealed the structure has the noncentrosymmetric space group P6 3 mc (186) at room temperature and at ∝ 110 K. Compared with the centrosymmetric parent structure BaTiO 3 , with space group P6 3 /mmc, this represents a break in mirror symmetry normal to the c axis. This implies the Ti and Mn atoms are ordered on alternate octahedral sites along the left angle 0001 right angle direction in Ba 3 Ti 2 MnO 9 . Using high-resolution electron microscopy (HREM), we observed occasional 6H/12R interfaces on (0001) planes, however, no antiphase boundaries were observed, as were seen in Ba 3 Ti 2 RuO 9 . Using powder X-ray Rietveld refinement we have measured the lattice parameters from polycrystalline samples to be a=5.6880±0.0005, c=13.9223±0.0015 Aa at room temperature. (orig.)

Hexagonal graphene quantum dots

KAUST Repository

Ghosh, Sumit; Schwingenschlö gl, Udo

2016-01-01

We study hexagonal graphene quantum dots, using density functional theory, to obtain a quantitative description of the electronic properties and their size dependence, considering disk and ring geometries with both armchair and zigzag edges. We show that the electronic properties of quantum dots with armchair edges are more sensitive to structural details than those with zigzag edges. As functions of the inner and outer radii, we find in the case of armchair edges that the size of the band gap follows distinct branches, while in the case of zigzag edges it changes monotonically. This behaviour is further analyzed by studying the ground state wave function and explained in terms of its localisation.

Hexagonal graphene quantum dots

KAUST Repository

Ghosh, Sumit

2016-12-05

We study hexagonal graphene quantum dots, using density functional theory, to obtain a quantitative description of the electronic properties and their size dependence, considering disk and ring geometries with both armchair and zigzag edges. We show that the electronic properties of quantum dots with armchair edges are more sensitive to structural details than those with zigzag edges. As functions of the inner and outer radii, we find in the case of armchair edges that the size of the band gap follows distinct branches, while in the case of zigzag edges it changes monotonically. This behaviour is further analyzed by studying the ground state wave function and explained in terms of its localisation.

Effects of Sr-substitution on the structural and magnetic behavior of Ba-based Y-type hexagonal ferrites

International Nuclear Information System (INIS)

Ahmad, Mukhtar; Ali, Qasim; Ali, Ihsan; Ahmad, Ishtiaq; Azhar Khan, M.; Akhtar, Majid Niaz; Murtaza, G.; Rana, M.U.

2013-01-01

Highlights: •Sr-substituted Y-type hexaferrites synthesized by sol–gel method have been investigated. •Platelet grains with well defined hexagonal shape are suitable for microwave absorbers. •Saturation magnetization values were calculated by the law of approach to saturation. •Coercivity of a few hundred oersteds found for all samples is suitable for EM materials. -- Abstract: Sr-substituted samples of Y-type hexagonal ferrites with chemical formula Ba 2−x Sr x Ni 2 Fe 12 O 22 (x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0) were synthesized using the sol–gel autocombustion method and were sintered at 1150 °C for 3 h. The samples were investigated by differential thermal and thermogravimetry analysis, X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy and vibrating sample magnetometry. X-ray diffraction analysis reveals that single phase samples can be achieved by substituting Sr 2+ ions at Ba 2+ sites in Y-type hexagonal ferrites. X-ray density and bulk density were observed to decrease whereas porosity increased with increasing Sr-concentration. All the samples show well defined hexagonal shape which is favorable for microwave absorbing purposes. The saturation magnetization values were calculated from M–H loops by the law of approach to saturation. The loops show low values of coercivity of a few hundred oersteds which is one of the necessary conditions for electromagnetic (EM) materials and is suitable for security, switching, sensing and high frequency applications

Growth and structural investigations of epitaxial hexagonal YMnO3 thin films deposited on wurtzite GaN(001) substrates

International Nuclear Information System (INIS)

Balasubramanian, K.R.; Chang, Kai-Chieh; Mohammad, Feroz A.; Porter, Lisa M.; Salvador, Paul A.; DiMaio, Jeffrey; Davis, Robert F.

2006-01-01

Epitaxial hexagonal YMnO 3 (h-YMnO 3 ) films having sharp (00l) X-ray diffraction peaks were grown above 700 deg. C in 5 mTorr O 2 via pulsed laser deposition both on as-received wurtzite GaN/AlN/6H-SiC(001) (w-GaN) substrates as well as on w-GaN surfaces that were etched in 50% HF solution. High-resolution transmission electron microscopy revealed an interfacial layer between film and the unetched substrate; this layer was absent in those samples wherein an etched substrate was used. However, the substrate treatment did not affect the epitaxial arrangement between the h-YMnO 3 film and w-GaN substrate. The epitaxial relationships of the h-YMnO 3 films with the w-GaN(001) substrate was determined via X-ray diffraction to be (001) YMnO 3 -parallel (001) GaN : [11-bar0] YMnO 3 -parallel [110] GaN ; in other words, the basal planes of the film and the substrate are aligned parallel to one another, as are the most densely packed directions in planes of the film and the substrate. Interestingly, this arrangement has a larger lattice mismatch than if the principal axes of the unit cells were aligned

The response-matrix based AFEN method for the hexagonal geometry

International Nuclear Information System (INIS)

Noh, Jae Man; Kim, Keung Koo; Zee, Sung Quun; Joo, Hyung Kook; Cho, Byng Oh; Jeong, Hyung Guk; Cho, Jin Young

1998-03-01

The analytic function expansion nodal (AFEN) method, developed to overcome the limitations caused by the transverse integration, has been successfully to predict the neutron behavior in the hexagonal core as well as rectangular core. In the hexagonal node, the transverse leakage resulted from the transverse integration has some singular terms such as delta-function and step-functions near the node center line. In most nodal methods using the transverse integration, the accuracy of nodal method is degraded because the transverse leakage is approximated as a smooth function across the node center line by ignoring singular terms. However, the AFEN method in which there is no transverse leakage term in deriving nodal coupling equations keeps good accuracy for hexagonal node. In this study, the AFEN method which shows excellent accuracy in the hexagonal core analyses is reformulated as a response matrix form. This form of the AFEN method can be implemented easily to nodal codes based on the response matrix method. Therefore, the Coarse Mesh Rebalance (CMR) acceleration technique which is one of main advantages of the response matrix method can be utilized for the AFEN method. The response matrix based AFEN method has been successfully implemented into the MASTER code and its accuracy and computational efficiency were examined by analyzing the two- and three- dimensional benchmark problem of VVER-440. Based on the results, it can be concluded that the newly formulated AFEN method predicts accurately the assembly powers (within 0.2% average error) as well as the effective multiplication factor (within 0.2% average error) as well as the effective multiplication factor (within 20 pcm error). In addition, the CMR acceleration technique is quite efficient in reducing the computation time of the AFEN method by 8 to 10 times. (author). 22 refs., 1 tab., 4 figs

Effect of Gamma Radiation and Substitution on some Physical Properties for M-type Hexagonal Ferrites

International Nuclear Information System (INIS)

El-Shershaby, H.A.A.

2014-01-01

Aluminum-substituted barium hexagonal ferrite particles BaAlxFe_1_2_-_xO_1_9 with 0 ≤ x ≤ 3.5 have been prepared by solid state reaction method. The qualitative phase analysis of studied powder samples and the morphology of powders after milling were determined using the x-ray diffraction method and scanning electron microscopy, respectively. The barium hexagonal ferrite phase appeared to be the main component of the samples. The crystal size of BaFe_1_2O_1_9 phase is above 25 nm. The scanning electron microscopy images showed irregular shape and size of powder particles. According to the analytical method findings, the type of crystal lattice was confirmed to be hexagonal and the parameters of unit cell volume and x-ray density were determined. It is shown that such parameters decrease with increasing Al substitution from 699.019 to 696.702 A"3 and 5.258 to 4.828 gm/cm"3, respectively. The values of lattice parameters, grain size, micro strain, and dislocation density of all samples were calculated. The c/a value obtained from the x-ray indicates that notable changes of the atomic lattice anisotropy were induced by the Al-substitution and preheat treatments. Characteristics such as the inter chain distance and interplanar distance parameter, which were obtained in the analytical method calculations, decrease with increasing Al substitution, in addition to the fact that they are related to the binding energy. Various parameters in the structural features of the aluminum substituted barium hexagonal ferrite particles BaAlxFe_1_2_-_xO_1_9 with 0 ≤ x ≤ 3.5 have been studied. The infrared transmission spectrum was measured in the wave- number region 5000 – 200 cm−1 at room temperature. The results were interpreted in terms of the vibrations of the isolated molecular units in such a way to preserve the tetrahedral and octahedral clusters of metal oxides in the barium aluminum hexagonal ferrites. The infrared features are assigned to Fe-O and Ba-O bonds in M

In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

Energy Technology Data Exchange (ETDEWEB)

Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

2017-05-15

The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

Calcium substitution in rare-earth metal germanides with the hexagonal Mn{sub 5}Si{sub 3} structure type. structural characterization of the extended series RE{sub 5–x}Ca{sub x}Ge{sub 3} (RE=Rare-earth metal)

Energy Technology Data Exchange (ETDEWEB)

Suen, Nian-Tzu; Broda, Matthew; Bobev, Svilen, E-mail: bobev@udel.edu

2014-09-15

Reported are the synthesis and the structural characterization of an extended family of rare-earth metal–germanides with a general formula RE{sub 5–x}Ca{sub x}Ge{sub 3} (RE=Y, Ce–Nd, Sm, Gd–Tm and Lu; x<2). All twelve phases are isotypic, crystallizing with the Mn{sub 5}Si{sub 3} structure type (Pearson index hP16, hexagonal space group P6{sub 3}/mcm); they are the Ca-substituted variants of the corresponding RE{sub 5}Ge{sub 3} binaries. Across the series, despite some small variations in the Ca-uptake, the unit cell volumes decrease monotonically, following the lanthanide contraction. Temperature dependent DC magnetization measurements reveal paramagnetic behavior in the high temperature range, and the obtained effective moments are consistent with free-ion RE{sup 3+} ground state, as expected from prior studies of the binary RE{sub 5}Ge{sub 3} phases. The onset of magnetic ordering is observed in the low temperature range, and complex magnetic interactions (ferromagnetic/ferrimagnetic) can be inferred, different from the binary phases RE{sub 5}Ge{sub 3}, which are known as antiferromagnetic. In order to understand the role of Ca in the bonding, the electronic structures of the La{sub 5}Ge{sub 3} and the hypothetical compounds La{sub 2}Ca{sub 3}Ge{sub 3} and La{sub 3}Ca{sub 2}Ge{sub 3} with ordered metal atoms are compared and discussed. - Graphical abstract: The family of rare-earth metal–calcium–germanides with the general formula RE{sub 5–x}Ca{sub x}Ge{sub 3} (RE=Y, Ce–Nd, Sm, Gd–Tm and Lu) crystallize in the hexagonal space group P6{sub 3}/mcm (No. 193, Pearson symbol hP16) with a structure that is a variant of the Mn{sub 5}Si{sub 3} structure type. - Highlights: • The newly synthesized RE{sub 5–x}Ca{sub x}Ge{sub 3} (RE=Y, Ce–Nd, Sm, Gd–Tm and Lu) constitute an extended family. • The structure is a substitution variant of the hexagonal Mn{sub 5}Si{sub 3} structure type. • Ca-uptake is the highest in the early members, and

Polypyrrole/hexagonally ordered silica nanocomposite as a novel fiber coating for solid-phase microextraction

International Nuclear Information System (INIS)

Gholivand, Mohammad Bagher; Abolghasemi, Mir Mahdi; Fattahpour, Peyman

2011-01-01

Highlights: → The polypyrrole/SBA15) nanocomposite was used as a novel coating for SPME fiber. → The proposed fiber was used for the extraction of polycyclic aromatic hydrocarbons. → The proposed SPME fiber is thermal stable, and it has a low limit of detection. → The SPME fiber was applied in polluted river water and wastewater samples. - Abstract: A highly porous fiber coated polypyrrole/hexagonally ordered silica (PPy/SBA15) materials were prepared for solid-phase microextraction (SPME). The PPy/SBA15 nanocomposite was synthesized by an in situ polymerization technique. The resulting material was characterized by the scanning electron microscopy, thermogravimetric analysis and differential thermal analysis. The prepared nanomaterial was immobilized onto a stainless steel wire for fabrication of the SPME fiber. The fiber was evaluated for the extraction of some polycyclic aromatic hydrocarbons (PAHs) from aqueous sample solutions in combination with gas chromatography-mass spectrometry (GC-MS). A one at-the-time optimization strategy was applied for optimizing the important extraction parameters such as extraction temperature, extraction time, ionic strength, stirring rate, desorption time and desorption temperature. In optimum conditions (extraction temperature 70 deg. C, extraction time 20 min, ionic strength 20% (W V -1 ), stirring rate 500 rpm, desorption temperature 270 deg. C, desorption time 5 min) the repeatability for one fiber (n = 3), expressed as relative standard deviation (R.S.D. %), was between 5.0% and 9.3% for the tested compounds. The quantitation limit for the studied compounds were between 13.3 and 66.6 pg mL -1 . The life span and stability of the PPy/SBA15 fiber are good, and it can be used more than 50 times at 260 deg. C without any significant change in sorption properties. The developed method offers the advantage of being simple to use, with shorter analysis times, lower cost of equipment, thermal stability of fiber and high

Density functional simulations of hexagonal Ge2Sb2Te5 at high pressure

Science.gov (United States)

Caravati, Sebastiano; Sosso, Gabriele C.; Bernasconi, Marco; Parrinello, Michele

2013-03-01

We investigated the structural transformations of the hexagonal phase of Ge2Sb2Te5 under pressure by means of ab initio molecular dynamics with a variable simulation cell. To overcome the enthalpy barriers between the different phases we used metadynamics techniques. We reproduced the hexagonal-to-bcc transformation under pressure found experimentally. The bcc phase retains a partial chemical order, as opposed to a second bcc phase we generated by pressuring the amorphous phase. This structural difference is suggested to be responsible for the memory effect uncovered experimentally, the bcc phase reverting to the amorphous or to the hexagonal phase upon decompression, depending on the type of precursor phase it originates from.

Switching behavior and novel stable states of magnetic hexagonal nanorings

Energy Technology Data Exchange (ETDEWEB)

Yasir Rafique, M., E-mail: myasir.rafique@ciitlahore.edu.pk [Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 (Pakistan); Pan, Liqing; Guo, Zhengang [College of Science and Research Institute for New Energy, China Three Gorges University, Yichang 443002 (China)

2017-06-15

Micromagnetic simulations for Cobalt hexagonal shape nanorings show onion (O) and vortex state (V) along with new state named “tri-domain state”. The tri-domain state is observed in sufficiently large width of ring. The magnetic reversible mechanism and transition of states are explained with help of vector field display. The transitions from one state to other occur by propagation of domain wall. The vertical parts of hexagonal rings play important role in developing the new “tri-domain” state. The behaviors of switching fields from onion to tri-domain (HO-Tr), tri-domain to vortex state (HTr-V) and vortex to onion state and “states size” are discussed in term of geometrical parameter of ring.

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

Science.gov (United States)

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 �

An Examination of Muscle Activation and Power Characteristics While Performing the Deadlift Exercise With Straight and Hexagonal Barbells.

Science.gov (United States)

Camara, Kevin D; Coburn, Jared W; Dunnick, Dustin D; Brown, Lee E; Galpin, Andrew J; Costa, Pablo B

2016-05-01

The deadlift exercise is commonly performed to develop strength and power, and to train the lower-body and erector spinae muscle groups. However, little is known about the acute training effects of a hexagonal barbell vs. a straight barbell when performing deadlifts. Therefore, the purpose of this study was to examine the hexagonal barbell in comparison with the straight barbell by analyzing electromyography (EMG) from the vastus lateralis, biceps femoris, and erector spinae, as well as peak force, peak power, and peak velocity using a force plate. Twenty men with deadlifting experience volunteered to participate in the study. All participants completed a 1 repetition maximum (1RM) test with each barbell on 2 separate occasions. Three repetitions at 65 and 85% 1RM were performed with each barbell on a third visit. The results revealed that there was no significant difference for 1RM values between the straight and hexagonal barbells (mean ± SD in kg = 181.4 ± 27.3 vs. 181.1 ± 27.6, respectively) (p > 0.05). Significantly greater normalized EMG values were found from the vastus lateralis for both the concentric (1.199 ± 0.22) and eccentric (0.879 ± 0.31) phases of the hexagonal-barbell deadlift than those of the straight-barbell deadlift (0.968 ± 0.22 and 0.559 ± 1.26), whereas the straight-barbell deadlift led to significantly greater EMG values from the bicep femoris during the concentric phase (0.835 ± 0.19) and the erector spinae (0.753 ± 0.28) during the eccentric phase than the corresponding values for the hexagonal-barbell deadlift (0.723 ± 0.20 and 0.614 ± 0.21) (p ≤ 0.05). In addition, the hexagonal-barbell deadlift demonstrated significantly greater peak force (2,553.20 ± 371.52 N), peak power (1,871.15 ± 451.61 W), and peak velocity (0.805 ± 0.165) values than those of the straight-barbell deadlift (2,509.90 ± 364.95 N, 1,639.70 ± 361.94 W, and 0.725 ± 0.138 m·s, respectively) (p ≤ 0.05). These results suggest that the barbells led

Dirac cones in isogonal hexagonal metallic structures

Science.gov (United States)

Wang, Kang

2018-03-01

A honeycomb hexagonal metallic lattice is equivalent to a triangular atomic one and cannot create Dirac cones in its electromagnetic wave spectrum. We study in this work the low-frequency electromagnetic band structures in isogonal hexagonal metallic lattices that are directly related to the honeycomb one and show that such structures can create Dirac cones. The band formation can be described by a tight-binding model that allows investigating, in terms of correlations between local resonance modes, the condition for the Dirac cones and the consequence of the third structure tile sustaining an extra resonance mode in the unit cell that induces band shifts and thus nonlinear deformation of the Dirac cones following the wave vectors departing from the Dirac points. We show further that, under structure deformation, the deformations of the Dirac cones result from two different correlation mechanisms, both reinforced by the lattice's metallic nature, which directly affects the resonance mode correlations. The isogonal structures provide new degrees of freedom for tuning the Dirac cones, allowing adjustment of the cone shape by modulating the structure tiles at the local scale without modifying the lattice periodicity and symmetry.

The Formation and Characterization of GaN Hexagonal Pyramids

Science.gov (United States)

Zhang, Shi-Ying; Xiu, Xiang-Qian; Lin, Zeng-Qin; Hua, Xue-Mei; Xie, Zi-Li; Zhang, Rong; Zheng, You-Dou

2013-05-01

GaN with hexagonal pyramids is fabricated using the photo-assisted electroless chemical etching method. Defective areas of the GaN substrate are selectively etched in a mixed solution of KOH and K2S2O8 under ultraviolet illumination, producing submicron-sized pyramids. Hexagonal pyramids on the etched GaN with well-defined {101¯1¯} facets and very sharp tips are formed. High-resolution x-ray diffraction shows that etched GaN with pyramids has a higher crystal quality, and micro-Raman spectra reveal a tensile stress relaxation in GaN with pyramids compared with normal GaN. The cathodoluminescence intensity of GaN after etching is significantly increased by three times, which is attributed to the reduction in the internal reflection, high-quality GaN with pyramids and the Bragg effect.

Chromatic Dispersion Compensation Using Photonic Crystal Fibers with Hexagonal Distribution

Directory of Open Access Journals (Sweden)

Erick E. Reyes-Vera

2013-11-01

Full Text Available In this paper we show various configurations of photonic crystal fiber with hexagonal holes distribution for compensation of chromatic dispersion in optical communications links. The vectorial finite element method with scattering boundary condition was used for the analysis of the fibers. From these results it was estimated variation of the dispersion and the dispersion slope with respect to change in the diameter of the holes in the microstructure. With the above was possible to obtain values of dispersion in the C and L bands of telecommunications close to -850 ps / nm * km, with confinement losses 10-3 dB / km

Anticorrosive performance of waterborne epoxy coatings containing water-dispersible hexagonal boron nitride (h-BN) nanosheets

Energy Technology Data Exchange (ETDEWEB)

Cui, Mingjun [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); University of Chinese Academy of Sciences, Beijing 100039 (China); Ren, Siming [Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); University of Chinese Academy of Sciences, Beijing 100039 (China); Chen, Jia; Liu, Shuan [Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); Zhang, Guangan [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Zhao, Haichao, E-mail: zhaohaichao@nimte.ac.cn [Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); Wang, Liping, E-mail: wangliping@nimte.ac.cn [Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); Xue, Qunji, E-mail: qjxue@lzb.ac.cn [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China)

2017-03-01

Highlights: • Hexagonal boron nitride nanosheets were well dispersed by using water-soluble carboxylated aniline trimer as dispersant. • The best corrosion performance of waterborne epoxy coatings was achieved with the addition of 1 wt% h-BN. • The decrease of the pores and defects of coating matrix inhibits the diffusion and water absorption of corrosive medium in the coating. - Abstract: Homogenous dispersion of hexagonal boron nitride (h-BN) nanosheets in solvents or in the polymer matrix is crucial to initiate their many applications. Here, homogeneous dispersion of hexagonal boron nitride (h-BN) in epoxy matrix was achieved with a water-soluble carboxylated aniline trimer derivative (CAT{sup −}) as a dispersant, which was attributed to the strong π-π interaction between h-BN and CAT{sup −}, as proved by Raman and UV–vis spectra. Transmission electron microscopy (TEM) analysis confirmed a random dispersion of h-BN nanosheets in the waterborne epoxy coatings. The deterioration process of water-borne epoxy coating with and without h-BN nanosheets during the long-term immersion in 3.5 wt% NaCl solution was investigated by electrochemical measurements and water absorption test. Results implied that the introduction of well dispersed h-BN nanosheets into waterborne epoxy system remarkably improved the corrosion protection performance to substrate. Moreover, 1 wt% BN/EP composite coated substrate exhibited higher impedance modulus (1.3 × 10{sup 6} Ω cm{sup 2}) and lower water absorption (4%) than those of pure waterborne epoxy coating coated electrode after long-term immersion in 3.5 wt% NaCl solution, demonstrating its superior anticorrosive performance. This enhanced anticorrosive performance was mainly ascribed to the improved water barrier property of epoxy coating via incorporating homogeneously dispersed h-BN nanosheets.

Predicted energetics and properties of rare-earth ferrites films grown on cubic (1 1 1)- and hexagonal (0 0 0 1)-oriented substrates

International Nuclear Information System (INIS)

Zhao, Hong Jian; Chen, Xiang Ming; Xu, Changsong; Duan, Wenhui; Yang, Yurong; Bellaiche, L

2015-01-01

First-principles calculations are performed to compare the energetics of several phases, including hexagonal polar P6 3 cm and perovskite non-polar Pbnm-like states, of epitaxial RFeO 3 films (with R  =  Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er and Lu) grown on different cubic (1 1 1)- and hexagonal (0 0 0 1)-oriented substrates. The P6 3 cm phase is found to be the ground state for large enough in-plane lattice parameters in all investigated RFeO 3 films, and its polarization is tunable by the amount of epitaxial strain. Series of available substrates allowing the growth of hexagonal polar RFeO 3 films, as well as other phenomena of fundamental and technological importance (e.g. different ground states and coexistence between several phases) are also predicted. (paper)

Synthesis of highly faceted multiply twinned gold nanocrystals stabilized by polyoxometalates

International Nuclear Information System (INIS)

Yuan Junhua; Chen Yuanxian; Han Dongxue; Zhang Yuanjian; Shen Yanfei; Wang Zhijuan; Niu Li

2006-01-01

A novel and facile chemical synthesis of highly faceted multiply twinned gold nanocrystals is reported. The gold nanocrystals are hexagonal in transmission electron microscopy and icosahedral in scanning electron microscopy. Phosphotungstic acid (PTA), which was previously reduced, serves as a reductant and stabilizer for the synthesis of gold nanocrystals. The PTA-gold nanocomposites are quite stable in aqueous solutions, and electrochemically active towards the hydrogen evolution reaction

Hexagonal tube behaviour in fuel assemblies under neutron flux in a French fast neutron reactor core

International Nuclear Information System (INIS)

Bernard, A.; Ammann, P.

This paper presents what is obtained in the field of the interpretation by calculation of the post irradiation examination of hexagonal tubes, and in the field of prevision by calculation of the behaviour of hexagonal tubes under fast flux [fr

Fabrication of nickel hydroxide electrodes with open-ended hexagonal nanotube arrays for high capacitance supercapacitors.

Science.gov (United States)

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.

Crystallographic Orientation Determination of Hexagonal Structure Crystals by Laser Ultrasonic Technique

International Nuclear Information System (INIS)

Li, W; Coulson, J; Marrow, P; Smith, R J; Clark, M; Sharples, S D; Lainé, S J

2016-01-01

Spatially resolved acoustic spectroscopy (SRAS) is a laser ultrasonic technique that shows qualitative contrast between grains of different orientation, illustrating the sensitivity of acoustic waves to the material structure. The technique has been improved significantly on determining the full orientation of multigrain cubic metals, by comparing the measured surface acoustic wave (SAW) velocity to a pre-calculated model. In this paper we demonstrate the ability of this technique to determine the orientation of hexagonal structure crystals, such as magnesium and titanium based alloys. Because of the isotropy of the SAW velocity on the basal plane (0001) of hexagonal crystals, the slowness surface is shown as a circle. As the plane moves from (0001) towards (112-bar0) or towards (101-bar0), the slowness surface gradually turns into an oval. These acoustic properties increase the difficulty in orientation determination. The orientation results of a grade 1 commercially pure titanium by SRAS is presented, with comparison with electron backscattered diffraction (EBSD) results. Due to the nature of SAWs on hexagonal structure crystals, only the results of Euler angles 1 and 2 are discussed. The error between SRAS and EBSD is also investigated. (paper)

Emergence of chirality in hexagonally packed monolayers of hexapentyloxytriphenylene on Au(111): a joint experimental and theoretical study.

Science.gov (United States)

Sleczkowski, Piotr; Katsonis, Nathalie; Kapitanchuk, Oleksiy; Marchenko, Alexandr; Mathevet, Fabrice; Croset, Bernard; Lacaze, Emmanuelle

2014-11-11

We investigate the expression of chirality in a monolayer formed spontaneously by 2,3,6,7,10,11-pentyloxytriphenylene (H5T) on Au(111). We resolve its interface morphology by combining scanning tunneling microscopy (STM) with theoretical calculations of intermolecular and interfacial interaction potentials. We observe two commensurate structures. While both of them belong to a hexagonal space group, analogical to the triangular symmetry of the molecule and the hexagonal symmetry of the substrate surface, they surprisingly reveal a 2D chiral character. The corresponding breaking of symmetry arises for two reasons. First it is due to the establishment of a large molecular density on the substrate, which leads to a rotation of the molecules with respect to the molecular network crystallographic axes to avoid steric repulsion between neighboring alkoxy chains. Second it is due to the molecule-substrate interactions, leading to commensurable large crystallographic cells associated with the large size of the molecule. As a consequence, molecular networks disoriented with respect to the high symmetry directions of the substrate are induced. The high simplicity of the intermolecular and molecule-substrate van der Waals interactions leading to these observations suggests a generic character for this kind of symmetry breaking. We demonstrate that, for similar molecular densities, only two kinds of molecular networks are stabilized by the molecule-substrate interactions. The most stable network favors the interfacial interactions between terminal alkoxy tails and Au(111). The metastable one favors a specific orientation of the triphenylene core with its symmetry axes collinear to the Au⟨110⟩. This specific orientation of the triphenylene cores with respect to Au(111) appears associated with an energy advantage larger by at least 0.26 eV with respect to the disoriented core.

Hexagonally ordered nanoparticles templated using a block copolymer film through Coulombic interactions

International Nuclear Information System (INIS)

Lee, Wonjoo; Lee, Seung Yong; Zhang Xin; Rabin, Oded; Briber, R M

2013-01-01

We present a novel and simple method for forming hexagonal gold nanoparticle arrays that uses Coulombic interactions between negatively charged gold nanoparticles on positively charged vertically oriented poly(4-vinylpyridine) cylinders formed in a spin cast polystyrene-b-poly(4-vinylpyridine) block copolymer film. Exposure of the block copolymer film to dibromobutane vapor quaternizes and crosslinks the poly(4-vinylpyridine) domains which allows for the templated deposition of gold nanoparticles into a self-assembled hexagonal array through electrostatic interactions. These systems can form the basis for sensors or next generation nanoparticle based electronics. (paper)

Effects of Sr-substitution on the structural and magnetic behavior of Ba-based Y-type hexagonal ferrites

Energy Technology Data Exchange (ETDEWEB)

Ahmad, Mukhtar, E-mail: mukhtarahmad25@gmail.com [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Ali, Qasim; Ali, Ihsan; Ahmad, Ishtiaq [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Azhar Khan, M. [Department of Physics, The Islamia University of Bahawalpur 63100 (Pakistan); Akhtar, Majid Niaz [Department of Physics, COMSATS Institute of Information Technology, Lahore (Pakistan); Murtaza, G. [Centre for Advanced Studies in Physics, G.C. University, Lahore (Pakistan); Rana, M.U., E-mail: mazharrana@bzu.edu.pk [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan)

2013-12-15

Highlights: •Sr-substituted Y-type hexaferrites synthesized by sol–gel method have been investigated. •Platelet grains with well defined hexagonal shape are suitable for microwave absorbers. •Saturation magnetization values were calculated by the law of approach to saturation. •Coercivity of a few hundred oersteds found for all samples is suitable for EM materials. -- Abstract: Sr-substituted samples of Y-type hexagonal ferrites with chemical formula Ba{sub 2−x}Sr{sub x}Ni{sub 2}Fe{sub 12}O{sub 22} (x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0) were synthesized using the sol–gel autocombustion method and were sintered at 1150 °C for 3 h. The samples were investigated by differential thermal and thermogravimetry analysis, X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy and vibrating sample magnetometry. X-ray diffraction analysis reveals that single phase samples can be achieved by substituting Sr{sup 2+} ions at Ba{sup 2+} sites in Y-type hexagonal ferrites. X-ray density and bulk density were observed to decrease whereas porosity increased with increasing Sr-concentration. All the samples show well defined hexagonal shape which is favorable for microwave absorbing purposes. The saturation magnetization values were calculated from M–H loops by the law of approach to saturation. The loops show low values of coercivity of a few hundred oersteds which is one of the necessary conditions for electromagnetic (EM) materials and is suitable for security, switching, sensing and high frequency applications.

Quasi free-standing silicene in a superlattice with hexagonal boron nitride

KAUST Repository

Kaloni, T. P.

2013-11-12

We study a superlattice of silicene and hexagonal boron nitride by first principles calculations and demonstrate that the interaction between the layers of the superlattice is very small. As a consequence, quasi free-standing silicene is realized in this superlattice. In particular, the Dirac cone of silicene is preserved. Due to the wide band gap of hexagonal boron nitride, the superlattice realizes the characteristic physical phenomena of free-standing silicene. In particular, we address by model calculations the combined effect of the intrinsic spin-orbit coupling and an external electric field, which induces a transition from a semimetal to a topological insulator and further to a band insulator.

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

Hexagonal mesoporous titanosilicates as support for vanadium oxide-Promising catalysts for the oxidative dehydrogenation of n-butane

Czech Academy of Sciences Publication Activity Database

Setnička, M.; Čičmanec, P.; Bulánek, R.; Zukal, Arnošt; Pastva, Jakub

2013-01-01

Roč. 204, APR 2013 (2013), s. 132-139 ISSN 0920-5861 R&D Projects: GA ČR GAP106/10/0196 Institutional support: RVO:61388955 Keywords : mesoporous titanosilicate * hexagonal mesoporous structure * vanadium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.309, year: 2013

Scanning tunneling microscopy of hexagonal BN grown on graphite

International Nuclear Information System (INIS)

Fukumoto, H.; Hamada, T.; Endo, T.; Osaka, Y.

1991-01-01

The microscopic surface topography of thin BN x films grown on graphite by electron cyclotron resonance plasma chemical vapor deposition have been imaged with scanning tunneling microscopy in air. The scanning tunneling microscope has generated images of hexagonal BN with atomic resolution

MOCA, Criticality of VVER Reactor Hexagonal Fuel Assemblies

International Nuclear Information System (INIS)

KYNCL, Jan

1994-01-01

1 - Description of program or function: Criticality problem in neutron transport for hexagonal fuel assembly in VVER nuclear reactor. The assembly is assumed to be either arranged in an infinite hexagonal array or placed in vacuum. The problem is solved in three- dimensional geometry, using standard energy group formalism and assuming that effective scattering cross sections are presented as Legendre polynomial expansions. The code evaluates ten different physical quantities, e.g. multiplication factor, neutron flux per energy group and spatial zone, integrated over angle and power in any zone of the assembly. 2 - Method of solution: Monte Carlo method of successive generations is applied. Computation proceeds according to an analog random process. The code is organized into three blocks: In the first block, the input data are converted to quantities for use in the Monte Carlo calculation. An initial neutron distribution is calculated, which corresponds to a fission spectrum uniform in spatial and angular variables. The main calculations are carried out in the second block (subroutine PROC2). This block is subdivided into geometrical and physical parts. Neutron tracks in individual zones and groups as well as probabilities for the formation of secondary neutrons are calculated. In the third block (subroutine PROC3), the results are evaluated statistically. Effective multiplication coefficients, the neutron flux per group and zone, and respective errors are computed. These quantities serve as a basis for the evaluation of other quantities. The results are either printed or stored for future evaluations. 3 - Restrictions on the complexity of the problem: In the PC version of the program, the maximum number of neutrons is 1000, the maximum number of energy groups is 4, and the maximum number of material compositions is 15. Angular expansion of scattering cross sections is allowed up to P10. These restrictions can easily be removed by increasing input parameters and

Hexagon functions and the three-loop remainder function

Energy Technology Data Exchange (ETDEWEB)

Dixon, Lance J.; Drummond, James M.; von Hippel, Matt; Pennington, Jeffrey

2013-12-01

We present the three-loop remainder function, which describes the scattering of six gluons in the maximally-helicity-violating configuration in planar NN = 4 super-Yang-Mills theory, as a function of the three dual conformal cross ratios. The result can be expressed in terms of multiple Goncharov polylogarithms. We also employ a more restricted class of hexagon functions which have the correct branch cuts and certain other restrictions on their symbols. We classify all the hexagon functions through transcendental weight five, using the coproduct for their Hopf algebra iteratively, which amounts to a set of first-order differential equations. The three-loop remainder function is a particular weight-six hexagon function, whose symbol was determined previously. The differential equations can be integrated numerically for generic values of the cross ratios, or analytically in certain kinematic limits, including the near-collinear and multi-Regge limits. These limits allow us to impose constraints from the operator product expansion and multi-Regge factorization directly at the function level, and thereby to fix uniquely a set of Riemann ζ valued constants that could not be fixed at the level of the symbol. The near-collinear limits agree precisely with recent predictions by Basso, Sever and Vieira based on integrability. The multi-Regge limits agree with the factorization formula of Fadin and Lipatov, and determine three constants entering the impact factor at this order. We plot the three-loop remainder function for various slices of the Euclidean region of positive cross ratios, and compare it to the two-loop one. For large ranges of the cross ratios, the ratio of the three-loop to the two-loop remainder function is relatively constant, and close to -7.

FAINT LUMINESCENT RING OVER SATURN’S POLAR HEXAGON

Energy Technology Data Exchange (ETDEWEB)

Adriani, Alberto; D’Aversa, Emiliano; Oliva, Fabrizio; Filacchione, Gianrico [Institute of Space Astrophysics and Planetology of INAF, Via Fosso del Cavaliere 100, I-00133 Rome (Italy); Moriconi, Maria Luisa, E-mail: alberto.adriani@iaps.inaf.it [Institute of Atmospheric Sciences and Climate of CNR, Via Fosso del Cavaliere 100, I-00133 Rome (Italy)

2015-07-20

Springtime insolation is presently advancing across Saturn's north polar region. Early solar radiation scattered through the gaseous giant's atmosphere gives a unique opportunity to sound the atmospheric structure at its upper troposphere/lower stratosphere at high latitudes. Here, we report the detection of a tenuous bright structure in Saturn's northern polar cap corresponding to the hexagon equatorward boundary, observed by Cassini Visual and Infrared Mapping Spectrometer on 2013 June. The structure is spectrally characterized by an anomalously enhanced intensity in the 3610–3730 nm wavelength range and near 2500 nm, pertaining to relatively low opacity windows between strong methane absorption bands. Our first results suggest that a strong forward scattering by tropospheric clouds, higher in respect to the surrounding cloud deck, can be responsible for the enhanced intensity of the feature. This can be consistent with the atmospheric dynamics associated with the jet stream embedded in the polar hexagon. Further investigations at higher spectral resolution are needed to better assess the vertical distribution and microphysics of the clouds in this interesting region.

Face recognition via sparse representation of SIFT feature on hexagonal-sampling image

Science.gov (United States)

Zhang, Daming; Zhang, Xueyong; Li, Lu; Liu, Huayong

2018-04-01

This paper investigates a face recognition approach based on Scale Invariant Feature Transform (SIFT) feature and sparse representation. The approach takes advantage of SIFT which is local feature other than holistic feature in classical Sparse Representation based Classification (SRC) algorithm and possesses strong robustness to expression, pose and illumination variations. Since hexagonal image has more inherit merits than square image to make recognition process more efficient, we extract SIFT keypoint in hexagonal-sampling image. Instead of matching SIFT feature, firstly the sparse representation of each SIFT keypoint is given according the constructed dictionary; secondly these sparse vectors are quantized according dictionary; finally each face image is represented by a histogram and these so-called Bag-of-Words vectors are classified by SVM. Due to use of local feature, the proposed method achieves better result even when the number of training sample is small. In the experiments, the proposed method gave higher face recognition rather than other methods in ORL and Yale B face databases; also, the effectiveness of the hexagonal-sampling in the proposed method is verified.

Achieving a multi-band metamaterial perfect absorber via a hexagonal ring dielectric resonator

Science.gov (United States)

Li, Li-Yang; Wang, Jun; Du, Hong-Liang; Wang, Jia-Fu; Qu, Shao-Bo

2015-06-01

A multi-band absorber composed of high-permittivity hexagonal ring dielectric resonators and a metallic ground plate is designed in the microwave band. Near-unity absorptions around 9.785 GHz, 11.525 GHz, and 12.37 GHz are observed for this metamaterial absorber. The dielectric hexagonal ring resonator is made of microwave ceramics with high permittivity and low loss. The mechanism for the near-unity absorption is investigated via the dielectric resonator theory. It is found that the absorption results from electric and magnetic resonances where enhanced electromagnetic fields are excited inside the dielectric resonator. In addition, the resonance modes of the hexagonal resonator are similar to those of standard rectangle resonators and can be used for analyzing hexagonal absorbers. Our work provides a new research method as well as a solid foundation for designing and analyzing dielectric metamaterial absorbers with complex shapes. Project supported by the National Natural Science Foundation of China (Grant Nos. 61331005, 11204378, 11274389, 11304393, and 61302023), the Aviation Science Foundation of China (Grant Nos. 20132796018 and 20123196015), the Natural Science Foundation for Post-Doctoral Scientists of China (Grant Nos. 2013M532131 and 2013M532221), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2013JM6005), and the Special Funds for Authors of Annual Excellent Doctoral Degree Dissertations of China (Grant No. 201242).

3D Reasoning from Blocks to Stability.

Science.gov (United States)

Zhaoyin Jia; Gallagher, Andrew C; Saxena, Ashutosh; Chen, Tsuhan

2015-05-01

Objects occupy physical space and obey physical laws. To truly understand a scene, we must reason about the space that objects in it occupy, and how each objects is supported stably by each other. In other words, we seek to understand which objects would, if moved, cause other objects to fall. This 3D volumetric reasoning is important for many scene understanding tasks, ranging from segmentation of objects to perception of a rich 3D, physically well-founded, interpretations of the scene. In this paper, we propose a new algorithm to parse a single RGB-D image with 3D block units while jointly reasoning about the segments, volumes, supporting relationships, and object stability. Our algorithm is based on the intuition that a good 3D representation of the scene is one that fits the depth data well, and is a stable, self-supporting arrangement of objects (i.e., one that does not topple). We design an energy function for representing the quality of the block representation based on these properties. Our algorithm fits 3D blocks to the depth values corresponding to image segments, and iteratively optimizes the energy function. Our proposed algorithm is the first to consider stability of objects in complex arrangements for reasoning about the underlying structure of the scene. Experimental results show that our stability-reasoning framework improves RGB-D segmentation and scene volumetric representation.

A two-phase flow regime map for a MAPLE-type nuclear research reactor fuel channel: Effect of hexagonal finned bundle

International Nuclear Information System (INIS)

Harvel, G.D.; Chang, J.S.

1997-01-01

A two-phase flow regime map is developed experimentally and theoretically for a vertical hexagonal flow channel with and without a 36-finned rod hexagonal bundle. This type of flow channel is of interest to MAPLE-type nuclear research reactors. The flow regime maps are determined by visual observations and observation of waveforms shown by a capacitance-type void fraction meter. The experimental results show that the inclusion of the finned hexagonal bundle shifts the flow regime transition boundaries toward higher water flow rates. Existing flow regime maps based on pipe flow require slight modifications when applied to the hexagonal flow channel with and without a MAPLE-type finned hexagonal bundle. The proposed theoretical model agrees well with experimental results

Perpendicular magnetic anisotropy of non-epitaxial hexagonal Co{sub 50}Pt{sub 50} thin films prepared at room temperature

Energy Technology Data Exchange (ETDEWEB)

Yuan, F.T., E-mail: ftyuan@gmail.com [iSentek Ltd., Advanced Sensor Laboratory, New Taipei City 22101, Taiwan (China); Chang, H.W., E-mail: wei0208@gmail.com [Department of Applied Physics, Tunghai University, Taichung 40704, Taiwan (China); Lee, P.Y.; Chang, C.Y. [Department of Applied Physics, Tunghai University, Taichung 40704, Taiwan (China); Chi, C.C. [Department of Materials Sciences and Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Ouyang, H., E-mail: houyang@mx.nthu.edu.tw [Department of Materials Sciences and Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

2015-04-15

Highlights: • In this paper, we propose a non-epitaxially grown PMA thin film of disorder hexagonal Co{sub 50}Pt{sub 50} which can satisfy all the requirements at once. • Although the preparation temperature is at room temperature and no post annealing is required, the film also shows good thermal stability up to 400 °C. • Moreover, the easy-controlling single layer deposition process of the film largely enhances the feasibility of practical production. • Significant PMA is achieved in a wide range of film thickness from 2 nm to 20 nm, which expands the usage form a GMR or TMR magnetic junctions to perpendicular spin polarizer for spin current related engineering. • The presented results may open new opportunities for advanced spintronic devices. - Abstract: Non-epitaxially induced perpendicular magnetic anisotropy (PMA) of Co{sub 50}Pt{sub 50} thin films at room temperature (RT) is reported. The CoPt film having a disordered hcp structure shows a magnetocrystalline anisotropy (K{sub u}{sup RT}) of 1–2 × 10{sup 6} erg/cm{sup 3} in a wide range of layer thickness from 2 to 20 nm. K{sub u}{sup RT} of about 1 × 10{sup 6} erg/cm{sup 3} can be preserved after a 400 °C-thermal cycle in the 5-nm-thick sample. Moderate PMA, large thickness range, simple preparation process, low formation temperature but good thermal stability make presented hcp CoPt become a remarkable option for advanced spintronic devices.

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

Energy Technology Data Exchange (ETDEWEB)

Vedantham, Srinivasan; Shrestha, Suman; Karellas, Andrew, E-mail: andrew.karellas@umassmed.edu; Shi, Linxi; Gounis, Matthew J. [Department of Radiology, University of Massachusetts Medical School, Worcester, Massachusetts 01655 (United States); Bellazzini, Ronaldo; Spandre, Gloria; Brez, Alessandro; Minuti, Massimo [Istituto Nazionale di Fisica Nucleare (INFN), Pisa 56127, Italy and Pixirad Imaging Counters s.r.l., L. Pontecorvo 3, Pisa 56127 (Italy)

2016-05-15

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 �

Stability and dynamic of strain mediated adatom superlattices on Cu

Science.gov (United States)

Kappus, Wolfgang

2013-03-01

Substrate strain mediated adatom equilibrium density distributions have been calculated for Cu surfaces using two complementing methods. A hexagonal adatom superlattice in a coverage range up to 0.045 ML is derived for repulsive short range interactions. For zero short range interactions a hexagonal superstructure of adatom clusters is derived in a coverage range about 0.08 ML. Conditions for the stability of the superlattice against formation of dimers or clusters and degradation are analyzed using simple neighborhood models. Such models are also used to investigate the dynamic of adatoms within their superlattice neighborhood. Collective modes of adatom diffusion are proposed from the analogy with bulk lattice dynamics and methods for measurement are suggested. The recently put forward explanation of surface state mediated interactions for superstructures found in scanning tunneling microscopy experiments is put in question and strain mediated interactions are proposed as an alternative.

Large scale graphene/hexagonal boron nitride heterostructure for tunable plasmonics

KAUST Repository

Zhang, Kai; Yap, Fungling; Li, Kun; Ng, Changtai; Li, Linjun; Loh, Kianping

2013-01-01

Vertical integration of hexagonal boron nitride (h-BN) and graphene for the fabrication of vertical field-effect transistors or tunneling diodes has stimulated intense interest recently due to the enhanced performance offered by combining

Probing topological relations between high-density and low-density regions of 2MASS with hexagon cells

Energy Technology Data Exchange (ETDEWEB)

Wu, Yongfeng [American Physical Society, San Diego, CA (United States); Xiao, Weike, E-mail: yongfeng.wu@maine.edu [Department of Astronautics Engineering, Harbin Institute of Technology, P.O. Box 345, Heilongjiang Province 150001 (China)

2014-02-01

We introduced a new two-dimensional (2D) hexagon technique for probing the topological structure of the universe in which we mapped regions of the sky with high and low galaxy densities onto a 2D lattice of hexagonal unit cells. We defined filled cells as corresponding to high-density regions and empty cells as corresponding to low-density regions. The numbers of filled cells and empty cells were kept the same by controlling the size of the cells. By analyzing the six sides of each hexagon, we could obtain and compare the statistical topological properties of high-density and low-density regions of the universe in order to have a better understanding of the evolution of the universe. We applied this hexagonal method to Two Micron All Sky Survey data and discovered significant topological differences between the high-density and low-density regions. Both regions had significant (>5σ) topological shifts from both the binomial distribution and the random distribution.

(4 + 3) Cycloadditions of Nitrogen-Stabilized Oxyallyl Cations

Science.gov (United States)

Lohse, Andrew G.; Hsung, Richard P.

2011-01-01

The use of heteroatom-substituted oxyallyl cations in (4 + 3) cycloadditions has had a tremendous impact on the development of cycloaddition chemistry. Extensive efforts have been exerted toward investigating the effect of oxygen-, sulfur-, and halogen-substituents on the reactivity of oxyallyl cations. Most recently, the use of nitrogen-stabilized oxyallyl cations has gained prominence in the area of (4 + 3) cycloadditions. The following article will provide an overview of this concept utilizing nitrogen-stabilized oxyallyl cations. PMID:21384451

Stability and Dynamic of strain mediated Adatom Superlattices on Cu<111>

OpenAIRE

Kappus, Wolfgang

2012-01-01

Substrate strain mediated adatom density distributions have been calculated for Cu surfaces. Complemented by Monte Carlo calculations a hexagonal close packaged adatom superlattice in a coverage range up to 0.045 ML is derived. Conditions for the stability of the superlattice against nucleation and degradation are analyzed using simple neighborhood models. Such models are also used to investigate the dynamic of adatoms within their superlattice neighborhood. Collective modes of adatom diffusi...

7-Hexagon Multifocal Electroretinography for an Objective Functional Assessment of the Macula in 14 Seconds.

Science.gov (United States)

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.

Charge carrier transport properties in layer structured hexagonal boron nitride

Directory of Open Access Journals (Sweden)

T. C. Doan

2014-10-01

Full Text Available Due to its large in-plane thermal conductivity, high temperature and chemical stability, large energy band gap (˜ 6.4 eV, hexagonal boron nitride (hBN has emerged as an important material for applications in deep ultraviolet photonic devices. Among the members of the III-nitride material system, hBN is the least studied and understood. The study of the electrical transport properties of hBN is of utmost importance with a view to realizing practical device applications. Wafer-scale hBN epilayers have been successfully synthesized by metal organic chemical deposition and their electrical transport properties have been probed by variable temperature Hall effect measurements. The results demonstrate that undoped hBN is a semiconductor exhibiting weak p-type at high temperatures (> 700 °K. The measured acceptor energy level is about 0.68 eV above the valence band. In contrast to the electrical transport properties of traditional III-nitride wide bandgap semiconductors, the temperature dependence of the hole mobility in hBN can be described by the form of μ ∝ (T/T0−α with α = 3.02, satisfying the two-dimensional (2D carrier transport limit dominated by the polar optical phonon scattering. This behavior is a direct consequence of the fact that hBN is a layer structured material. The optical phonon energy deduced from the temperature dependence of the hole mobility is ħω = 192 meV (or 1546 cm-1, which is consistent with values previously obtained using other techniques. The present results extend our understanding of the charge carrier transport properties beyond the traditional III-nitride semiconductors.

NodHex3D: An application for solving the neutron diffusion equations in hexagonal-Z geometry and steady state; NodHex3D: Una aplicacion para solucionar las ecuaciones de difusion de neutrones en geometria hexagonal-Z y estado estacionario

Energy Technology Data Exchange (ETDEWEB)

Esquivel E, J. [ININ, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico); Del Valle G, E., E-mail: jaime.esquivel@inin.gob.mx [IPN, Escuela Superior de Fisica y Matematicas, Av. IPN s/n, Edificio 9, Col. San Pedro Zacatenco, 07738 Mexico D. F. (Mexico)

2014-10-15

The system called NodHex3D is a graphical application that allows the solution of the neutron diffusion equation. The system considers fuel assemblies of hexagonal cross section. This application arose from the idea of expanding the development of neutron own codes, used primarily for academic purposes. The advantage associated with the use of NodHex3D, is that the kernel configuration and fuel batches is dynamically without affecting directly the base source code of the solution of the neutron diffusion equation. In addition to the kernel configuration to use, specify the values for the cross sections for each batch of fuel used, these values are: diffusion coefficient, removal cross section, absorption cross section, fission cross section and dispersion cross section. Important also, considering that the system is able to perform calculations for various energy groups. As evidence of the operation of NodHex3D, was proposed to model three-dimensional core of a nuclear reactor VVER-1000, based on the reference problem AER-FCM-101. The configuration of the reactor core consists of fuel assemblies (25 batches), composed of seven distinct materials, one of which reflector material, vacuum boundary conditions on the surface delimiting the reactor core. The diffusion equation for two energy groups solves, obtaining the value of the effective neutron multiplication factor. The obtained results are compared to those documented in the reference problem and by 3-DNT codes. (Author)

Higher order polynomial expansion nodal method for hexagonal core neutronics analysis

International Nuclear Information System (INIS)

Jin, Young Cho; Chang, Hyo Kim

1998-01-01

A higher-order polynomial expansion nodal(PEN) method is newly formulated as a means to improve the accuracy of the conventional PEN method solutions to multi-group diffusion equations in hexagonal core geometry. The new method is applied to solving various hexagonal core neutronics benchmark problems. The computational accuracy of the higher order PEN method is then compared with that of the conventional PEN method, the analytic function expansion nodal (AFEN) method, and the ANC-H method. It is demonstrated that the higher order PEN method improves the accuracy of the conventional PEN method and that it compares very well with the other nodal methods like the AFEN and ANC-H methods in accuracy

Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures.

Science.gov (United States)

Ryou, Junga; Park, Jinwoo; Kim, Gunn; Hong, Suklyun

2017-06-21

Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structures of edge-functionalized (5,6)-AGNRs depend on the number of electrons, supplied by substitutional atoms, at the edges of functionalized (5,6)-AGNRs.

Phase coexistence and magnetic behavior in the low-dimensional hexagonal cobaltites BaxA1-xCoO3-δ (A = Mg or Ca and 0 ⩽ x ⩽ 0.20)

Science.gov (United States)

Oliveira, M. P.; Mercena, S. G.; Meneses, C. T.; Jesus, C. B. R.; Pagliuso, P. G.; Duque, J. G. S.

2018-04-01

In this work, we report on X-ray diffraction and magnetization measurements carried out in the low-dimensional hexagonal cobaltites BaxA1-xCoO3-δ (A = Mg or Ca, 0 ⩽ x ⩽ 0.20 and δ = 0 or 0.4). Polycrystalline samples have been synthesized by solid-state reaction. The Rietveld refinements of the X-ray diffraction patterns show clearly a phase coexistence of both BaCoO2.6 and BaCoO3 hexagonal polytype structures (space group: P63/mmc), which is dependent on both the dopant ion and doping level. At low temperatures (T 0.10 the low temperature hysteresis is not observed anymore. The field-dependence of ZFC-FC curves taken for the sample grown with x = 0 show a displacement of the peak position into low temperature region. Except for the sample grown with x = 0.20, the MvsH loops taken at T = 2 K show multiple steps in the field region ranging - 15 ⩽ H ⩽ 15 kOe . Finally, the saturation magnetization values are consistent with a low-spin state for the Co2+ or Co4+ ions.

The physical-optics approximation and its application to light backscattering by hexagonal ice crystals

International Nuclear Information System (INIS)

Borovoi, A.; Konoshonkin, A.; Kustova, N.

2014-01-01

The physical-optics approximation in the problem of light scattering by large particles is so defined that it includes the classical physical optics concerning the problem of light penetration through a large aperture in an opaque screen. In the second part of the paper, the problem of light backscattering by quasi-horizontally oriented atmospheric ice crystals is considered where conformity between the physical-optics and geometric-optics approximations is discussed. The differential scattering cross section as well as the polarization elements of the Mueller matrix for quasi-horizontally oriented hexagonal ice plates has been calculated in the physical-optics approximation for the case of vertically pointing lidars. - Highlights: • The physical-optics Mueller matrix is a smoothed geometric-optics counterpart. • Backscatter by partially oriented hexagonal ice plates has been calculated. • Depolarization ratio for partially oriented hexagonal ice plates is negligible

Large-area hexagonal silicon detectors for the CMS High Granularity Calorimeter

Science.gov (United States)

Pree, E.

2018-02-01

During the so-called Phase-2 Upgrade, the CMS experiment at CERN will undergo significant improvements to cope with the 10-fold luminosity increase of the High Luminosity LHC (HL-LHC) era. Especially the forward calorimetry will suffer from very high radiation levels and intensified pileup in the detectors. For this reason, the CMS collaboration is designing a High Granularity Calorimeter (HGCAL) to replace the existing endcap calorimeters. It features unprecedented transverse and longitudinal segmentation for both electromagnetic (CE-E) and hadronic (CE-H) compartments. The CE-E and a large fraction of CE-H will consist of a sandwich structure with silicon as active detector material. This paper presents an overview of the ongoing sensor development for the HGCAL and highlights important design features and measurement techniques. The design and layout of an 8-inch silicon sensor prototype is shown. The hexagonal sensors consist of 235 pads, each with an area of about 1 cm2. Furthermore, Synopsys TCAD simulations regarding the high voltage stability of the sensors for different geometric parameters are performed. Finally, two different IV characterisation methods are compared on the same sensor.

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Energy Technology Data Exchange (ETDEWEB)

Faraji, Somayeh [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Nanotechnology Research Center, Shahrekord University, Shahrekord (Iran, Islamic Republic of)

2010-07-19

In this work we study the structural stability and electronic properties of the Beryllium sulfide nanowires (NWs) in zinc-blende (ZB) and wurtzite (WZ) phases (with triangle and hexagonal cross sections), using first principle calculations within the plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, the ZB-NWs with diameters less than 133.3 A are found to be less favorable over the WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB- and WZ-NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of the NWs. Finally, we obtain atom projected density of states (PDOSs) by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

International Nuclear Information System (INIS)

Faraji, Somayeh; Mokhtari, Ali

2010-01-01

In this work we study the structural stability and electronic properties of the Beryllium sulfide nanowires (NWs) in zinc-blende (ZB) and wurtzite (WZ) phases (with triangle and hexagonal cross sections), using first principle calculations within the plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, the ZB-NWs with diameters less than 133.3 A are found to be less favorable over the WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB- and WZ-NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of the NWs. Finally, we obtain atom projected density of states (PDOSs) by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

Science.gov (United States)

Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi

2017-12-01

PbZr0.52Ti0.48O3 thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l-1. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 × 1013 Hz (390-425 nm) to 8.4 × 1013 Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films.

Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi [Zhejiang University, State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Hangzhou (China)

2017-12-15

PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l{sup -1}. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 x 10{sup 13} Hz (390-425 nm) to 8.4 x 10{sup 13} Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films. (orig.)

Hexagon and stripe patterns in dielectric barrier streamer discharge

International Nuclear Information System (INIS)

Dong Lifang; He Yafeng; Yin Zengqian; Chai Zhifang

2004-01-01

We present a specially designed dielectric barrier discharge (DBD) system for the study of pattern formation. Hexagon and stripe patterns have been observed in a streamer discharge in a DBD for the first time. The phase diagram of pattern types as a function of applied voltage is given

Extension of the comet method to 2-D hexagonal geometry

International Nuclear Information System (INIS)

Connolly, Kevin John; Rahnema, Farzad; Zhang, Dingkang

2011-01-01

The capability of the heterogeneous coarse mesh radiation transport (COMET) method developed at Georgia Tech has been expanded. COMET is now able to treat hexagonal geometry in two dimensions, allowing reactor problems to be solved for those next-generation reactors which utilize prismatic block structure and hexagonal lattice geometry in their designs. The COMET method is used to solve whole core reactor analysis problems without resorting to homogenization or low-order transport approximations. The eigenvalue and fission density distribution of the reactor are determined iteratively using response functions. The method has previously proven accurate in solving PWR, BWR, and CANDU eigenvalue problems. In this paper, three simple test cases inspired by high temperature test reactor material cross sections and fuel block geometry are presented. These cases are given not in an attempt to model realistic nuclear power systems, but in order to test the ability of the improved method. Solutions determined by the new hexagonal version of COMET, COMET-Hex, are compared with solutions determined by MCNP5, and the results show the accuracy and efficiency of the improved COMET-Hex method in calculating the eigenvalue and fuel pin fission density in sample full-core problems. COMETHex determines the eigenvalues of these simple problems to an order of within 50 pcm of the reference solutions and all pin fission densities to an average error of 0.2%, and it requires fewer than three minutes to produce these results. (author)

One-dimensional growth of hexagonal rods of metastable h-MoO3 using one-pot, rapid and environmentally benign supercritical fluid processing

Science.gov (United States)

Thangasamy, Pitchai; Shanmugapriya, Vadivel; Sathish, Marappan

2018-05-01

A facile and one-pot supercritical fluid method was demonstrated for the synthesis of phase pure crystalline h-MoO3 microrods within a short reaction time of 5 min at 400 °C. The formation of h-MoO3 was confirmed by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) and Raman spectroscopic analysis. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) images clearly revealed the formation of hexagonal h-MoO3 rods. Further, photoluminescence emission peaks corresponding to band to band transition was observed in the h-MoO3 microrods. It was observed that when increasing the reaction time from 5 min to 30 min at 400 °C, h-MoO3 microrods undergoes disintegration to α-MoO3 thin nanorods. Interestingly, h-MoO3 microrods were also formed in a reaction time of 30 min at 400 °C when reducing the volume of nitric acid from 1 mL to ∼0.5 mL. The short reaction time and simple synthetic strategy makes this method can be suitable for the synthesis of other semiconductor nanomaterials for diverse applications.

14 CFR 1300.3 - Supplementary regulations of the Air Transportation Stabilization Board.

Science.gov (United States)

2010-01-01

... Transportation Stabilization Board. 1300.3 Section 1300.3 Aeronautics and Space AIR TRANSPORTATION SYSTEM... General § 1300.3 Supplementary regulations of the Air Transportation Stabilization Board. (a) The regulations in this part are supplemented by the regulations of the Air Transportation Stabilization Board in...

Domain wall kinetics of lithium niobate single crystals near the hexagonal corner

Energy Technology Data Exchange (ETDEWEB)

Choi, Ju Won [Department of Physics and Photon Science, Gwangju Institute of Science and Technology (GIST), 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Ko, Do-Kyeong [Department of Physics and Photon Science, Gwangju Institute of Science and Technology (GIST), 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Advanced Photonics Research Institute, GIST, 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Yu, Nan Ei, E-mail: neyu@gist.ac.kr, E-mail: jhro@pnu.edu [Advanced Photonics Research Institute, GIST, 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Kitamura, Kenji [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Ro, Jung Hoon, E-mail: neyu@gist.ac.kr, E-mail: jhro@pnu.edu [Department of Biomedical Engineering, School of Medicine, Pusan National University, Busan 602-739 (Korea, Republic of)

2015-03-09

A mesospheric approach based on a simple microscopic 2D Ising model in a hexagonal lattice plane is proposed to explain macroscopic “asymmetric in-out domain wall motion” observation in the (0001) plane of MgO-doped stoichiometric lithium niobate. Under application of an electric field that was higher than the conventional coercive field (E{sub c}) to the ferroelectric crystal, a natural hexagonal domain was obtained with walls that were parallel to the Y-axis of the crystal. When a fraction of the coercive field of around 0.1E{sub c} is applied in the reverse direction, this hexagonal domain is shrunk (moved inward) from the corner site into a shape with a corner angle of around 150° and 15° wall slopes to the Y-axis. A flipped electric field of 0.15E{sub c} is then applied to recover the natural hexagonal shape, and the 150° corner shape changes into a flat wall with 30° slope (moved outward). The differences in corner domain shapes between inward and outward domain motion were analyzed theoretically in terms of corner and wall site energies, which are described using the domain corner angle and wall slope with respect to the crystal Y-axis, respectively. In the inward domain wall motion case, the energy levels of the evolving 150° domain corner and 15° slope walls are most competitive, and could co-exist. In the outward case, the energy levels of corners with angles >180° are highly stable when compared with the possible domain walls; only a flat wall with 30° slope to the Y-axis is possible during outward motion.

Formation, properties, and ion irradiation effects of hexagonal structure MoN thin films

International Nuclear Information System (INIS)

Christen, D.K.; Sekula, S.T.; Ellis, J.T.; Lewis, J.D.; Williams, J.M.

1986-09-01

Thin films (100-120 nm) of hexagonal structures MoN have been fabricated by reaction of Mo films in an NH 3 atmosphere. The as-formed films possessed superconducting transition temperatures T/sub c/ ≅ 13 0 K, with resistance ratios r = R(296K)/R(T/sub c/) in the range 5 to 10, low-temperature normal state resistivities rho 0 = 4 to 10 μΩ-cm, and extrapolated upper critical fields H/sub c2/(0) = 4.0 to 5.0 T. Thin film x-ray diffraction patterns revealed no visible second phase, with measured lattice parameters close to literature values. The effects of lattice disorder on the superconducting and electronic properties were investigated by irradiation with nitrogen ions of energy 45 and 340 keV, resulting in a nearly uniform damage profile without the introduction of any new chemical species. The results indicate that ordered hexagonal MoN shows some of the unusual properties characteristic of moderate-to-high T/sub c/ transition metal compounds, but is relatively insensitive to degradation of the superconducting properties by lattice disorder. For ion fluences PHI up to 2 x 10 16 N-ions/cm 2 , T/sub c/ is found to decrease monotonically and saturate at 9.5 0 K, almost 3/4 the initial value, while H/sub c2/(0) undergoes a gradual increase to 11T

Neutron noise calculations in a hexagonal geometry and comparison with analytical solutions

International Nuclear Information System (INIS)

Tran, H. N.; Demaziere, C.

2012-01-01

This paper presents the development of a neutronic and kinetic solver for hexagonal geometries. The tool is developed based on the diffusion theory with multi-energy groups and multi-groups of delayed neutron precursors allowing the solutions of forward and adjoint problems of static and dynamic states, and is applicable to both thermal and fast systems with hexagonal geometries. In the dynamic problems, the small stationary fluctuations of macroscopic cross sections are considered as noise sources, and then the induced first order noise is calculated fully in the frequency domain. Numerical algorithms for solving the static and noise equations are implemented with a spatial discretization based on finite differences and a power iterative solution. A coarse mesh finite difference method has been adopted for speeding up the convergence. Since no other numerical tool could calculate frequency-dependent noise in hexagonal geometry, validation calculations have been performed and benchmarked to analytical solutions based on a 2-D homogeneous system with two-energy groups and one-group of delayed neutron precursor, in which point-like perturbations of thermal absorption cross section at central and non-central positions are considered as noise sources. (authors)

Model for lattice dynamics of hexagonal close packed metals

Energy Technology Data Exchange (ETDEWEB)

Singh, R K [Tata Inst. of Fundamental Research, Bombay (India); Kumar, S [Meerut Coll. (India). Dept. of Physics

1977-11-19

A lattice dynamical model, which satisfies the requirements of translational invariance as well as the static equilibrium of hexagonal close packed lattice, has been proposed and applied to study the phonon dispersion relations in magnesium. The results revealed by this model have been claimed to be better than earlier ones.

Thermal conductivity of ultra-thin chemical vapor deposited hexagonal boron nitride films

International Nuclear Information System (INIS)

Alam, M. T.; Haque, M. A.; Bresnehan, M. S.; Robinson, J. A.

2014-01-01

Thermal conductivity of freestanding 10 nm and 20 nm thick chemical vapor deposited hexagonal boron nitride films was measured using both steady state and transient techniques. The measured value for both thicknesses, about 100 ± 10 W m −1 K −1 , is lower than the bulk basal plane value (390 W m −1 K −1 ) due to the imperfections in the specimen microstructure. Impressively, this value is still 100 times higher than conventional dielectrics. Considering scalability and ease of integration, hexagonal boron nitride grown over large area is an excellent candidate for thermal management in two dimensional materials-based nanoelectronics

Comparison of turbulent flow through hexagram and hexagon orifices in circular pipes using large-eddy simulation

Energy Technology Data Exchange (ETDEWEB)

Wang, Wei; Nicolleau, Franck C G A; Qin, Ning, E-mail: n.qin@sheffield.ac.uk [Department of Mechanical Engineering, The University of Sheffield, Sheffield, S1 3JD (United Kingdom)

2016-04-15

Characteristics of turbulent flow through a circular, a hexagon and a hexagram orifice with the same flow area in circular pipes are investigated using wall-modelled large-eddy simulation. Good agreements to available experimental data were obtained in both the mean velocity and turbulent kinetic energy. The hexagram orifice with alternating convex and concave corners introduces outwards radial velocity around the concave corners downstream of the orifice plate stronger than the hexagon orifice. The stronger outwards radial velocity transfers high momentum from the pipe centre towards the pipe wall to energize the orifice-forced vortex sheet rolling-up and leads to a delayed vortex break-down. Correspondingly, the hexagram has a more gradual flow recovery to a pipe flow and a reduced pressure drop than the hexagon orifice. Both the hexagon and hexagram orifices show an axis-switching phenomenon, which is observed from both the streamwise velocity and turbulent kinetic energy contours. To the best knowledge of the authors, this is the first comparison of orifice-forced turbulence development, mixing and flow dynamics between a regular and a fractal-based polygonal orifice. (paper)

High-resolution electron microscopy on incommensurate long-period superstructures of hexagonal-close-packed Cu-Sb alloy

International Nuclear Information System (INIS)

Onozuka, T.; Kakehashi, S.; Takahashi, T.; Hirabayashi, M.

1989-01-01

Hexagonal incommensurate long-period superstructures of the Cu-Sb alloys containing 18-20 at.% Sb have been investigated by means of superstructure imaging using a high-resolution electron microscope. Honeycomb-type distributions of hexagonal domains consisting of the commensurate superstructure of type 7a 0 -2H are observed. The incommensurabilities of superstructure can be interpreted well with a hexagonal model composed of the 7a 0 -2H domains surrounded by domain walls which contain higher Sb content than the domain interior. The observed image contrast is reproduced well with multislice computer simulations based on the structure models proposed for the 7a 0 -2H domain and the domain wall. (orig.)

High-resolution electron microscopy on incommensurate long-period superstructures of hexagonal-close-packed Cu-Sb alloy

Energy Technology Data Exchange (ETDEWEB)

Onozuka, T.; Kakehashi, S.; Takahashi, T.; Hirabayashi, M. (Tohoku Univ., Sendai (Japan). Inst. for Materials Research)

1989-06-01

Hexagonal incommensurate long-period superstructures of the Cu-Sb alloys containing 18-20 at.% Sb have been investigated by means of superstructure imaging using a high-resolution electron microscope. Honeycomb-type distributions of hexagonal domains consisting of the commensurate superstructure of type 7a{sub 0}-2H are observed. The incommensurabilities of superstructure can be interpreted well with a hexagonal model composed of the 7a{sub 0}-2H domains surrounded by domain walls which contain higher Sb content than the domain interior. The observed image contrast is reproduced well with multislice computer simulations based on the structure models proposed for the 7a{sub 0}-2H domain and the domain wall. (orig.).

Surface charge conductivity of a topological insulator in a magnetic field: The effect of hexagonal warping

Science.gov (United States)

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.

The crystal structure and stability of molybdenum at ultrahigh pressures

International Nuclear Information System (INIS)

Jona, F; Marcus, P M

2005-01-01

Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

Reconstruction of pin burnup characteristics from nodal calculations in hexagonal geometry

International Nuclear Information System (INIS)

Yang, W.S.; Finck, P.J.; Khalil, H.S.

1990-01-01

A reconstruction method has been developed for recovering pin burnup characteristics from fuel cycle calculations performed in hexagonal-z geometry using the nodal diffusion option of the DIF3D/REBUS-3 code system. Intra-modal distributions of group fluxes, nuclide densities, power density, burnup, and fluence are efficiently computed using polynomial shapes constrained to satisfy nodal information. The accuracy of the method has been tested by performing several numerical benchmark calculations and by comparing predicted local burnups to values measured for experimental assemblies in EBR-11. The results indicate that the reconstruction methods are quite accurate, yielding maximum errors in power and nuclide densities that are less than 2% for driver assemblies and typically less than 5% for blanket assemblies. 14 refs., 2 figs., 5 tabs

Catalytically-etched hexagonal boron nitride flakes and their surface activity

International Nuclear Information System (INIS)

Kim, Do-Hyun; Lee, Minwoo; Ye, Bora; Jang, Ho-Kyun; Kim, Gyu Tae; Lee, Dong-Jin; Kim, Eok-Soo; Kim, Hong Dae

2017-01-01

Highlights: • Hexagonal boron nitride flakes are etched at low temperature in air by catalysts. • The presence of transition metal oxides produces an etched structure in the flakes. • Etched surfaces become highly active due to vacancy defects formed in the flakes. - Abstract: Hexagonal boron nitride (h-BN) is a ceramic compound which is thermally stable up to 1000 °C in air. Due to this, it is a very challenging task to etch h-BN under air atmosphere at low temperature. In this study, we report that h-BN flakes can be easily etched by oxidation at 350 °C under air atmosphere in the presence of transition metal (TM) oxide. After selecting Co, Cu, and Zn elements as TM precursors, we simply oxidized h-BN sheets impregnated with the TM precursors at 350 °C in air. As a result, microscopic analysis revealed that an etched structure was created on the surface of h-BN flakes regardless of catalyst type. And, X-ray diffraction patterns indicated that the air oxidation led to the formation of Co_3O_4, CuO, and ZnO from each precursor. Thermogravimetric analysis showed a gradual weight loss in the temperature range where the weight of h-BN flakes increased by air oxidation. As a result of etching, pore volume and pore area of h-BN flakes were increased after catalytic oxidation in all cases. In addition, the surface of h-BN flakes became highly active when the h-BN samples were etched by Co_3O_4 and CuO catalysts. Based on these results, we report that h-BN flakes can be easily oxidized in the presence of a catalyst, resulting in an etched structure in the layered structure.

Catalytically-etched hexagonal boron nitride flakes and their surface activity

Energy Technology Data Exchange (ETDEWEB)

Kim, Do-Hyun, E-mail: nanotube@korea.ac.kr [School of Electrical Engineering, Korea University, 5-ga, Anam-dong, Seongbuk-gu, Seoul 136-713 (Korea, Republic of); Lee, Minwoo; Ye, Bora [Green Manufacturing 3Rs R& D Group, Korea Institute of Industrial Technology, Ulsan 681-310 (Korea, Republic of); Jang, Ho-Kyun; Kim, Gyu Tae [School of Electrical Engineering, Korea University, 5-ga, Anam-dong, Seongbuk-gu, Seoul 136-713 (Korea, Republic of); Lee, Dong-Jin [New Functional Components Research Team, Korea Institute of Footware & Leather Technology, 152 Danggamseo-ro, Busanjin-gu, Busan 614-100 (Korea, Republic of); Kim, Eok-Soo [Green Manufacturing 3Rs R& D Group, Korea Institute of Industrial Technology, Ulsan 681-310 (Korea, Republic of); Kim, Hong Dae, E-mail: hdkim@kitech.re.kr [Green Manufacturing 3Rs R& D Group, Korea Institute of Industrial Technology, Ulsan 681-310 (Korea, Republic of)

2017-04-30

Highlights: • Hexagonal boron nitride flakes are etched at low temperature in air by catalysts. • The presence of transition metal oxides produces an etched structure in the flakes. • Etched surfaces become highly active due to vacancy defects formed in the flakes. - Abstract: Hexagonal boron nitride (h-BN) is a ceramic compound which is thermally stable up to 1000 °C in air. Due to this, it is a very challenging task to etch h-BN under air atmosphere at low temperature. In this study, we report that h-BN flakes can be easily etched by oxidation at 350 °C under air atmosphere in the presence of transition metal (TM) oxide. After selecting Co, Cu, and Zn elements as TM precursors, we simply oxidized h-BN sheets impregnated with the TM precursors at 350 °C in air. As a result, microscopic analysis revealed that an etched structure was created on the surface of h-BN flakes regardless of catalyst type. And, X-ray diffraction patterns indicated that the air oxidation led to the formation of Co{sub 3}O{sub 4}, CuO, and ZnO from each precursor. Thermogravimetric analysis showed a gradual weight loss in the temperature range where the weight of h-BN flakes increased by air oxidation. As a result of etching, pore volume and pore area of h-BN flakes were increased after catalytic oxidation in all cases. In addition, the surface of h-BN flakes became highly active when the h-BN samples were etched by Co{sub 3}O{sub 4} and CuO catalysts. Based on these results, we report that h-BN flakes can be easily oxidized in the presence of a catalyst, resulting in an etched structure in the layered structure.

"Hexagonal molybdenum trioxide"--known for 100 years and still a fount of new discoveries.

Science.gov (United States)

Lunk, Hans-Joachim; Hartl, Hans; Hartl, Monika A; Fait, Martin J G; Shenderovich, Ilya G; Feist, Michael; Frisk, Timothy A; Daemen, Luke L; Mauder, Daniel; Eckelt, Reinhard; Gurinov, Andrey A

2010-10-18

In 1906, the preparation of “molybdic acid hydrate” was published by Arthur Rosenheim. Over the past 40 years, a multitude of isostructural compounds, which exist within a wide phase range of the system MoO3−NH3−H2O, have been published. The reported molecular formulas of “hexagonal molybdenum oxide” varied from MoO3 to MoO3·0.33NH3 to MoO3·nH2O (0.09 ≤ n ≤ 0.69) to MoO3·mNH3·nH2O (0.09 ≤ m ≤ 0.20; 0.18 ≤ n ≤ 0.60). Samples, prepared by the acidification route were investigated using thermal analysis coupled online to a mass spectrometer for evolved gas analysis, X-ray powder diffraction, Fourier transform infrared, Raman, magic-angle-spinning 1H- and 15N NMR spectroscopy, and incoherent inelastic neutron scattering. A comprehensive characterization of these samples will lead to a better understanding of their structure and physical properties as well as uncover the underlying relationship between the various compositions. The synthesized polymeric parent samples can be represented by the structural formula (NH4)(x∞)(3)[Mo(y square 1−y)O(3y)(OH)(x)(H2O)(m−n)]·nH2O with 0.10 ≤ x ≤ 0.14, 0.84 ≤ y ≤ 0.88, and m + n ≥ 3 − x − 3y. The X-ray study of a selected monocrystal confirmed the presence of the well-known 3D framework of edge- and corner-sharing MoO6 octahedra. The colorless monocrystal crystallizes in the hexagonal system with space group P6(3)/m, Z = 6, and unit cell parameters of a = 10.527(1) Å, c = 3.7245(7) Å, V = 357.44(8) Å3, and ρ = 3.73 g·cm(−3). The structure of the prepared monocrystal can best be described by the structural formula (NH4)(0.13∞)(3)[Mo(0.86 square 0.14)O2.58(OH)0.13(H2O)(0.29−n)]·nH2O, which is consistent with the existence of one vacancy (square) for six molybdenum sites. The sample MoO3·0.326NH3·0.343H2O, prepared by the ammoniation of a partially dehydrated MoO3·0.170NH3·0.153H2O with dry gaseous ammonia, accommodates NH3 in the hexagonal tunnels, in addition to [NH4

Hydrothermal synthesis and formation mechanism of hexagonal yttrium hydroxide fluoride nanobundles

International Nuclear Information System (INIS)

Tian, Li; Sun, QiLiang; Zhao, RuiNi; He, HuiLin; Xue, JianRong; Lin, Jun

2013-01-01

Graphical abstract: The formation of yttrium hydroxide fluorides nanobundles can be expressed as a precipitation transformation from cubic NaYF 4 to hexagonal NaYF 4 and to hexagonal Y(OH) 2.02 F 0.98 owing to ion exchange. - Highlights: • Novel Y(OH) 2.02 F 0.98 nanobundles have been successfully prepared by hydrothermal method. • The branched nanobundles composed of numerous oriented-attached nanoparticles has been studied. • The growth mechanism is proposed to be ion exchange and precipitation transformation. - Abstract: This article presents the fabrication of hexagonal yttrium hydroxide fluoride nanobundles via one-pot hydrothermal process, using yttrium nitrate, sodium hydroxide and ammonia fluoride as raw materials to react in propanetriol solvent. The X-ray diffraction pattern clearly reveals that the grown product is pure yttrium hydroxide fluoride, namely Y(OH) 2.02 F 0.98 . The morphology and microstructure of the synthesized product is testified to be nanobundles composed of numerous oriented-attached nanoparticles as observed from the field emission scanning electron microscopy (FESEM). The chemical composition was analyzed by the energy dispersive spectrum (EDS), confirming the phase transformation of the products which was clearly consistent with the result of XRD analysis. It is proposed that the growth of yttrium hydroxide fluoride nanobundles be attributed to ion exchange and precipitation transformation

Axin and GSK3- control Smad3 protein stability and modulate TGF- signaling.

Science.gov (United States)

Guo, Xing; Ramirez, Alejandro; Waddell, David S; Li, Zhizhong; Liu, Xuedong; Wang, Xiao-Fan

2008-01-01

The broad range of biological responses elicited by transforming growth factor-beta (TGF-beta) in various types of tissues and cells is mainly determined by the expression level and activity of the effector proteins Smad2 and Smad3. It is not fully understood how the baseline properties of Smad3 are regulated, although this molecule is in complex with many other proteins at the steady state. Here we show that nonactivated Smad3, but not Smad2, undergoes proteasome-dependent degradation due to the concerted action of the scaffolding protein Axin and its associated kinase, glycogen synthase kinase 3-beta (GSK3-beta). Smad3 physically interacts with Axin and GSK3-beta only in the absence of TGF-beta. Reduction in the expression or activity of Axin/GSK3-beta leads to increased Smad3 stability and transcriptional activity without affecting TGF-beta receptors or Smad2, whereas overexpression of these proteins promotes Smad3 basal degradation and desensitizes cells to TGF-beta. Mechanistically, Axin facilitates GSK3-beta-mediated phosphorylation of Smad3 at Thr66, which triggers Smad3 ubiquitination and degradation. Thr66 mutants of Smad3 show altered protein stability and hence transcriptional activity. These results indicate that the steady-state stability of Smad3 is an important determinant of cellular sensitivity to TGF-beta, and suggest a new function of the Axin/GSK3-beta complex in modulating critical TGF-beta/Smad3-regulated processes during development and tumor progression.

Structural elucidation and magnetic behavior evaluation of rare earth (La, Nd, Gd, Tb, Dy) doped BaCoNi-X hexagonal nano-sized ferrites

International Nuclear Information System (INIS)

Majeed, Abdul; Khan, Muhammad Azhar; Raheem, Faseeh ur; Hussain, Altaf; Iqbal, F.; Murtaza, Ghulam; Akhtar, Majid Niaz; Shakir, Imran; Warsi, Muhammad Farooq

2016-01-01

Rare-earth (RE=La 3+ , Nd 3+ , Gd 3+ , Tb 3+ , Dy 3+ ) doped Ba 2 NiCoRE x Fe 28−x O 46 (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route, which is a fast chemistry route for obtaining nano-sized ferrite powders. These nanomaterials were investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), as well as vibrating sample magnetometer (VSM). The XRD analysis exhibited that all the samples crystallized into single X-type hexagonal phase. The crystalline size calculated by Scherrer's formula was found in the range 7–19 nm. The variations in lattice parameters elucidated the incorporation of rare-earth cations in these nanomaterials. FTIR absorption spectra of these X-type ferrites were investigated in the wave number range 500–2400 cm −1. Each spectrum exhibited absorption bands in the low wave number range, thereby confirming the X-type hexagonal structure. The enhancement in the coercivity was observed with the doping of rare-earth cations. The saturation magnetization was lowered owing to the redistribution of rare-earth cations on the octahedral site (3b VI ). The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Graphical abstract: Nano-sized rare-earth (RE=La 3+ , Nd 3+ , Gd 3+ , Tb 3+ , Dy 3+ ) doped Ba 2 NiCoRE x Fe 28−x O 46 (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route and the crystallite size was found in the range 7–19 nm. The enhancement in the coercivity was observed with the doping of rare-earth cations. The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Highlights: • Micro-emulsion route was used to synthesize Ba 2 NiCoRE x Fe 28−x O 46 ferrites. • The crystallite size was found in the range 7–19 nm. • The rare-earth incorporation enhanced the coercivity (664–926 Oe). �

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

Science.gov (United States)

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.

Structure, elastic properties and phase stability of Cr1-xAlxN

International Nuclear Information System (INIS)

Mayrhofer, P.H.; Music, D.; Reeswinkel, Th.; Fuss, H.-G.; Schneider, J.M.

2008-01-01

The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1-x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48-0.75, depending on the metal sublattice population. The broad range of x, which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy

Response of hexagonal fuel assembly coupled with internal hydrodynamics

International Nuclear Information System (INIS)

Marchertas, A.H.; Julke, R.T.

1975-01-01

For safety considerations of sodium cooled fast breeder reactors the mechanistic accident-initiating conditions must be studied. In previous investigations of such initiating accidents the models assumed axisymmetric configurations and in general neglected the coupling effects with the subassembly boundary. This paper presents a more precise treatment of the subassembly boundary and also provides feedback of the boundary response to the pressure source. This is accomplished by marking use of two computer codes: REXCO-HT and SADCAT. The internal hydrodynamics of the fuel subassembly is simulated by the REXCO-HT code which possesses certain models of fuel-coolant interactions (MFCI) to be used as a pressure source. The hexagonal boundary of the fuel subassembly is modeled by the SADCAT code. Since both codes involve explicit time integration, coupling between the two is effected at each time step. The pressure at the outside boundary of the REXCO-HT model provides the loading on the SADCAT model. Given the load, the SADCAT model yields the three-dimensional deformation of the hexagonal boundary. With the deformation known, the outside REXCO-HT model boundary is adjusted and the computation cycle of the coupling is completed. In effect, the coupling of the two codes substitutes a cylindrical vessel of the REXCO-HT code by a hexagonal duct. It is shown by the use of this procedure that the assumption of a cylindrical vessel of the same thickness as that of the hexcan is quite erroneous. The maximum deformation of the flat of the hexcan in the illustrative examples is larger by as much as one order of magnitude. The maximum strains at the inside CORNER of the hexcan are also underestimated by a similar amount

Scaling of graphene field-effect transistors supported on hexagonal boron nitride: radio-frequency stability as a limiting factor

Science.gov (United States)

Feijoo, Pedro C.; Pasadas, Francisco; Iglesias, José M.; Martín, María J.; Rengel, Raúl; Li, Changfeng; Kim, Wonjae; Riikonen, Juha; Lipsanen, Harri; Jiménez, David

2017-12-01

The quality of graphene in nanodevices has increased hugely thanks to the use of hexagonal boron nitride as a supporting layer. This paper studies to which extent hBN together with channel length scaling can be exploited in graphene field-effect transistors (GFETs) to get a competitive radio-frequency (RF) performance. Carrier mobility and saturation velocity were obtained from an ensemble Monte Carlo simulator that accounted for the relevant scattering mechanisms (intrinsic phonons, scattering with impurities and defects, etc). This information is fed into a self-consistent simulator, which solves the drift-diffusion equation coupled with the two-dimensional Poisson’s equation to take full account of short channel effects. Simulated GFET characteristics were benchmarked against experimental data from our fabricated devices. Our simulations show that scalability is supposed to bring to RF performance an improvement that is, however, highly limited by instability. Despite the possibility of a lower performance, a careful choice of the bias point can avoid instability. Nevertheless, maximum oscillation frequencies are still achievable in the THz region for channel lengths of a few hundreds of nanometers.

Synthesis and Thermal Conductivity of Exfoliated Hexagonal Boron Nitride/Alumina Ceramic Composite

Science.gov (United States)

Hung, Ching-cheh; Hurst, Janet; Santiago, Diana; Lizcano, Maricela; Kelly, Marisabel

2017-01-01

Exfoliated hexagonal boron nitride (hBN)/alumina composite can be fabricated by following the process of (1) heating a mixture of hBN, AlCl3, and NaF in nitrogen for intercalation; (2) heating the intercalated product in air for exfoliation and at the same time converting the intercalate (AlCl3) into Al2O3, (3) rinsing the oxidized product, (4) coating individual exfoliated hBN platelets that contain Al2O3 with new layers of aluminum oxide, and finally, (5) hot pressing the product into the composite. The composite thus obtained has a composition of approximately 60 percent by weight hBN and 40 percent by weight alumina. Its in-plane and through-plane thermal conductivity were measured to be 86 and 18 watts per meter Kelvin, respectively, at room temperature.

Experimental investigation of the coolability of blocked hexagonal bundles

Energy Technology Data Exchange (ETDEWEB)

Hózer, Zoltán, E-mail: zoltan.hozer@energia.mta.hu; Nagy, Imre; Kunstár, Mihály; Szabó, Péter; Vér, Nóra; Farkas, Róbert; Trosztel, István; Vimi, András

2017-06-15

Highlights: • Experiments were performed with electrically heated hexagonal fuel bundles. • Coolability of ballooned VVER-440 type bundle was confirmed up to high blockage rate. • Pellet relocation effect causes delay in the cool-down of the bundle. • The bypass line does not prevent the reflood of ballooned fuel rods. - Abstract: The CODEX-COOL experimental series was carried out in order to evaluate the effect of ballooning and pellet relocation in hexagonal bundles on the coolability of fuel rods after a LOCA event. The effects of blockage geometry, coolant flowrate, initial temperature and axial profile were investigated. The experimental results confirmed that a VVER bundle up to 80% blockage rate remains coolable after a LOCA event under design basis conditions. The ballooned section creates some obstacles for the cooling water during reflood of the bundle, but this effect causes only a short delay in the cooling down of the hot fuel rods. The accumulation of fuel pellet debris in the ballooned volume results in a local power peak, which leads to further slowing down of quench front.

Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire

International Nuclear Information System (INIS)

Sutrakar, Vijay Kumar; Roy Mahapatra, D.

2011-01-01

A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial FCC zirconium nanowire are studied. FCC zirconium nanowires with cross-sectional dimensions 20 Å, in which surface stresses are not enough to drive the phase transformation, show meta-stability. In such a case, an external kinetic energy in the form of thermal heating is required to overcome the energy barrier and achieve FCC → HCP phase transformation. The FCC-HCP transition pathway is also studied using Nudged Elastic Band (NEB) method, to further confirm the size dependent stability/metastability of Zr nanowires. We also show size dependent critical temperature, which is required for complete phase transformation of a metastable-FCC nanowire.

Performance measurements in 3D ideal magnetohydrodynamic stability computations

International Nuclear Information System (INIS)

Anderson, D.V.; Cooper, W.A.; Gruber, R.; Schwenn, U.

1989-10-01

The 3D ideal magnetohydrodynamic stability code TERPSICHORE has been designed to take advantage of vector and microtasking capabilities of the latest CRAY computers. To keep the number of operations small most efficient algorithms have been applied in each computational step. The program investigates the stability properties of fusion reactor relevant plasma configurations confined by magnetic fields. For a typical 3D HELIAS configuration that has been considered we obtain an overall performance in excess of 1 Gflops on an eight processor CRAY-YMP machine. (author) 3 figs., 1 tab., 11 refs

Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Tsipas, P.; Kassavetis, S.; Tsoutsou, D.; Xenogiannopoulou, E.; Golias, E.; Giamini, S. A.; Dimoulas, A. [National Center for Scientific Research “Demokritos,” 15310 Athens (Greece); Grazianetti, C.; Fanciulli, M. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, I-20126, Milano (Italy); Chiappe, D.; Molle, A. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy)

2013-12-16

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.

Hydrothermally formed three-dimensional hexagon-like P doped Ni(OH)2 rod arrays for high performance all-solid-state asymmetric supercapacitors

Science.gov (United States)

Li, Kunzhen; Li, Shikuo; Huang, Fangzhi; Lu, Yan; Wang, Lei; Chen, Hong; Zhang, Hui

2018-01-01

Three dimensional hexagon-like phosphrous (P) doped Ni(OH)2 rod arrays grown on Ni foam (NF) are fabricated by a facile and green one-step hydrothermal process. Ni foam is only reacted in a certain concentration of P containing H2O2 aqueous solution. The possible growth mechanism of the P doped Ni(OH)2 rod arrays is discussed. As a battery-type electrode material in situ formed on Ni foam, the binder-free P doped Ni(OH)2 rod arrays electrode displays a ultrahigh specific areal capacitance of 2.11C cm-2 (3.51 F cm-2) at 2 mA cm-2, and excellent cycling stability (95.5% capacitance retention after 7500 cycles). The assembled all-solid-state asymmetric supercapacitor (AAS) based on such P doped Ni(OH)2 rod arrays as the positive electrode and activated carbon as the negative electrode achieves an energy density of 81.3 Wh kg-1 at the power density of 635 W kg-1. The AAS device also exhibits excellent practical performance, which can easily drive an electric fan (3 W rated power) when two AAS devices are assembled in series. Thus, our synthesized P doped Ni(OH)2 rod arrays has a lot of potential applications in future energy storage prospects.

Anticorrosive performance of waterborne epoxy coatings containing water-dispersible hexagonal boron nitride (h-BN) nanosheets

Science.gov (United States)

Cui, Mingjun; Ren, Siming; Chen, Jia; Liu, Shuan; Zhang, Guangan; Zhao, Haichao; Wang, Liping; Xue, Qunji

2017-03-01

Homogenous dispersion of hexagonal boron nitride (h-BN) nanosheets in solvents or in the polymer matrix is crucial to initiate their many applications. Here, homogeneous dispersion of hexagonal boron nitride (h-BN) in epoxy matrix was achieved with a water-soluble carboxylated aniline trimer derivative (CAT-) as a dispersant, which was attributed to the strong π-π interaction between h-BN and CAT-, as proved by Raman and UV-vis spectra. Transmission electron microscopy (TEM) analysis confirmed a random dispersion of h-BN nanosheets in the waterborne epoxy coatings. The deterioration process of water-borne epoxy coating with and without h-BN nanosheets during the long-term immersion in 3.5 wt% NaCl solution was investigated by electrochemical measurements and water absorption test. Results implied that the introduction of well dispersed h-BN nanosheets into waterborne epoxy system remarkably improved the corrosion protection performance to substrate. Moreover, 1 wt% BN/EP composite coated substrate exhibited higher impedance modulus (1.3 × 106 Ω cm2) and lower water absorption (4%) than those of pure waterborne epoxy coating coated electrode after long-term immersion in 3.5 wt% NaCl solution, demonstrating its superior anticorrosive performance. This enhanced anticorrosive performance was mainly ascribed to the improved water barrier property of epoxy coating via incorporating homogeneously dispersed h-BN nanosheets.

Scoops3D: software to analyze 3D slope stability throughout a digital landscape

Science.gov (United States)

Reid, Mark E.; Christian, Sarah B.; Brien, Dianne L.; Henderson, Scott T.

2015-01-01

The computer program, Scoops3D, evaluates slope stability throughout a digital landscape represented by a digital elevation model (DEM). The program uses a three-dimensional (3D) method of columns approach to assess the stability of many (typically millions) potential landslides within a user-defined size range. For each potential landslide (or failure), Scoops3D assesses the stability of a rotational, spherical slip surface encompassing many DEM cells using a 3D version of either Bishop’s simplified method or the Ordinary (Fellenius) method of limit-equilibrium analysis. Scoops3D has several options for the user to systematically and efficiently search throughout an entire DEM, thereby incorporating the effects of complex surface topography. In a thorough search, each DEM cell is included in multiple potential failures, and Scoops3D records the lowest stability (factor of safety) for each DEM cell, as well as the size (volume or area) associated with each of these potential landslides. It also determines the least-stable potential failure for the entire DEM. The user has a variety of options for building a 3D domain, including layers or full 3D distributions of strength and pore-water pressures, simplistic earthquake loading, and unsaturated suction conditions. Results from Scoops3D can be readily incorporated into a geographic information system (GIS) or other visualization software. This manual includes information on the theoretical basis for the slope-stability analysis, requirements for constructing and searching a 3D domain, a detailed operational guide (including step-by-step instructions for using the graphical user interface [GUI] software, Scoops3D-i) and input/output file specifications, practical considerations for conducting an analysis, results of verification tests, and multiple examples illustrating the capabilities of Scoops3D. Easy-to-use software installation packages are available for the Windows or Macintosh operating systems; these packages

Phase stability study of Bi0.15Sr0.85-xAexCoO3-δ (x = 0 and Ae = Ba0.28; Ca0.17) perovskites by in-situ neutron diffraction

International Nuclear Information System (INIS)

Eriksson, A.K.; Eriksson, S.G.; Chapon, L.C.; Knee, C.S.

2010-01-01

The oxygen deficient perovskites, Bi 0.15 Sr 0.85-x Ae x CoO 3-δ , x = 0 and Ae x = Ba 0.28 , Ca 0.17 , were studied with in-situ neutron powder diffraction and combined TGA/DSC in order to investigate their behaviour at elevated temperatures in oxidising conditions. The phase stability of the I4/mmm supercell structure adopted by Bi 0.15 Sr 0.85 CoO 3-δ is shown to be dependent on temperature and the oxygen content of the phase, with three structural events, at T ∼ 250, 590 and 880 o C, detected. The first transition occurs as the perovskite supercell vanishes due to oxygen absorption; the second transition is also associated with oxidation and involves the decomposition of the perovskite phase via an exothermic process to yield a dominant hexagonal phase. Finally, at T ∼ 900 o C the perovskite phase re-forms. For the Ba and Ca containing materials the decomposition to the hexagonal phase occurs at T ∼ 600 o C and ∼ 650 o C respectively. The presence of Ca at the A-site is found to stabilise the I4/mmm supercell structure in the range RT - 650 o C. The antiferromagnetic to paramagnetic transitions occur at T N ∼ 250 o C, T N ∼ 175 o C and T N ∼ 145 o C for the samples with Ae x = Ba 0.28 , x = 0 and Ae x = Ca 0.17 , respectively.

Abl N-terminal cap stabilization of SH3 domain dynamics.

Science.gov (United States)

Chen, Shugui; Dumitrescu, Teodora Pene; Smithgall, Thomas E; Engen, John R

2008-05-27

Crystal structures and other biochemical data indicate that the N-terminal cap (NCap) region of the Abelson tyrosine kinase (c-Abl) is important for maintaining the downregulated conformation of the kinase domain. The exact contributions that the NCap makes in stabilizing the various intramolecular interactions within c-Abl are less clear. While the NCap appears to be important for locking the SH3 and SH2 domains to the back of the kinase domain, there may be other more subtle elements of regulation. Hydrogen exchange (HX) and mass spectrometry (MS) were used to determine if the NCap contributes to intramolecular interactions involving the Abl SH3 domain. Under physiological conditions, the Abl SH3 domain underwent partial unfolding and its unfolding half-life was slowed during binding to the SH2 kinase linker, providing a unique assay for testing NCap-induced stabilization of the SH3 domain in various constructs. The results showed that the NCap stabilizes the dynamics of the SH3 domain in certain constructs but does not increase the relative affinity of the SH3 domain for the native SH2 kinase linker. The stabilization effect was absent in constructs of just the NCap and SH3 but was obvious when the SH2 domain and the SH2 kinase linker were present. These results suggest that interactions between the NCap and the SH3 domain can contribute to c-Abl stabilization in constructs that contain at least the SH2 domain, an effect that may partially compensate for the absence of the negative regulatory C-terminal tail found in the related Src family of kinases.

Facile synthesis and structure characterization of hexagonal tungsten bronzes crystals

Science.gov (United States)

Lee, Jiann-Shing; Liu, Hao-Chuan; Peng, Gao-De; Tseng, Yawteng

2017-05-01

A facile molten-salt route was used to synthesize hexagonal Cs0.33WO3, Rb0.33WO3 and K0.30WO3 crystals. The three isostructural compounds were successfully prepared from the reaction of MxWO3 powders (M = Cs, Rb, K) in the CsCl/NaCl, RbCl/NaCl and KCl/NaCl fluxes, respectively. The structure determination and refinement, based on single-crystal X-ray diffraction data, are in agreement with previous works, possessing space group P63/mcm. The a and c parameters vary non-linearly with increasing radii of the M+ cations (rM) that is coordinated to twelve oxygen atoms. Both the volumes of unit-cell and WO6 octahedra vary linearly with rM, which become smaller from Cs0.33WO3 to K0.30WO3. The distortion of WO6 octahedra as well as isotropic displacement parameters increases from Cs0.33WO3 to K0.30WO3. The geometry of the WO6 octahedron becomes more regular with increasing rM. These structural trends arise from the effective size of the M+ cation.

Quasi free-standing silicene in a superlattice with hexagonal boron nitride

KAUST Repository

Kaloni, T. P.; Tahir, M.; Schwingenschlö gl, Udo

2013-01-01

We study a superlattice of silicene and hexagonal boron nitride by first principles calculations and demonstrate that the interaction between the layers of the superlattice is very small. As a consequence, quasi free-standing silicene is realized

Gigantic spin splitting of exciton states in CdSe:Mn hexagonal crystal

International Nuclear Information System (INIS)

Komarov, A.V.; Ryabchenko, S.M.; Semenov, Yu.G.; Shanina, B.D.; Vitrikhovskij, N.I.; AN Ukrainskoj SSR, Kiev. Inst. Poluprovodnikov)

1980-01-01

Gigantic spin splitting of exciton states in magneto-doped semiconductors is observed for the first time in the CdSe: Mn hexagonal crystal. A theoretical interpretation of some features of the effect due to the anisotropy of the crystal is presented. The parameters of the band structure are determined by comparing with the experiments: Δ 1 =46+-3, Δ 2 =137+-1, Δ 3 =140.6+-0.3 meV. It is shown that in CdSe:Mn just as in cubic semiconductors, exchange interaction with magnetic impurities is ferromagnetic for electrons of the conductivity band and antiferromagnetic for electrons of the valence band. The exchange constants are of the same order of magnetude as those for the CdTe:Mn, ZnTe:Mn and ZnSe:Mn crystals

NodHex3D: An application for solving the neutron diffusion equations in hexagonal-Z geometry and steady state

International Nuclear Information System (INIS)

Esquivel E, J.; Del Valle G, E.

2014-10-01

The system called NodHex3D is a graphical application that allows the solution of the neutron diffusion equation. The system considers fuel assemblies of hexagonal cross section. This application arose from the idea of expanding the development of neutron own codes, used primarily for academic purposes. The advantage associated with the use of NodHex3D, is that the kernel configuration and fuel batches is dynamically without affecting directly the base source code of the solution of the neutron diffusion equation. In addition to the kernel configuration to use, specify the values for the cross sections for each batch of fuel used, these values are: diffusion coefficient, removal cross section, absorption cross section, fission cross section and dispersion cross section. Important also, considering that the system is able to perform calculations for various energy groups. As evidence of the operation of NodHex3D, was proposed to model three-dimensional core of a nuclear reactor VVER-1000, based on the reference problem AER-FCM-101. The configuration of the reactor core consists of fuel assemblies (25 batches), composed of seven distinct materials, one of which reflector material, vacuum boundary conditions on the surface delimiting the reactor core. The diffusion equation for two energy groups solves, obtaining the value of the effective neutron multiplication factor. The obtained results are compared to those documented in the reference problem and by 3-DNT codes. (Author)

Hexagonal perovskites with cationic vacancies. 29. Structure of Ba/sub 4/ScReWvacantO/sub 12/ - on the function of octahedral cationic vacancies in perovskite stacking polytypes

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S; Herrmann, M [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1981-09-01

The hexagonal perovskite stacking polytype Ba/sub 4/ScReWvacantO/sub 12/ crystallizes in a rhombohedral 12 L structure (space group R-3m; sequence (hhcc)/sub 3/). The refined, intensity related R' value is 6.6%. The octahedral net consists of blocks of three face connected octahedra with a central vacancy, in the two outer positions the rhenium and tungsten atoms are located; these units are linked via common corners by single octahedra, occupied with scandium. The construction principles of hexagonal oxygen perovskites with octahedral, cationic vacancies are reported.

Hydroformylation of dihydrofurans catalyzed by rhodium complex encapsulated hexagonal mesoporous silica

KAUST Repository

Khokhar, Munir; Shukla, Ram S.; Jasra, Raksh Vir

2015-01-01

HRh(CO)(PPh3)3 encapsulated hexagonal mesoporous silica (HMS) is found to be an efficient heterogeneous catalyst for the selective hydroformylation of 2,3-dihydrofuran (2,3DHF) and 2,5-dihydrofuran (2,5DHF). The Rh-complex encapsulated in situ in the organic phase of template inside the pores of HMS was found to act as nano phase reactors. Conversion of 2,3-DHF and 2,5-DHF and selectivity of the corresponding aldehydes were thoroughly investigated by studying the reaction parameters: catalyst amount, substrate concentration, partial as well as total pressure of CO and H2, and temperature. The selectivity for the formation of tetrahydrofuran-2-carbaldehyde (THF-2-carbaldehyde) from the hydroformylation of 2,3-DHF was found to be more than the selectivity of the formation of tetrahydrofuran-3-carbaldehyde (THF-3-carbaldehyde) from 2,5-DHF. The reaction paths are suggested and discussed for the selective formation of the corresponding aldehydes. The catalyst was elegantly separated and effectively recycled for six times.

Hydroformylation of dihydrofurans catalyzed by rhodium complex encapsulated hexagonal mesoporous silica

KAUST Repository

Khokhar, Munir

2015-05-01

HRh(CO)(PPh3)3 encapsulated hexagonal mesoporous silica (HMS) is found to be an efficient heterogeneous catalyst for the selective hydroformylation of 2,3-dihydrofuran (2,3DHF) and 2,5-dihydrofuran (2,5DHF). The Rh-complex encapsulated in situ in the organic phase of template inside the pores of HMS was found to act as nano phase reactors. Conversion of 2,3-DHF and 2,5-DHF and selectivity of the corresponding aldehydes were thoroughly investigated by studying the reaction parameters: catalyst amount, substrate concentration, partial as well as total pressure of CO and H2, and temperature. The selectivity for the formation of tetrahydrofuran-2-carbaldehyde (THF-2-carbaldehyde) from the hydroformylation of 2,3-DHF was found to be more than the selectivity of the formation of tetrahydrofuran-3-carbaldehyde (THF-3-carbaldehyde) from 2,5-DHF. The reaction paths are suggested and discussed for the selective formation of the corresponding aldehydes. The catalyst was elegantly separated and effectively recycled for six times.

Direct numerical simulation of turbulence and heat transfer in a hexagonal shaped duct

Science.gov (United States)

Marin, Oana; Obabko, Aleks; Schlatter, Philipp

2014-11-01

Flows in hexagonal shapes frequently occur in nuclear reactor applications, and are also present in honeycomb-shaped settling chambers for e.g. wind tunnels. Whereas wall-bounded turbulence has been studied comprehensively in two-dimensional channels, and to a lesser degree also in square and rectangular ducts and triangles, only very limited data for hexagonal ducts is available, including resistance correlations and mean profiles. Here, we use resolved spectral-element simulations to compute velocity and temperature in fully-developed (periodic) hexagonal duct flow. The Reynolds number, based on the fixed flow rate and the hydraulic diameter, ranges between 2000 and 20000. The temperature assumes constant wall flux or constant wall temperature. First DNS results are focused on the mean characteristics such a head loss, Nusselt number, and critical Reynolds number for sustained turbulence. Profiles, both for mean and fluctuating quantities, are extracted and discussed in the context of square ducts and pipes. Comparisons to existing experiments, RANS and empirical correlations are supplied as well. The results show a complicated and fine-scale pattern of the in-plane secondary flow, which clearly affects the momentum and temperature distribution throughout the cross section.

Hexagonal nanorods of tungsten trioxide: Synthesis, structure, electrochemical properties and activity as supporting material in electrocatalysis

International Nuclear Information System (INIS)

Salmaoui, Samiha; Sediri, Faouzi; Gharbi, Neji; Perruchot, Christian; Aeiyach, Salah; Rutkowska, Iwona A.; Kulesza, Pawel J.; Jouini, Mohamed

2011-01-01

Tungsten trioxide, unhydrated with hexagonal structure (h-WO 3 ), has been prepared by hydrothermal method at a temperature of 180 o C in acidified sodium tungstate solution. Thus prepared h-WO 3 has been characterized by X-ray diffraction (XRD) method and using electrochemical techniques. The morphology has been examined by scanning and transmission electron microscopies (SEM and TEM) and it is consistent with existence of nanorods of 50-70 nm diameter and up to 5 μm length. Cyclic voltammetric characterization of thin films of h-WO 3 nanorods has revealed reversible redox behaviour with charge-discharge cycling corresponding to the reversible lithium intercalation/deintercalation into the crystal lattice of the h-WO 3 nanorods. In propylene carbonate containing LiClO 4 , two successive redox processes of hexagonal WO 3 nanorods are observed at the scan rate of 50 mV/s. Such behaviour shall be attributed to the presence of at least two W atoms of different surroundings in the lattice structure of h-WO 3 nanorods. On the other hand, in aqueous LiClO 4 solution, only one redox process is observed at the scan rate of 10 mV/s. The above observations can be explained in terms of differences in the diffusion of ions inside two types of channel cavities existing in the structure of the h-WO 3 nanorods. Moreover, the material can be applied as active support for the catalytic bi-metallic Pt-Ru nanoparticles during electrooxidation of ethanol in acid medium (0.5 mol dm -3 H 2 SO 4 ).

Hexagonal nanorods of tungsten trioxide: Synthesis, structure, electrochemical properties and activity as supporting material in electrocatalysis

Science.gov (United States)

Salmaoui, Samiha; Sediri, Faouzi; Gharbi, Néji; Perruchot, Christian; Aeiyach, Salah; Rutkowska, Iwona A.; Kulesza, Pawel J.; Jouini, Mohamed

2011-07-01

Tungsten trioxide, unhydrated with hexagonal structure (h-WO 3), has been prepared by hydrothermal method at a temperature of 180 °C in acidified sodium tungstate solution. Thus prepared h-WO 3 has been characterized by X-ray diffraction (XRD) method and using electrochemical techniques. The morphology has been examined by scanning and transmission electron microscopies (SEM and TEM) and it is consistent with existence of nanorods of 50-70 nm diameter and up to 5 μm length. Cyclic voltammetric characterization of thin films of h-WO 3 nanorods has revealed reversible redox behaviour with charge-discharge cycling corresponding to the reversible lithium intercalation/deintercalation into the crystal lattice of the h-WO 3 nanorods. In propylene carbonate containing LiClO 4, two successive redox processes of hexagonal WO 3 nanorods are observed at the scan rate of 50 mV/s. Such behaviour shall be attributed to the presence of at least two W atoms of different surroundings in the lattice structure of h-WO 3 nanorods. On the other hand, in aqueous LiClO 4 solution, only one redox process is observed at the scan rate of 10 mV/s. The above observations can be explained in terms of differences in the diffusion of ions inside two types of channel cavities existing in the structure of the h-WO 3 nanorods. Moreover, the material can be applied as active support for the catalytic bi-metallic Pt-Ru nanoparticles during electrooxidation of ethanol in acid medium (0.5 mol dm -3 H 2SO 4).

Influence of strontium on the cubic to ordered hexagonal phase

Indian Academy of Sciences (India)

... Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 23; Issue 6. Influence of strontium on the cubic to ordered hexagonal phase transformation in barium magnesium niobate. M Thirumal A K Ganguli. Phase Transitions Volume 23 Issue 6 December 2000 pp 495-498 ...

Polymer- and salt-induced toroids of hexagonal DNA.

OpenAIRE

Ubbink, J; Odijk, T

1995-01-01

A model is proposed for polymer- and salt-induced toroidal condensates of DNA, based on a recent theory of the undulation enhancement of the electrostatic interaction in the bulk hexagonal phase of semiflexible polyions. In a continuum approximation, the thermodynamic potential of a monomolecular toroid may be split up in bulk, surface, and curvature contributions. With the help of an approximate analytical minimization procedure, the optimal torus dimensions are calculated as a function of t...

Bronze-mean hexagonal quasicrystal

Science.gov (United States)

Dotera, Tomonari; Bekku, Shinichi; Ziherl, Primož

2017-10-01

The most striking feature of conventional quasicrystals is their non-traditional symmetry characterized by icosahedral, dodecagonal, decagonal or octagonal axes. The symmetry and the aperiodicity of these materials stem from an irrational ratio of two or more length scales controlling their structure, the best-known examples being the Penrose and the Ammann-Beenker tiling as two-dimensional models related to the golden and the silver mean, respectively. Surprisingly, no other metallic-mean tilings have been discovered so far. Here we propose a self-similar bronze-mean hexagonal pattern, which may be viewed as a projection of a higher-dimensional periodic lattice with a Koch-like snowflake projection window. We use numerical simulations to demonstrate that a disordered variant of this quasicrystal can be materialized in soft polymeric colloidal particles with a core-shell architecture. Moreover, by varying the geometry of the pattern we generate a continuous sequence of structures, which provide an alternative interpretation of quasicrystalline approximants observed in several metal-silicon alloys.

Uniaxial ferromagnetism of local uranium moments in hexagonal UBeGe

Science.gov (United States)

Gumeniuk, Roman; Yaresko, Alexander N.; Schnelle, Walter; Nicklas, Michael; Kvashnina, Kristina O.; Hennig, Christoph; Grin, Yuri; Leithe-Jasper, Andreas

2018-05-01

The new intermetallic uranium beryllium germanide UBeGe and its thorium analogon ThBeGe crystallize with the hexagonal ZrBeSi type of structure. Studies of magnetic, thermal, and transport properties were performed on polycrystalline samples between 1.8 and 750K. UBeGe is a uniaxial ferromagnet and there are indications for two magnetic transitions at TC(1 )≈160 K and TC(2 )≈150 K . The high paramagnetic effective moment μeff≈3.1 μB , x-ray absorption near-edge spectroscopy (XANES, 17-300 K), as well as theoretical DFT calculations indicate localized U 5 f2 states in UBeGe. ThBeGe is a diamagnetic metallic material with low density of states at the Fermi level.

The phenomenon of resilient rotary curvature of hexagon selenium nanothin crystals grate around [001] within the framework of asymmetrical theory of resiliency

International Nuclear Information System (INIS)

Malkov, V.B.; Agalakov, S.P.; Malkov, A.V.; Malkov, O.V.; Pushin, V.G.; Shul'gin, B.V.

2008-01-01

The research of resilient rotary curvature of hexagon selenium nanothin (80-100 nm) crystals grate the method of translucent electronic microscopy. In view of the fact that reasons of resilient rotary curvature of hexagon selenium nanothin crystals grate around [001] remained not found out, the analysis of models of resilient rotary curvature of hexagon selenium crystals grate is conducted.

2D of hexagonal plasmonic necklaces for enhanced second harmonic generation

DEFF Research Database (Denmark)

Gómez-Tornero, Alejandro; Tserkezis, Christos; Mateos, Luis

2017-01-01

Hexagonal plasmonic necklaces of silver nanoparticles organized in 2D superlattices on functional ferroelectric templates are fabricated in large-scale spatial regions by using a surfactant-free photo-deposition process. The plasmonic necklaces support broad radiative plasmonic resonances allowing...

Diagonal form factors and hexagon form factors

International Nuclear Information System (INIS)

Jiang, Yunfeng; Petrovskii, Andrei

2016-01-01

We study the heavy-heavy-light (HHL) three-point functions in the planar N=4 super-Yang-Mills theory using the recently proposed hexagon bootstrap program http://arxiv.org/abs/1505.06745. We prove the conjecture of Bajnok, Janik and Wereszczynski http://dx.doi.org/10.1007/JHEP09(2014)050 on the polynomial L-dependence of HHL structure constant up to the leading finite-size corrections, where L is the length of the heavy operators. The proof is presented for a specific set-up but the method can be applied to more general situations.

Diagonal form factors and hexagon form factors

Energy Technology Data Exchange (ETDEWEB)

Jiang, Yunfeng [Institute for Theoretical Physics, ETH Zürich,Honggerberg, Zürich, 8093 (Switzerland); Petrovskii, Andrei [Institut de Physique Théorique, CEA, URA 2306 CNRS Saclay,Gif-sur-Yvette, F91191 (France)

2016-07-25

We study the heavy-heavy-light (HHL) three-point functions in the planar N=4 super-Yang-Mills theory using the recently proposed hexagon bootstrap program http://arxiv.org/abs/1505.06745. We prove the conjecture of Bajnok, Janik and Wereszczynski http://dx.doi.org/10.1007/JHEP09(2014)050 on the polynomial L-dependence of HHL structure constant up to the leading finite-size corrections, where L is the length of the heavy operators. The proof is presented for a specific set-up but the method can be applied to more general situations.

Energetics of a hexagonal-lamellar-hexagonal-phase transition sequence in dioleoylphosphatidylethanolamine membranes

International Nuclear Information System (INIS)

Gawrisch, K.; Parsegian, V.A.; Hajduk, D.A.; Tate, M.W.; Gruner, S.M.; Fuller, N.L.; Rand, R.P.

1992-01-01

The phase diagram of DOPE/water dispersions was investigated by NMR and X-ray diffraction in the water concentration range from 2 to 20 water molecules per lipid and in the temperature range from -5 to +50C. At temperature above 22C, the dispersions form an inverse (H II ) phase at all water concentrations. Below 25C, an H II phase occurs at high water concentrations, an L α phase is formed at intermediate water concentrations, and finally the system switches back to an H II phase at low water concentrations. The enthalpy of the L α -H II -phase transition is +0.3 kcal/mol as measured by differential scanning calorimetry. Using 31 P and 2 H NMR and X-ray diffraction. The authors measured the trapped water volumes in H II and L α phases as a function of osmotic pressure. The change of the H II -phase free energy as a function of hydration was calculated by integrating the osmotic pressure vs trapped water volume curve. The phase diagram calculated on the basis of the known enthalpy of transition and the osmotic pressure vs water volume curves is in good agreement with the measured one. The H II -L α -H II double-phase transition at temperatures below 22C can be shown to be a consequence of (1) the greater degree of hydration of the H II phase in excess water and (2) the relative sensitivities with which the lamellar and hexagonal phases dehydrate with increasing osmotic pressure. These results demonstrate the usefulness of osmotic stress measurements to understand lipid-phase diagrams

Influence of boron vacancies on phase stability, bonding and structure of MB2 (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB2 type structure

International Nuclear Information System (INIS)

Dahlqvist, Martin; Rosen, Johanna; Jansson, Ulf

2015-01-01

Transition metal diborides in hexagonal AlB 2 type structure typically form stable MB 2 phases for group IV elements (M  =  Ti, Zr, Hf). For group V (M  =  V, Nb, Ta) and group VI (M  =  Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB 2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB 2 and its influence on the phase stability and the structure for TiB 2 , ZrB 2 , HfB 2 , VB 2 , NbB 2 , TaB 2 , CrB 2 , MoB 2 , and WB 2 using first-principles calculations. Selected phases are also analyzed with respect to electronic and bonding properties. We identify trends showing that MB 2 with M from group V and IV are stabilized when introducing B-vacancies, consistent with a decrease in the number of states at the Fermi level and by strengthening of the B–M interaction. The stabilization upon vacancy formation also increases when going from M in period 4 to period 6. For TiB 2 , ZrB 2 , and HfB 2 , introduction of B-vacancies have a destabilizing effect due to occupation of B–B antibonding orbitals close to the Fermi level and an increase in states at the Fermi level. (paper)

Defect mediated van der Waals epitaxy of hexagonal boron nitride on graphene

Science.gov (United States)

Heilmann, M.; Bashouti, M.; Riechert, H.; Lopes, J. M. J.

2018-04-01

Van der Waals heterostructures comprising of hexagonal boron nitride and graphene are promising building blocks for novel two-dimensional devices such as atomically thin transistors or capacitors. However, demonstrators of those devices have been so far mostly fabricated by mechanical assembly, a non-scalable and time-consuming method, where transfer processes can contaminate the surfaces. Here, we investigate a direct growth process for the fabrication of insulating hexagonal boron nitride on high quality epitaxial graphene using plasma assisted molecular beam epitaxy. Samples were grown at varying temperatures and times and studied using atomic force microscopy, revealing a growth process limited by desorption at high temperatures. Nucleation was mostly commencing from morphological defects in epitaxial graphene, such as step edges or wrinkles. Raman spectroscopy combined with x-ray photoelectron measurements confirm the formation of hexagonal boron nitride and prove the resilience of graphene against the nitrogen plasma used during the growth process. The electrical properties and defects in the heterostructures were studied with high lateral resolution by tunneling current and Kelvin probe force measurements. This correlated approach revealed a nucleation apart from morphological defects in epitaxial graphene, which is mediated by point defects. The presented results help understanding the nucleation and growth behavior during van der Waals epitaxy of 2D materials, and point out a route for a scalable production of van der Waals heterostructures.

Solution of two-dimensional diffusion equation for hexagonal cells by the finite Fourier transformation

International Nuclear Information System (INIS)

Kobayashi, Keisuke

1975-01-01

A method of solution is presented for a monoenergetic diffusion equation in two-dimensional hexagonal cells by a finite Fourier transformation. Up to the present, the solution by the finite Fourier transformation has been developed for x-y, r-z and x-y-z geometries, and the flux and current at the boundary are obtained in terms of Fourier series. It is shown here that the method can be applied to hexagonal cells and the expansion of boundary values in a Legendre polynomials gives numerically a higher accuracy than is obtained by a Fourier series. (orig.) [de

Structural elucidation and magnetic behavior evaluation of rare earth (La, Nd, Gd, Tb, Dy) doped BaCoNi-X hexagonal nano-sized ferrites

Energy Technology Data Exchange (ETDEWEB)

Majeed, Abdul, E-mail: abdulmajeed2276@gmail.com [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Khan, Muhammad Azhar, E-mail: azhar.khan@iub.edu.pk [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Raheem, Faseeh ur; Hussain, Altaf; Iqbal, F. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Murtaza, Ghulam [Centre for Advanced Studies in Physics, Government College University, Lahore 54000 (Pakistan); Akhtar, Majid Niaz [Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 (Pakistan); Shakir, Imran [Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, Riyadh 11421 (Saudi Arabia); Warsi, Muhammad Farooq [Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan)

2016-06-15

Rare-earth (RE=La{sup 3+}, Nd{sup 3+}, Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}) doped Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route, which is a fast chemistry route for obtaining nano-sized ferrite powders. These nanomaterials were investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), as well as vibrating sample magnetometer (VSM). The XRD analysis exhibited that all the samples crystallized into single X-type hexagonal phase. The crystalline size calculated by Scherrer's formula was found in the range 7–19 nm. The variations in lattice parameters elucidated the incorporation of rare-earth cations in these nanomaterials. FTIR absorption spectra of these X-type ferrites were investigated in the wave number range 500–2400 cm{sup −1.} Each spectrum exhibited absorption bands in the low wave number range, thereby confirming the X-type hexagonal structure. The enhancement in the coercivity was observed with the doping of rare-earth cations. The saturation magnetization was lowered owing to the redistribution of rare-earth cations on the octahedral site (3b{sub VI}). The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Graphical abstract: Nano-sized rare-earth (RE=La{sup 3+}, Nd{sup 3+}, Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}) doped Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route and the crystallite size was found in the range 7–19 nm. The enhancement in the coercivity was observed with the doping of rare-earth cations. The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Highlights: • Micro-emulsion route was used to synthesize Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} ferrites. • The crystallite size was found

First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

International Nuclear Information System (INIS)

Zhukovskii, Yuri F; Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V

2011-01-01

The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO 2 NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n 1 ,n 1 )-(n 2 ,n 2 ) or (n 1 ,0)-(n 2 ,0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n 1 and n 2 of the constituent single-walled (SW) nanotubes have been successively varied.

Aluminium stabilized Nb$-3$/Sn superconductors

International Nuclear Information System (INIS)

Thoener, M.; Krauth, H.; Rudolph, J.; Szulczyk, A.

1988-01-01

Composite superconductors made of reacted Nb 3 Sn stabilized with high purity Al were produced. Two methods were tested. The first involved soft soldering a Cu clad aluminum tape to the Nb 3 Sn conductor. In the second method the conductor, cable or monolith, was coextruded with the aluminum. Results obtained from using both methods indicated that mechanically reinforcing materials can be easily introduced into superconductors. Tests were conducted to determine magnetoresistance, electric contact resistance, yield strength, Young modulus, critical current, and other properties of the composites. Strengthening with Duratherm during coextrusion was also evaluated

RTk/SN Solutions of the Two-Dimensional Multigroup Transport Equations in Hexagonal Geometry

International Nuclear Information System (INIS)

Valle, Edmundo del; Mund, Ernest H.

2004-01-01

This paper describes an extension to the hexagonal geometry of some weakly discontinuous nodal finite element schemes developed by Hennart and del Valle for the two-dimensional discrete ordinates transport equation in quadrangular geometry. The extension is carried out in a way similar to the extension to the hexagonal geometry of nodal element schemes for the diffusion equation using a composite mapping technique suggested by Hennart, Mund, and del Valle. The combination of the weakly discontinuous nodal transport scheme and the composite mapping is new and is detailed in the main section of the paper. The algorithm efficiency is shown numerically through some benchmark calculations on classical problems widely referred to in the literature

Evaluation of the hexagonal and spherical model of vocational interests in the young people in Serbia and Bulgaria

Directory of Open Access Journals (Sweden)

Hedrih Vladimir

2016-01-01

Full Text Available The aim of this study was to validate Holland’s hexagonal and Tracey’s spherical model of vocational interests in young adults in Serbia and Bulgaria. To this end, 1250 participants, 560 from Serbia and 690 from Bulgaria, filled in Serbian and Bulgarian versions of the Personal Globe Inventory (PGI, Tracey, 2002. Hubert and Arabie’s randomization test of hypothetical orders, multidimensional scaling with fixed coordinates, Myors test and exploratory factor analysis were used. The results showed that the hexagonal and spherical models well explained the structure of vocational interests in both samples. The level of fit of the hexagonal model to the data obtained by using the PGI was generally higher than those established in the studies that used other Holland-based instruments. Furthermore, the levels of fit of both hexagonal and spherical model were in the same range like those obtained in previous studies in other countries. The results also pointed out a remarkable similarity in the structure of vocational interests in the Bulgarian and Serbian samples. [Projekat Ministarstva nauke Republike Srbije, br. 179002

Caspase-3 cleavage of GGA3 stabilizes BACE: implications for Alzheimer's disease.

Science.gov (United States)

Vassar, Robert

2007-06-07

BACE initiates the production of beta-amyloid (Abeta), the likely cause of Alzheimer's disease (AD). In this issue of Neuron, Tesco et al. show that during apoptosis caspase-3 cleaves the adaptor protein GGA3, which is required for BACE lysosomal degradation, consequently stabilizing BACE and elevating Abeta generation.

Structural domain walls in polar hexagonal manganites

Science.gov (United States)

Kumagai, Yu

2014-03-01

The domain structure in the multiferroic hexagonal manganites is currently intensely investigated, motivated by the observation of intriguing sixfold topological defects at their meeting points [Choi, T. et al,. Nature Mater. 9, 253 (2010).] and nanoscale electrical conductivity at the domain walls [Wu, W. et al., Phys. Rev. Lett. 108, 077203 (2012).; Meier, D. et al., Nature Mater. 11, 284 (2012).], as well as reports of coupling between ferroelectricity, magnetism and structural antiphase domains [Geng, Y. et al., Nano Lett. 12, 6055 (2012).]. The detailed structure of the domain walls, as well as the origin of such couplings, however, was previously not fully understood. In the present study, we have used first-principles density functional theory to calculate the structure and properties of the low-energy structural domain walls in the hexagonal manganites [Kumagai, Y. and Spaldin, N. A., Nature Commun. 4, 1540 (2013).]. We find that the lowest energy domain walls are atomically sharp, with {210}orientation, explaining the orientation of recently observed stripe domains and suggesting their topological protection [Chae, S. C. et al., Phys. Rev. Lett. 108, 167603 (2012).]. We also explain why ferroelectric domain walls are always simultaneously antiphase walls, propose a mechanism for ferroelectric switching through domain-wall motion, and suggest an atomistic structure for the cores of the sixfold topological defects. This work was supported by ETH Zurich, the European Research Council FP7 Advanced Grants program me (grant number 291151), the JSPS Postdoctoral Fellowships for Research Abroad, and the MEXT Elements Strategy Initiative to Form Core Research Center TIES.

Vortex solitons at the interface separating square and hexagonal lattices

Energy Technology Data Exchange (ETDEWEB)

Jović Savić, Dragana, E-mail: jovic@ipb.ac.rs; Piper, Aleksandra; Žikić, Radomir; Timotijević, Dejan

2015-06-19

Vortex solitons at the interface separating two different photonic lattices – square and hexagonal – are demonstrated numerically. We consider the conditions for the existence of discrete vortex states at such interfaces and develop a concise picture of different scenarios of the vortex solutions behavior. Various vortices with different size and topological charges are considered, as well as various lattice interfaces. A novel type of discrete vortex surface solitons in a form of five-lobe solution is observed. Besides stable three-lobe and six-lobe discrete surface modes propagating for long distances, we observe various oscillatory vortex surface solitons, as well as dynamical instabilities of different kinds of solutions and study their angular momentum. Dynamical instabilities occur for higher values of the propagation constant, or at higher beam powers. - Highlights: • We demonstrate vortex solitons at the square–hexagonal photonic lattice interface. • A novel type of five-lobe surface vortex solitons is observed. • Different phase structures of surface solutions are studied. • Orbital angular momentum transfer of such solutions is investigated.

Phonon deformation potentials of hexagonal GaN studied by biaxial stress modulation

Directory of Open Access Journals (Sweden)

Jun-Yong Lu

2011-09-01

Full Text Available In this work, a biaxial stress modulation method, combining the microfabrication technique, finite element analysis and a weighted averaging process, was developed to study piezospectroscopic behavior of hexagonal GaN films, epitaxially grown by metalorganic chemical vapor deposition on c-sapphire and Si (111 substrates. Adjusting the size of patterned islands, various biaxial stress states could be obtained at the island centers, leading to abundant stress-Raman shift data. With the proposed stress modulation method, the Raman biaxial stress coefficients of E2H and A1 (LO phonons of GaN were determined to be 3.43 cm-1/GPa and 2.34 cm-1/GPa, respectively.

Hexagonal nanorods of tungsten trioxide: Synthesis, structure, electrochemical properties and activity as supporting material in electrocatalysis

Energy Technology Data Exchange (ETDEWEB)

Salmaoui, Samiha; Sediri, Faouzi; Gharbi, Neji [Laboratoire de Chimie de la Matiere Condensee, Institut Preparatoire aux Etudes d' Ingenieurs, Universite de Tunis (Tunisia); Perruchot, Christian; Aeiyach, Salah [Interfaces, Traitements, Organisation et DYnamique des Systemes (ITODYS), UMR 7086, Universite Paris Diderot Paris 7, 15, rue Jean de Baif, 75205 Paris Cedex 13 (France); Rutkowska, Iwona A.; Kulesza, Pawel J. [Department of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw (Poland); Jouini, Mohamed, E-mail: jouini@univ-paris-diderot.fr [Interfaces, Traitements, Organisation et DYnamique des Systemes (ITODYS), UMR 7086, Universite Paris Diderot Paris 7, 15, rue Jean de Baif, 75205 Paris Cedex 13 (France)

2011-07-15

Tungsten trioxide, unhydrated with hexagonal structure (h-WO{sub 3}), has been prepared by hydrothermal method at a temperature of 180 {sup o}C in acidified sodium tungstate solution. Thus prepared h-WO{sub 3} has been characterized by X-ray diffraction (XRD) method and using electrochemical techniques. The morphology has been examined by scanning and transmission electron microscopies (SEM and TEM) and it is consistent with existence of nanorods of 50-70 nm diameter and up to 5 {mu}m length. Cyclic voltammetric characterization of thin films of h-WO{sub 3} nanorods has revealed reversible redox behaviour with charge-discharge cycling corresponding to the reversible lithium intercalation/deintercalation into the crystal lattice of the h-WO{sub 3} nanorods. In propylene carbonate containing LiClO{sub 4}, two successive redox processes of hexagonal WO{sub 3} nanorods are observed at the scan rate of 50 mV/s. Such behaviour shall be attributed to the presence of at least two W atoms of different surroundings in the lattice structure of h-WO{sub 3} nanorods. On the other hand, in aqueous LiClO{sub 4} solution, only one redox process is observed at the scan rate of 10 mV/s. The above observations can be explained in terms of differences in the diffusion of ions inside two types of channel cavities existing in the structure of the h-WO{sub 3} nanorods. Moreover, the material can be applied as active support for the catalytic bi-metallic Pt-Ru nanoparticles during electrooxidation of ethanol in acid medium (0.5 mol dm{sup -3} H{sub 2}SO{sub 4}).

A Stabilized Demethoxyviridin Derivative Inhibits PI3 kinase

Science.gov (United States)

Yuan, Hushan; Pupo, Monica T.; Blois, Joe; Smith, Adam; Weissleder, Ralph; Clardy, Jon; Josephson, Lee

2009-01-01

The viridins like demethoxyviridin (Dmv) and wortmannin (Wm) are nanomolar inhibitors of the PI3 kinases, a family of enzymes that play key roles in a host of regulatory processes. Central to the use of these compounds to investigate the role of PI3 kinase in biological systems, or as scaffolds for drug development, are the interrelated issues of stability, chemical reactivity, and bioactivity as inhibitors of PI3 kinase. We found that Dmv was an even more potent inhibitor of PI3 kinase than Wm. However, Dmv was notably less stable than Wm in PBS, with a half-life of 26 min vs Wm’s half-life of 3470 min. Dmv, like Wm, disappeared in culture media with a half-life of less than 1 min. To overcome Dmv’s instability, it was esterified at the C1 position, and then reacted with glycine at the C20 position. The resulting Dmv derivative, termed SA-DmvC20-Gly had a half-life of 218 min in PBS and 64 min in culture media. SA-DmvC20-Gly underwent an exchange reaction at the C20 position with N-acetyl lysine in a manner similar to a WmC20 derivative, WmC20-Proline. SA-DmvC20-Gly inhibited PI3 kinase with an IC50 of 44 nM, compared to Wm’s IC50 of 12 nM. These results indicate that the stability of Dmv can be manipulated by reactions at the C1 and C20 positions, while substantially maintaining its ability to inhibit PI3 kinase. Our results indicate it may be possible to obtain stabilized Dmv derivatives for use as PI3 kinase inhibitors in biological systems. PMID:19523825

High figure of merit ultra-compact 3-channel parallel-connected photonic crystal mini-hexagonal-H1 defect microcavity sensor array

Science.gov (United States)

Wang, Chunhong; Sun, Fujun; Fu, Zhongyuan; Ding, Zhaoxiang; Wang, Chao; Zhou, Jian; Wang, Jiawen; Tian, Huiping

2017-08-01

In this paper, a photonic crystal (PhC) butt-coupled mini-hexagonal-H1 defect (MHHD) microcavity sensor is proposed. The MHHD microcavity is designed by introducing six mini-holes into the initial H1 defect region. Further, based on a well-designed 1 ×3 PhC Beam Splitter and three optimal MHHD microcavity sensors with different lattice constants (a), a 3-channel parallel-connected PhC sensor array on monolithic silicon on insulator (SOI) is proposed. Finite-difference time-domain (FDTD) simulations method is performed to demonstrate the high performance of our structures. As statistics show, the quality factor (Q) of our optimal MHHD microcavity attains higher than 7×104, while the sensitivity (S) reaches up to 233 nm/RIU(RIU = refractive index unit). Thus, the figure of merit (FOM) >104 of the sensor is obtained, which is enhanced by two orders of magnitude compared to the previous butt-coupled sensors [1-4]. As for the 3-channel parallel-connected PhC MHHD microcavity sensor array, the FOMs of three independent MHHD microcavity sensors are 8071, 8250 and 8250, respectively. In addition, the total footprint of the proposed 3-channel parallel-connected PhC sensor array is ultra-compactness of 12.5 μm ×31 μm (width × length). Therefore, the proposed high FOM sensor array is an ideal platform for realizing ultra-compact highly parallel refractive index (RI) sensing.

Enhancement of the chemical stability in confined δ-Bi2O3

DEFF Research Database (Denmark)

Sanna, Simone; Esposito, Vincenzo; Andreasen, Jens Wenzel

2015-01-01

Bismuth-oxide-based materials are the building blocks for modern ferroelectrics1, multiferroics2, gas sensors3, light photocatalysts4 and fuel cells5,6. Although the cubic fluorite δ-phase of bismuth oxide (δ-Bi2O3) exhibits the highest conductivity of known solid-state oxygen ion conductors5, its...... instability prevents use at low temperature7–10. Here we demonstrate the possibility of stabilizing δ-Bi2O3 using highly coherent interfaces of alternating layers of Er2O3-stabilized δ-Bi2O3 and Gd2O3-doped CeO2. Remarkably, an exceptionally high chemical stability in reducing conditions and redox cycles...

Investigation of optical, electrical and magnetic properties of hexagonal NiTiO3 nanoparticles prepared via ultrasonic dispersion techniques for high power applications

Science.gov (United States)

Karmakar, Subrata; Manna, Ashis Kumar; Varma, Shikha; Behera, Dhrubananda

2018-05-01

Nickel titanate (NiTiO3) nanoparticles were synthesized by ultrasonic dispersion techniques using ethylene glycol monoetheline ether as a solvent. The x-ray diffraction (XRD), Raman, transmission electron micrographs (TEM) exhibit pure phase formation, fine hexagonal nanostructure, agglomerated and inhomogeneous grain growth in nm range (26.5 nm) of as-prepared NiTiO3 nanoparticles. Raman studies on NiTiO3 nanoparticles exposed almost all the active vibrational modes (5Ag + 5Eg) of its crystalline structure. A wide optical band gap (3.02 eV) was observed from UV-DRS spectra which arises from the hybridized Ni- 3d and O- 2p orbitals to the Ti -3d orbitals. The characteristics vibration bands of M-O (Ni–O, and Ti–O) were also analyzed using Fourier Transform Infrared spectrum. The antiferromagnetic (AFM) properties were examined from M-H loop with coercive field 75.02 ± 0.05 Oe and saturation magnetization 0.418 ± 0.05 emu gm‑1. respectively. The dielectrics constant and loss decays with high frequency evaluation and Maxwell–Wagner type of polarization were responsible for its dielectric behavior. The total conductivity was explained using NNH and VRH hopping relaxation model and dc activation energy (0.81 eV) were calculated from Arrhenius plot.

Mixed dual finite element methods for the numerical treatment of the diffusion equation in hexagonal geometry

International Nuclear Information System (INIS)

Schneider, D.

2001-01-01

The nodal method Minos has been developed to offer a powerful method for the calculation of nuclear reactor cores in rectangular geometry. This method solves the mixed dual form of the diffusion equation and, also of the simplified P N approximation. The discretization is based on Raviart-Thomas' mixed dual finite elements and the iterative algorithm is an alternating direction method, which uses the current as unknown. The subject of this work is to adapt this method to hexagonal geometry. The guiding idea is to construct and test different methods based on the division of a hexagon into trapeze or rhombi with appropriate mapping of these quadrilaterals onto squares in order to take into advantage what is already available in the Minos solver. The document begins with a review of the neutron diffusion equation. Then we discuss its mixed dual variational formulation from a functional as well as from a numerical point of view. We study conformal and bilinear mappings for the two possible meshing of the hexagon. Thus, four different methods are proposed and are completely described in this work. Because of theoretical and numerical difficulties, a particular treatment has been necessary for methods based on the conformal mapping. Finally, numerical results are presented for a hexagonal benchmark to validate and compare the four methods with respect to pre-defined criteria. (authors)

The preparation of high-adsorption, spherical, hexagonal boron nitride by template method

Energy Technology Data Exchange (ETDEWEB)

Zhang, Ning, E-mail: zhangning5832@163.com; Liu, Huan; Kan, Hongmin; Wang, Xiaoyang; Long, Haibo; Zhou, Yonghui

2014-11-15

Highlights: • The high-adsorption, spherical, hexagonal boron nitride powders were prepared. • The influence mechanism of template content on the micro-morphology and adsorption was explored. • At appropriate synthesis temperature, higher adsorption mesoporous spheres h-BN began to form. - Abstract: This research used low-cost boric acid and borax as a source of boron, urea as a nitrogen source, dodecyl-trimethyl ammonium chloride (DTAC) as a template, and thus prepared different micro-morphology hexagonal boron nitride powders under a flowing ammonia atmosphere at different nitriding temperatures. The effects of the template content and nitriding temperature on the micro-morphology of hexagonal boron nitride were studied and the formation mechanism analysed. The influences of the template content and nitriding temperature on adsorption performance were also explored. The results showed that at a nitriding temperature of 675 °C, the micro-morphologies of h-BN powder were orderly, inhomogeneous spherical, uniform spherical, beam, and pie-like with increasing template content. The micro-morphology was inhomogeneous spherical at a DTAC dose of 7.5%. The micro-morphology was uniform spherical at a DTAC dose of 10%. At a DTAC dose of 12%, the micro-morphology was a mixture of beam and pie-like shapes. At a certain template content (DTAC at 10%) and at lower nitriding temperatures (625 °C and 650 °C), spherical shell structures with surface subsidence began to form. The porous spheres would appear at a nitriding temperature of 675 °C, and the ball diameter thus formed was approximately 500–600 nm. The ball diameter was about 600–700 nm when the nitriding temperature was 700 °C. At a nitriding temperature of 725 °C, the ball diameter was between 800 and 1000 nm and sintering necking started to form. When the relative pressure was higher, previously closed pores opened and connected with the outside world: the adsorption then increased significantly. The

Energy Band Gap Dependence of Valley Polarization of the Hexagonal Lattice

Science.gov (United States)

Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

2018-02-01

The origin of valley polarization of the hexagonal lattice is analytically discussed by tight binding method as a function of energy band gap. When the energy gap decreases to zero, the intensity of optical absorption becomes sharp as a function of k near the K (or K') point in the hexagonal Brillouin zone, while the peak intensity at the K (or K') point keeps constant with decreasing the energy gap. When the dipole vector as a function of k can have both real and imaginary parts that are perpendicular to each other in the k space, the valley polarization occurs. When the dipole vector has only real values by selecting a proper phase of wave functions, the valley polarization does not occur. The degree of the valley polarization may show a discrete change that can be relaxed to a continuous change of the degree of valley polarization when we consider the life time of photo-excited carrier.

First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

Energy Technology Data Exchange (ETDEWEB)

Zhukovskii, Yuri F [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia); Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V, E-mail: quantzh@latnet.lv [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)

2011-06-23

The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO{sub 2} NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n{sub 1},n{sub 1})-(n{sub 2},n{sub 2}) or (n{sub 1},0)-(n{sub 2},0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n{sub 1} and n{sub 2} of the constituent single-walled (SW) nanotubes have been successively varied.

The structure and electronic properties of hexagonal Fe{sub 2}Si

Energy Technology Data Exchange (ETDEWEB)

Tang, Chi Pui; Tam, Kuan Vai; Zhang, Xiaoping, E-mail: xpzhang@must.edu.mo [Lunar and Planetary Science Laboratory, Macau University of Science and Technology, Macau (Macao); Xiong, Shi Jie [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Cao, Jie [College of Science, Hohai University, Nanjing 211171 (China)

2016-06-15

On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of generalized gradient approximation, metallic and semiconducting behaviors are observed with a direct and nearly 0 eV band gap in various spin channels. The densities of states in the vicinity of the Fermi level is mainly contributed from the d-electrons of Fe. We calculate the reflection spectrum of Fe{sub 2}Si, which has minima at 275 nm and 3300 nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe{sub 2}Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.

The extended family of hexagonal molybdenum oxide

Energy Technology Data Exchange (ETDEWEB)

Hartl, Monika [Los Alamos National Laboratory; Daemen, Luke [Los Alamos National Laboratory; Lunk, J H [NON LANL; Hartl, H [NON LANL; Frisk, A T [NON LANL; Shendervich, I [NON LANL; Mauder, D [NON LANL; Feist, M [NON LANL; Eckelt, R [NON LANL

2009-01-01

Over the last 40 years, a large number of isostructural compounds in the system MoO{sub 3}-NH{sub 3}-H{sub 2}O have been published. The reported molecular formulae of 'hexagonal molybdenum oxide' (HEMO) varied from MoO{sub 3}, MoO{sub 3} {center_dot} 0.33NH{sub 3}, MoO{sub 3} {center_dot} nH{sub 2}O (0.09 {le} n {le} 0.69) to MoO{sub 3} {center_dot} mNH{sub 3} {center_dot} nH{sub 2}O (0.09 {le} m {le} 0.20; 0.18 {le} n {le} 0.60). Samples, prepared by the acidification route, were investigated using thermal analysis coupled on-line to a mass spectrometer for evolved gas analysis; X-ray powder diffraction; Fourier Transform Infrared, Raman and Magic-Angle-Spinning {sup 1}H-NMR spectroscopy; Incoherent Inelastic Neutron Scattering. The X-ray study of a selected monocrystal confirmed the presence of the well-known framework of edge-sharing MoO{sub 6} octahedra: Space group P6{sub 3}/m, a = 10.527(1), c =3.7245(7) {angstrom}, {gamma} = 120{sup o}. The structure of the synthesized samples can best be described by the structural formula (NH{sub 4})[Mo{sub x}{open_square}{sub 1/2+p/2}(O{sub 3x + 1/2-p/2})(OH){sub p}] {center_dot} yH{sub 2}O (x 5.9-7.1; p {approx} 0.1; y = 1.2-2.6), which is consistent with the existence of one vacancy for 12-15 molybdenum sites. The 'chimie douce' reaction of MoO{sub 3} {center_dot} 0.155NH{sub 3} {center_dot} 0.440H{sub 2}O with a 1:1 mixture of NO/NO{sub 2} at 100 C resulted in the synthesis of MoO{sub 3} {center_dot} 0.539H{sub 2}O. Tailored nano-sized molybdenum powders can be produced using HEMO as precursor.

First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

Energy Technology Data Exchange (ETDEWEB)

Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

2012-07-15

In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

On 3-Dimensional Stability of Reshaping Breakwaters

DEFF Research Database (Denmark)

Burcharth, Hans F.; Frigaard, Peter

1989-01-01

The paper deals with the 3-dimensional stability of the type of rubble mound breakwaters where reshaping of the mound due to wave action is foreseen in the design. Such breakwaters are commonly named sacrificial types and berm types. The latter is due to the relatively large volume of armour stones...

Experimental and theoretical study of CO adsorption on the surface of single phase hexagonally plate ZnO

Energy Technology Data Exchange (ETDEWEB)

Akbari, Amin; Firooz, Azam Anaraki [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Beheshtian, Javad, E-mail: j.beheshtian@srttu.edu [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Khodadadi, Abbas Ali [Oil and Gas Processing Center of Excellence, School of Chemical Engineering, University of Tehran, 11155-4563 Tehran (Iran, Islamic Republic of)

2014-10-01

Highlights: • Hexagonally plate ZnO microstructure was synthesized by a simple hydrothermal method. • HRTEM images indicated a single crystal with a [0 0 1] direction growth. • DFT calculations were performed to reveal structure and electronic properties of ZnO. • The CO sensor response was close to obtained theoretical results. - Abstract: A simple low temperature hydrothermal method has been investigated for synthesis of single phase hexagonally plate ZnO microstructure. The synthesized ZnO was characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) photoluminescence spectrum (PL) and ultraviolet and visible absorption spectroscopy (UV–vis) to investigate the surface morphology, crystallographic phase, optical properties and used as a sensor for detection of CO gas molecules. It was observed that the ZnO microstructures were uniform size, single phase and symmetrical, with a hexagonal shape and height of ∼250 nm. The optical band gap value of this sample was calculated to be about 3.22 eV, which show a red shift with theoretical method. High-resolution TEM images indicate that all the microstructures are single crystals with a [0 0 1] direction growth. We studied the gas response of this sample to 500 ppm CO over a temperature range of 200–400 °C and compared with theoretical results. Density functional theory (DFT) calculations were employed to investigate the structure and electronic properties of ZnO with simulating the adsorption process of CO gas on the ZnO (1 0 1) surface. The theoretical results were in good agreement with experimental results.

Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices

OpenAIRE

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

2012-01-01

“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 r...

Quasi-hexagonal vortex-pinning lattice using anodized aluminum oxide nanotemplates

DEFF Research Database (Denmark)

Hallet, X.; Mátéfi-Tempfli, M.; Michotte, S.

2009-01-01

The bottom barrier layer of well-ordered nanoporous alumina membranes reveals a previously unexploited nanostructured template surface consisting of a triangular lattice of hemispherical nanoscale bumps. Quasi-hexagonal vortex-pinning lattice arrays are created in superconducting Nb films deposited...... onto this template (see image). Matching effects are preserved at higher magnetic fields and lower temperatures when compared to holes on the top face....

Shear induced hexagonal ordering observed in an ionic viscoelastic fluid in flow past a surface

International Nuclear Information System (INIS)

Hamilton, W.A.; Butler, P.D.; Baker, S.M.; Smith, G.S.; Hayter, J.B.; Magid, L.J.; Pynn, R.

1994-01-01

We present the first clear evidence of a shear induced hexagonal phase in a polyionic fluid in flow past a plane quartz surface. The dilute surfactant solution studied is viscoelastic due to the formation and entanglement of highly extended charged threadlike micelles many thousands of A long, which are known to align along the flow direction under shear. Small-angle neutron diffraction data show that in the high shear region within a few tens of microns of the surface these micelles not only align, but form a remarkably well ordered hexagonal array separated by 370 A, 8 times their 46 A diameter

Dendrimer ligands-capped CH3NH3PbBr3 perovskite nanocrystals with delayed halide exchange and record stability against both moisture and water

Science.gov (United States)

Xu, Yiren; Xu, Shuhong; Shao, Haibao; Jiang, Han; Cui, Yiping; Wang, Chunlei

2018-06-01

CH3NH3PbBr3 perovskite nanocrystals (NCs) suffer from poor stability because of their high sensitivity to environmental moisture and water. To solve this problem, previous works mainly focus on embedding perovskite NCs into water-resistant matrix to form large composites (size of microns or larger). As an alternative solution without serious changing of NC size, enhancing the stability of perovskite NCs themselves by ligand engineering is rarely reported. In this work, we used hyperbranched polyamidoamine (PAMAM) dendrimers with two different generations (G0 and G4) to synthesize CH3NH3PbBr3 perovskite NCs with high photoluminescence (PL) quantum yields (QY) above 70% and a new record stability. A novel dendrimers generation-dependent stability of perovskite NCs was observed. The water-resistance time is 18 h (27 h) for perovskite NCs capped by G0 (G4) generation of PAMAM, which is 7 times (11 times) longer than that of traditional oleic acid-capped NCs. Similar PAMAM generation-related stability is also observed in moisture-resistance tests. The stability time against moisture is 500 h (800 h) for G0 (G4) generation of PAMAM-capped perovskite NCs, which is a new record stability time against moisture for CH3NH3PbBr3 perovskite NCs. In addition, our results also indicate that PAMAM ligands outside perovskite NCs can dramatically slow down the speed of halide exchange. Even for the mixture of perovskite NCs with two different halide composition, the original luminescence properties of PAMAM-capped perovskite NCs can retain after mixing. In view of slow halide exchange speed, excellent water and moisture stability, PAMAM dendrimers-capped perovskite NCs and their mixture are available as color conversion single layer in fabrication of light-emitting diodes (LED).

Dendrimer ligands-capped CH3NH3PbBr3 perovskite nanocrystals with delayed halide exchange and record stability against both moisture and water.

Science.gov (United States)

Xu, Yiren; Xu, Shuhong; Shao, Haibao; Jiang, Han; Cui, Yiping; Wang, Chunlei

2018-06-08

CH 3 NH 3 PbBr 3 perovskite nanocrystals (NCs) suffer from poor stability because of their high sensitivity to environmental moisture and water. To solve this problem, previous works mainly focus on embedding perovskite NCs into water-resistant matrix to form large composites (size of microns or larger). As an alternative solution without serious changing of NC size, enhancing the stability of perovskite NCs themselves by ligand engineering is rarely reported. In this work, we used hyperbranched polyamidoamine (PAMAM) dendrimers with two different generations (G0 and G4) to synthesize CH 3 NH 3 PbBr 3 perovskite NCs with high photoluminescence (PL) quantum yields (QY) above 70% and a new record stability. A novel dendrimers generation-dependent stability of perovskite NCs was observed. The water-resistance time is 18 h (27 h) for perovskite NCs capped by G0 (G4) generation of PAMAM, which is 7 times (11 times) longer than that of traditional oleic acid-capped NCs. Similar PAMAM generation-related stability is also observed in moisture-resistance tests. The stability time against moisture is 500 h (800 h) for G0 (G4) generation of PAMAM-capped perovskite NCs, which is a new record stability time against moisture for CH 3 NH 3 PbBr 3 perovskite NCs. In addition, our results also indicate that PAMAM ligands outside perovskite NCs can dramatically slow down the speed of halide exchange. Even for the mixture of perovskite NCs with two different halide composition, the original luminescence properties of PAMAM-capped perovskite NCs can retain after mixing. In view of slow halide exchange speed, excellent water and moisture stability, PAMAM dendrimers-capped perovskite NCs and their mixture are available as color conversion single layer in fabrication of light-emitting diodes (LED).

Inter-layer potential for hexagonal boron nitride

Science.gov (United States)

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.

Inter-layer potential for hexagonal boron nitride

Energy Technology Data Exchange (ETDEWEB)

Leven, Itai; Hod, Oded, E-mail: odedhod@tau.ac.il [Department of Chemical Physics, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 69978 (Israel); Azuri, Ido; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)

2014-03-14

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.

Inter-layer potential for hexagonal boron nitride

International Nuclear Information System (INIS)

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

2014-01-01

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

Stability enhancement of P3HT:PCBM polymer solar cells using thermally evaporated MoO3 anode buffer layer

Science.gov (United States)

Ameen, M. Yoosuf; Shamjid, P.; Abhijith, T.; Radhakrishnan, Thulasi; Reddy, V. S.

2018-02-01

Polymer solar cells have been fabricated with thermally evaporated MoO3 as anode buffer layer (ABL). The stability of MoO3 and PEDOT:PSS based devices was examined under different test conditions. The MoO3 based device exhibited a slightly better efficiency and significantly higher stability compared to PEDOT:PSS based device. At a relative humidity of 45% the unencapsulated PEDOT:PSS based device degraded completely within 96 h. On the other hand, MoO3 based device retained more than 60% of its initial efficiency after 96 h. The reason behind stability enhancement was investigated by measuring time-evolution of reflectance and hole-current. Experimental results revealed that the stability enhancement for MoO3 based device originates from the reduction in degradation of anode/active layer interface.

Synthesis and adsorption performance of Mg(OH)2 hexagonal nanosheet–graphene oxide composites

International Nuclear Information System (INIS)

Liu, Mengdi; Xu, Jing; Cheng, Bei; Ho, Wingkei; Yu, Jiaguo

2015-01-01

Graphical abstract: - Highlights: • Mg(OH) 2 hexagonal nanosheets with various mass of GO were prepared. • Mg(OH) 2 –GO composite showed enhanced adsorption capacity to congo red. • Zeta potential was used to explain preparation and adsorption mechanism. - Abstract: A series of Mg(OH) 2 hexagonal nanosheet–graphene oxide (GO) composites were synthesized through a simple hydrothermal method using magnesium nitrate and GO as precursors, sodium nitrate and sodium oxalate as additives, and sodium hydroxide and ammonia as precipitants. The as-prepared samples were characterized by X-ray diffraction, nitrogen adsorption–desorption isotherms, Raman spectroscopy, zeta potential analysis, and scanning electron microscopy (SEM). The adsorption affinity of the as-prepared samples toward congo red (CR) in water was analyzed and investigated. Results indicated that GO addition influenced the thickness, morphology, and adsorption performance of Mg(OH) 2 hexagonal nanosheets. As GO concentration increased, the thickness decreased. Especially at high GO concentration (1 wt%), Mg(OH) 2 hexagonal nanosheets changed into aggregated flower-like spheres. Addition of small amounts of GO also increased the adsorption capacity of Mg(OH) 2 . The equilibrium adsorption data of CR on the composite were further investigated by Langmuir and Freundlich models, indicating that the Langmuir model was much more suitable for the experimental data. The sample prepared with 0.5 wt% GO showed the highest adsorption capacity with 118 mg g −1 . The experimental data were then fitted using pseudo-second order kinetics, suggesting that pseudo-second order kinetics could well describe the adsorption of CR on composites. Adsorption thermodynamics analysis showed that the adsorption activation energy was 29.2 kJ mol −1 , suggesting that the adsorption of CR onto the samples was physical adsorption. Adsorption between the samples and CR was mainly due to the strong electrostatic attraction

Hexagon POPE: effective particles and tree level resummation

Energy Technology Data Exchange (ETDEWEB)

Córdova, Lucía [Perimeter Institute for Theoretical Physics,Waterloo, Ontario N2L 2Y5 (Canada); Department of Physics and Astronomy & Guelph-Waterloo Physics Institute,University of Waterloo,Waterloo, Ontario N2L 3G1 (Canada)

2017-01-12

We present the resummation of the full Pentagon Operator Product Expansion series of the hexagon Wilson loop in planar N=4 SYM at tree level. We do so by considering the one effective particle states formed by a fundamental flux tube excitation and an arbitrary number of the so called small fermions which are then integrated out. We derive the one effective particle measures at finite coupling. By evaluating these measures at tree level and summing over all one effective particle states we reproduce the full 6 point tree level amplitude.

Rapid growth of ZnO hexagonal prism crystals by direct microwave heating

Institute of Scientific and Technical Information of China (English)

ZHU Zhenqi; ZHOU Jian; LIU Guizhen; REN Zhiguo

2008-01-01

ZnO hexagonal prism crystals were synthesized from ZnO powders by microwave heating in a short time (within 20 min) without any metal catalyst or transport agent.Zinc oxide raw materials were made by evaporating from the high-temperature zone in an enclosure atmosphere and crystals were grown on the self-source substrate.The inherent asymmetry in microwave heating provides the temperature gradient for crystal growth.Substrate and temperature distribution in the oven show significant effects on the growth of the ZnO crystal.The morphologies demonstrate that these samples are pure hexagonal prism crystals with maximum 80 μm in diameter and 600 μm in length,which possess a well faceted end and side surface.X-ray diffraction (XRD) reveals that these samples are pure crystals.The photoluminescence (PL) exhibits strong ultraviolet emission at room temperature,indicating potential applications for short-wave light-emitting photonic devices.

Recovery of hexagonal Si-IV nanowires from extreme GPa pressure

Energy Technology Data Exchange (ETDEWEB)

Smith, Bennett E. [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Zhou, Xuezhe; Roder, Paden B. [Department of Materials Science and Engineering, University of Washington, Seattle, Washington 98195 (United States); Abramson, Evan H. [Department of Earth and Space Sciences, University of Washington, Seattle, Washington 98195 (United States); Pauzauskie, Peter J., E-mail: peterpz@uw.edu [Department of Materials Science and Engineering, University of Washington, Seattle, Washington 98195 (United States); Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

2016-05-14

We use Raman spectroscopy in tandem with transmission electron microscopy and density functional theory simulations to show that extreme (GPa) pressure converts the phase of silicon nanowires from cubic (Si-I) to hexagonal (Si-IV) while preserving the nanowire's cylindrical morphology. In situ Raman scattering of the longitudinal transverse optical (LTO) mode demonstrates the high-pressure Si-I to Si-II phase transition near 9 GPa. Raman signal of the LTO phonon shows a decrease in intensity in the range of 9–14 GPa. Then, at 17 GPa, it is no longer detectable, indicating a second phase change (Si-II to Si-V) in the 14–17 GPa range. Recovery of exotic phases in individual silicon nanowires from diamond anvil cell experiments reaching 17 GPa is also shown. Raman measurements indicate Si-IV as the dominant phase in pressurized nanowires after decompression. Transmission electron microscopy and electron diffraction confirm crystalline Si-IV domains in individual nanowires. Computational electromagnetic simulations suggest that heating from the Raman laser probe is negligible and that near-hydrostatic pressure is the primary driving force for the formation of hexagonal silicon nanowires.

Microstructure and Pinning Properties of Hexagonal Disc Shaped Single Crystalline MgB2

Energy Technology Data Exchange (ETDEWEB)

Patel, J. R.

2003-04-30

We synthesized hexagonal-disc-shaped MgB{sub 2} single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from X-ray micro-diffraction showed the crystal symmetry of MgB{sub 2}. A thorough crystallographic mapping within a single crystal showed that the edge and c-axis of hexagonal-disc shape exactly matched the (10-10) and the (0001) directions of the MgB{sub 2} phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis for these single crystals showed the existence of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.

Microstructure and pinning properties of hexagonal-disc shaped single crystalline MgB2

Science.gov (United States)

Jung, C. U.; Kim, J. Y.; Chowdhury, P.; Kim, Kijoon H.; Lee, Sung-Ik; Koh, D. S.; Tamura, N.; Caldwell, W. A.; Patel, J. R.

2002-11-01

We synthesized hexagonal-disc-shaped MgB2 single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from x-ray micro-diffraction showed the crystal symmetry of MgB2. A thorough crystallographic mapping within a single crystal showed that the edge and c axis of hexagonal-disc shape exactly matched the [101¯0] and the [0001] directions of the MgB2 phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis curve for these single crystals showed the existence of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.

Glycolthermal synthesis and characterization of hexagonal CdS round microparticles in flower-like clusters

International Nuclear Information System (INIS)

Phuruangrat, Anukorn; Ekthammathat, Nuengruethai; Thongtem, Titipun; Thongtem, Somchai

2011-01-01

Highlights: → CdS as one of II-VI semiconducting materials. → Lab-made Teflon-lined stainless steel autoclaves enable us to form hexagonal CdS. → By 100-200 deg. C processing, round microparticles in flower clusters were synthesized. → A promising material for multiple potential applications. - Abstract: Hexagonal CdS round microparticles in flower-like clusters were synthesized by glycolthermal reactions of CdCl 2 and thiourea as cadmium and sulphur sources in 1,2-propylene glycol (PG) at 100-200 deg. C for 10-30 h. Phase and morphology were detected using X-ray diffraction (XRD), and scanning and transmission electron microscopy (SEM, TEM). The products were pure phase of hexagonal wurtzite CdS. The quantitative elemental analysis of Cd:S ratio was detected using energy dispersive X-ray (EDX) analyzer. Raman spectrometer revealed the presence of fundamental and overtone modes at 296 and 595 cm -1 , corresponding to the strong 1LO and weak 2LO modes, respectively. Photonic properties were investigated using UV-visible and photoluminescence (PL) spectroscopy. They showed the same absorption at 493-498 nm, and emission at 431 nm due to the excitonic recombination process. A possible formation mechanism was also proposed, according to experimental results.

Glycolthermal synthesis and characterization of hexagonal CdS round microparticles in flower-like clusters

Energy Technology Data Exchange (ETDEWEB)

Phuruangrat, Anukorn, E-mail: phuruangrat@hotmail.com [Department of Materials Science and Technology, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112 (Thailand); Ekthammathat, Nuengruethai [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thongtem, Titipun, E-mail: ttpthongtem@yahoo.com [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thongtem, Somchai [Department of Physics and Materials Science, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand)

2011-10-13

Highlights: > CdS as one of II-VI semiconducting materials. > Lab-made Teflon-lined stainless steel autoclaves enable us to form hexagonal CdS. > By 100-200 deg. C processing, round microparticles in flower clusters were synthesized. > A promising material for multiple potential applications. - Abstract: Hexagonal CdS round microparticles in flower-like clusters were synthesized by glycolthermal reactions of CdCl{sub 2} and thiourea as cadmium and sulphur sources in 1,2-propylene glycol (PG) at 100-200 deg. C for 10-30 h. Phase and morphology were detected using X-ray diffraction (XRD), and scanning and transmission electron microscopy (SEM, TEM). The products were pure phase of hexagonal wurtzite CdS. The quantitative elemental analysis of Cd:S ratio was detected using energy dispersive X-ray (EDX) analyzer. Raman spectrometer revealed the presence of fundamental and overtone modes at 296 and 595 cm{sup -1}, corresponding to the strong 1LO and weak 2LO modes, respectively. Photonic properties were investigated using UV-visible and photoluminescence (PL) spectroscopy. They showed the same absorption at 493-498 nm, and emission at 431 nm due to the excitonic recombination process. A possible formation mechanism was also proposed, according to experimental results.

LOOP-3, Hydraulic Stability in Heated Parallel Channels

Energy Technology Data Exchange (ETDEWEB)

Davies, A L [AEEW, Dorset (United Kingdom)

1968-02-01

1 - Nature of physical problem solved: Hydraulic stability in parallel channels. 2 - Method of solution: Calculation of transfer functions developed in reference (10 below). 3 - Restrictions on the complexity of the problem: Only due to assumptions in analysis (see ref.)

On the tensor reduction of one-loop pentagons and hexagons

International Nuclear Information System (INIS)

Diakonidis, T.; Riemann, T.; Tausk, J.B.; Fleischer, J.; Bielefeld Univ.; Gluza, J.; Kajda, K.

2008-07-01

We perform analytical reductions of one-loop tensor integrals with 5 and 6 legs to scalar master integrals. They are based on the use of recurrence relations connecting integrals in different space-time dimensions. The reductions are expressed in a compact form in terms of signed minors, and have been implemented in a mathematica package called hexagon.m. We present several numerical examples. (orig.)

On the energy benefit of compute-and-forward on the hexagonal lattice

NARCIS (Netherlands)

Ren, Zhijie; Goseling, Jasper; Weber, Jos; Gastpar, Michael; Skoric, B.; Ignatenko, T.

2014-01-01

We study the energy benefit of applying compute-and-forward on a wireless hexagonal lattice network with multiple unicast sessions with a specific session placement. Two compute-and-forward based transmission schemes are proposed, which allow the relays to exploit both the broadcast and

Hexagonal wavelet processing of digital mammography

Science.gov (United States)

Laine, Andrew F.; Schuler, Sergio; Huda, Walter; Honeyman-Buck, Janice C.; Steinbach, Barbara G.

1993-09-01

This paper introduces a novel approach for accomplishing mammographic feature analysis through overcomplete multiresolution representations. We show that efficient representations may be identified from digital mammograms and used to enhance features of importance to mammography within a continuum of scale-space. We present a method of contrast enhancement based on an overcomplete, non-separable multiscale representation: the hexagonal wavelet transform. Mammograms are reconstructed from transform coefficients modified at one or more levels by local and global non-linear operators. Multiscale edges identified within distinct levels of transform space provide local support for enhancement. We demonstrate that features extracted from multiresolution representations can provide an adaptive mechanism for accomplishing local contrast enhancement. We suggest that multiscale detection and local enhancement of singularities may be effectively employed for the visualization of breast pathology without excessive noise amplification.

Gauge stability of 3+1 formulations of general relativity

International Nuclear Information System (INIS)

Khokhlov, A M; Novikov, I D

2002-01-01

We present a general approach to the analysis of gauge stability of 3+1 formulations of general relativity (GR). Evolution of coordinate perturbations and the corresponding perturbations of lapse and shift can be described by a system of eight quasi-linear partial differential equations. Stability with respect to gauge perturbations depends on the choice of gauge and a background metric, but it does not depend on a particular form of a 3+1 system if its constrained solutions are equivalent to those of the Einstein equations. Stability of a number of known gauges is investigated in the limit of short-wavelength perturbations. All fixed gauges except a synchronous gauge are found to be ill posed. A maximal slicing gauge and its parabolic extension are shown to be ill posed as well. A necessary condition is derived for well-posedness of metric-dependent algebraic gauges. Well-posed metric-dependent gauges are found, however, to be generally unstable. Both instability and ill-posedness are associated with the existence of growing modes of coordinate perturbations related to perturbations of physical accelerations of reference frames

Mesophase Formation Stabilizes High-purity Magic-sized Clusters

KAUST Repository

Nevers, Douglas R.; Williamson, Curtis B.; Savitzky, Benjamin H; Hadar, Ido; Banin, Uri; Kourkoutis, Lena F.; Hanrath, Tobias; Robinson, Richard D.

2018-01-01

Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

Mesophase Formation Stabilizes High-purity Magic-sized Clusters

KAUST Repository

Nevers, Douglas R.

2018-01-27

Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

Impact vibration analysis of group of hexagonal bars immersed in liquid

International Nuclear Information System (INIS)

Horiuchi, Toshihiko

1994-01-01

A simulation method was studied to calculate the vibration response during seismic excitation of a group of hexagonal bars installed in a restraint immersed in liquid. In this study, the influence of fluid force on structural motion was modeled using an added mass matrix. The added mass matrix was then transferred into the space composed of the eigen modes of hexagonal bars without the added mass and introduced into eigenvalue analysis of the whole bar group structure. By means of this method, the computational time of the added mass matrix calculation and the eigenvalue analysis can be reduced. It was shown that the proposed method yielded almost the same eigenvalues as the conventional method in the physical space. Using the proposed method, added mass models to be used in the impact vibration analysis were investigated. Comparing the calculated results by the proposed method with those using a concentrated added mass, which is a simplified model, showed that the concentrated added mass can be used for a rough response calculation, although the precise calculation requires the added mass matrix. (author)

Isotope engineering of van der Waals interactions in hexagonal boron nitride

Science.gov (United States)

Vuong, T. Q. P.; Liu, S.; van der Lee, A.; Cuscó, R.; Artús, L.; Michel, T.; Valvin, P.; Edgar, J. H.; Cassabois, G.; Gil, B.

2018-02-01

Hexagonal boron nitride is a model lamellar compound where weak, non-local van der Waals interactions ensure the vertical stacking of two-dimensional honeycomb lattices made of strongly bound boron and nitrogen atoms. We study the isotope engineering of lamellar compounds by synthesizing hexagonal boron nitride crystals with nearly pure boron isotopes (10B and 11B) compared to those with the natural distribution of boron (20 at% 10B and 80 at% 11B). On the one hand, as with standard semiconductors, both the phonon energy and electronic bandgap varied with the boron isotope mass, the latter due to the quantum effect of zero-point renormalization. On the other hand, temperature-dependent experiments focusing on the shear and breathing motions of adjacent layers revealed the specificity of isotope engineering in a layered material, with a modification of the van der Waals interactions upon isotope purification. The electron density distribution is more diffuse between adjacent layers in 10BN than in 11BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

Thermodynamic and elastic properties of hexagonal ZnO under high temperature

International Nuclear Information System (INIS)

Wang, Feng; Wu, Jinghe; Xia, Chuanhui; Hu, Chenghua; Hu, Chunlian; Zhou, Ping; Shi, Lingna; Ji, Yanling; Zheng, Zhou; Liu, Xiankun

2014-01-01

Highlights: • A new method is applied to predict crystal constants of hexagonal crystal under high temperature. • Elastic properties of ZnO under high temperature are obtained exactly. • Thermodynamic properties of ZnO under high temperature are attained too. - Abstract: Studies on thermodynamic and elastic properties of hexagonal ZnO (wurtzite structure) under high temperature have not been reported usually from no matter experimental or theoretic methods. In this work, we study these properties by ab-initio together with quasi-harmonic Debye model. The value of C v tends to the Petit and Dulong limit at high temperature under any pressure, 49.73 J/mol K. And C v is greatly limited by pressure at intermediate temperatures. Nevertheless, the limit effect on C v caused by pressure is not obvious under low as well as very high temperature. The thermal expansions along a or c axis are almost same under temperature, which increase with temperature like a parabola. C 11 , C 33 , C 12 and C 13 decrease with temperature a little, which means that mechanics properties are weakened respectively

WPG-Controlled Quantum BDD Circuits with BDD Architecture on GaAs-Based Hexagonal Nanowire Network Structure

Directory of Open Access Journals (Sweden)

Hong-Quan ZHao

2012-01-01

Full Text Available One-dimensional nanowire quantum devices and basic quantum logic AND and OR unit on hexagonal nanowire units controlled by wrap gate (WPG were designed and fabricated on GaAs-based one-dimensional electron gas (1-DEG regular nanowire network with hexagonal topology. These basic quantum logic units worked correctly at 35 K, and clear quantum conductance was achieved on the node device, logic AND circuit unit, and logic OR circuit unit. Binary-decision-diagram- (BDD- based arithmetic logic unit (ALU is realized on GaAs-based regular nanowire network with hexagonal topology by the same fabrication method as that of the quantum devices and basic circuits. This BDD-based ALU circuit worked correctly at room temperature. Since these quantum devices and circuits are basic units of the BDD ALU combinational circuit, the possibility of integrating these quantum devices and basic quantum circuits into the BDD-based quantum circuit with more complicated structures was discussed. We are prospecting the realization of quantum BDD combinational circuitries with very small of energy consumption and very high density of integration.

Defect sensitive etching of hexagonal boron nitride single crystals

Science.gov (United States)

Edgar, J. H.; Liu, S.; Hoffman, T.; Zhang, Yichao; Twigg, M. E.; Bassim, Nabil D.; Liang, Shenglong; Khan, Neelam

2017-12-01

Defect sensitive etching (DSE) was developed to estimate the density of non-basal plane dislocations in hexagonal boron nitride (hBN) single crystals. The crystals employed in this study were precipitated by slowly cooling (2-4 °C/h) a nickel-chromium flux saturated with hBN from 1500 °C under 1 bar of flowing nitrogen. On the (0001) planes, hexagonal-shaped etch pits were formed by etching the crystals in a eutectic mixture of NaOH and KOH between 450 °C and 525 °C for 1-2 min. There were three types of pits: pointed bottom, flat bottom, and mixed shape pits. Cross-sectional transmission electron microscopy revealed that the pointed bottom etch pits examined were associated with threading dislocations. All of these dislocations had an a-type burgers vector (i.e., they were edge dislocations, since the line direction is perpendicular to the [ 2 11 ¯ 0 ]-type direction). The pit widths were much wider than the pit depths as measured by atomic force microscopy, indicating the lateral etch rate was much faster than the vertical etch rate. From an Arrhenius plot of the log of the etch rate versus the inverse temperature, the activation energy was approximately 60 kJ/mol. This work demonstrates that DSE is an effective method for locating threading dislocations in hBN and estimating their densities.

Application of hexagonal element scheme in finite element method to three-dimensional diffusion problem of fast reactors

International Nuclear Information System (INIS)

Ishiguro, Misako; Higuchi, Kenji

1983-01-01

The finite element method is applied in Galerkin-type approximation to three-dimensional neutron diffusion equations of fast reactors. A hexagonal element scheme is adopted for treating the hexagonal lattice which is typical for fast reactors. The validity of the scheme is verified by applying the scheme as well as alternative schemes to the neutron diffusion calculation of a gas-cooled fast reactor of actual scale. The computed results are compared with corresponding values obtained using the currently applied triangular-element and also with conventional finite difference schemes. The hexagonal finite element scheme is found to yield a reasonable solution to the problem taken up here, with some merit in terms of saving in computing time, but the resulting multiplication factor differs by 1% and the flux by 9% compared with the triangular mesh finite difference scheme. The finite element method, even in triangular element scheme, would appear to incur error in inadmissible amount and which could not be easily eliminated by refining the nodes. (author)

Low-temperature synthesis of hexagonal transition metal ion doped ZnS nanoparticles by a simple colloidal method

International Nuclear Information System (INIS)

Wang, Liping; Huang, Shungang; Sun, Yujie

2013-01-01

A general route to synthesize transition metal ions doped ZnS nanoparticles with hexagonal phase by means of a conventional reverse micelle at a low temperature is developed. The synthesis involves N,N-dimethylformamide, Zn(AC) 2 solution, thiourea, ammonia, mercaptoacetic acid, as oil phase, water phase, sulfide source, pH regulator, and surfactant, respectively. Thiourea, ammonia and mercaptoacetic acid are demonstrated crucial factors, whose effects have been studied in detail. In addition, the FT-IR spectra suggest that mercaptoacetic acid may form complex chelates with Zn 2+ in the preparation. In the case of Cu 2+ as a doped ion, hexagonal ZnS:Cu 2+ nanoparticles were synthesized at 95 °C for the first time. The X-ray diffraction (XRD) and transmission electron microscope (TEM) measurements show that the ZnS:Cu 2+ nanoparticles are polycrystalline and possess uniform particle size. The possible formation mechanism of the hexagonal doped ZnS is discussed.

The influence of metal Mg on micro-morphology and crystallinity of spherical hexagonal boron nitride

Energy Technology Data Exchange (ETDEWEB)

Zhang, Ning, E-mail: zhangning5832@163.com; Liu, Huan; Kan, Hongmin; Wang, Xiaoyang; Long, Haibo; Zhou, Yonghui

2015-08-15

Highlights: • The action mechanism of Mg to the synthesis of spherical BN was explored. • The influence of Mg content on the crystallinity of h-BN powders was studied. • Even if not added any template, the spherical h-BN could be prepared. - Abstract: This search used the boric acid and borax as a source of boron, urea as a nitrogen source, Mg as metal catalyst, and thus prepared different micro-morphology and crystallinity hexagonal boron nitride powders under a flowing ammonia atmosphere at a nitriding temperature of 750 °C. The effect of Mg content on the crystallinity and micro-morphology of hexagonal boron nitride powders was studied, and the Mg action mechanism was explored. Without the added surfactant, the graphitization index (GI) was 6.87, and the diameter of the spherical h-BN was bigger. When the added Mg were 0.1 g, 0.3 g, 0.5 g and 0.7 g, the (GI) decreased to 6.04, 5.67, 4.62 and 4.84, respectively. When the Mg content was higher (0.9 g), GI value increased rapidly, and the crystallinity became bad. When the Mg content was 0.5 g, the dispersion of h-BN powders was at its optimum and refinement apparently, and the crystallinity at its highest.

Controlling insulin release from reverse hexagonal (HII) liquid crystalline mesophase by enzymatic lipolysis.

Science.gov (United States)

Mishraki-Berkowitz, Tehila; Cohen, Guy; Aserin, Abraham; Garti, Nissim

2018-01-01

In the present study we aimed to control insulin release from the reverse hexagonal (H II ) mesophase using Thermomyces lanuginosa lipase (TLL) in the environment (outer TLL) or within the H II cylinders (inner TLL). Two insulin-loaded systems differing by the presence (or absence) of phosphatidylcholine (PC) were examined. In general, incorporation of PC into the H II interface (without TLL) increased insulin release, as a more cooperative system was formed. Addition of TLL to the systems' environments resulted in lipolysis of the H II structure. In the absence of PC, the lipolysis was more dominant and led to a significant increase in insulin release (50% after 8h). However, the presence of PC stabilized the interface, hindering the lipolysis, and therefore no impact on the release profile was detected during the first 8h. Entrapment of TLL within the H II cylinders (with and without PC) drastically increased insulin release in both systems up to 100%. In the presence of PC insulin released faster and the structure was more stable. Consequently, the presence of lipases (inner or outer) both enhanced the destruction of the carrier, and provided sustained release of the entrapped insulin. Copyright © 2017 Elsevier B.V. All rights reserved.

Estimating Regional Mass Balance of Himalayan Glaciers Using Hexagon Imagery: An Automated Approach

Science.gov (United States)

Maurer, J. M.; Rupper, S.

2013-12-01

Currently there is much uncertainty regarding the present and future state of Himalayan glaciers, which supply meltwater for river systems vital to more than 1.4 billion people living throughout Asia. Previous assessments of regional glacier mass balance in the Himalayas using various remote sensing and field-based methods give inconsistent results, and most assessments are over relatively short (e.g., single decade) timescales. This study aims to quantify multi-decadal changes in volume and extent of Himalayan glaciers through efficient use of the large database of declassified 1970-80s era Hexagon stereo imagery. Automation of the DEM extraction process provides an effective workflow for many images to be processed and glacier elevation changes quantified with minimal user input. The tedious procedure of manual ground control point selection necessary for block-bundle adjustment (as ephemeral data is not available for the declassified images) is automated using the Maximally Stable Extremal Regions algorithm, which matches image elements between raw Hexagon images and georeferenced Landsat 15 meter panchromatic images. Additional automated Hexagon DEM processing, co-registration, and bias correction allow for direct comparison with modern ASTER and SRTM elevation data, thus quantifying glacier elevation and area changes over several decades across largely inaccessible mountainous regions. As consistent methodology is used for all glaciers, results will likely reveal significant spatial and temporal patterns in regional ice mass balance. Ultimately, these findings could have important implications for future water resource management in light of environmental change.

Parameter studies on the effect of pulse shape on the dynamic plastic deformation of a hexagon

International Nuclear Information System (INIS)

Youngdahl, C.K.

1973-10-01

Results of a parameter study on the dynamic plastic response of a hexagonal subassembly duct subjected to an internal pressure pulse of arbitrary shape are presented. Plastic distortion of the cross section and large-deformation geometric effects that result in redistribution of the internal forces between bending and membrane stresses in the hexagon wall are included in the analytical model. Correlation procedures are established for relating permanent plastic deformation to simple properties of the pressure pulse, for both the small- and large-deformation ranges. Characteristic response times are determined, and the dynamic load factor for large-deformation plastic response is computed

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

International Nuclear Information System (INIS)

Hu, Wei; Yang, Chao; Lin, Lin; Yang, Jinlong

2014-01-01

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11 700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs’ edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E g of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Energy Technology Data Exchange (ETDEWEB)

Hu, Wei, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn; Yang, Chao, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States); Yang, Jinlong, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2014-12-07

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11 700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs’ edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E{sub g} of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

Science.gov (United States)

Hu, Wei; Lin, Lin; Yang, Chao; Yang, Jinlong

2014-12-07

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs' edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E(g) of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

Method of stabilizing superconducting diffusion Nb3Sn strips

International Nuclear Information System (INIS)

Polak, M.; Hlasnik, I.; Sabo, M.; Okali, D.

1982-01-01

The claim of the patent is a method consisting in the etching of the remnant of tin or bronze with HCl or a solution of HCl and HNO 3 or another suitable etching agent after the end of the diffusion process. Then the strip is copper coated in an alkaline solution containing Seignette salt, NaOH and CuSO 4 with a layer of copper 1 μm thick. On this layer is electrolytically plated the stabilizing copper in an acid copper-plating solution. This method makes it possible to obtain a contact resistance between the superconducting material and the copper stabilizing layer as low as 6 to 8x10 - 9 Ohm.cm - 2 and to increase the mechanical cohesion of the superconducting material and the stabilizing layer. (Ha)

The hexagon hypothesis: Six disruptive scenarios.

Science.gov (United States)

Burtles, Jim

2015-01-01

This paper aims to bring a simple but effective and comprehensive approach to the development, delivery and monitoring of business continuity solutions. To ensure that the arguments and principles apply across the board, the paper sticks to basic underlying concepts rather than sophisticated interpretations. First, the paper explores what exactly people are defending themselves against. Secondly, the paper looks at how defences should be set up. Disruptive events tend to unfold in phases, each of which invites a particular style of protection, ranging from risk management through to business continuity to insurance cover. Their impact upon any business operation will fall into one of six basic scenarios. The hexagon hypothesis suggests that everyone should be prepared to deal with each of these six disruptive scenarios and it provides them with a useful benchmark for business continuity.

Molecular magnetism of M6 hexagon ring in D(3d) symmetric [(MCl)6(XW9O33)2](12-) (M = Cu(II) and Mn(II), X = Sb(III) and As(III)).

Science.gov (United States)

Yamase, Toshihiro; Ishikawa, Hirofumi; Abe, Hiroko; Fukaya, Keisuke; Nojiri, Hiroyuki; Takeuchi, Hideo

2012-04-16

Ferromagnetic [n-BuNH(3)](12)[(CuCl)(6)(SbW(9)O(33))(2)]·6H(2)O (1) and antiferromagnetic [n-BuNH(3)](12)[(MnCl)(6)(AsW(9)O(33))(2)]·6H(2)O (4) have been synthesized and structurally and magnetically characterized. Two complexes are structural analogues of [n-BuNH(3)](12)[(CuCl)(6)(AsW(9)O(33))(2)]·6H(2)O (2) and [n-BuNH(3)](12)[(MnCl)(6)(SbW(9)O(33))(2)]·6H(2)O (3) with their ferromagnetic interactions, first reported by us in 2006. (1) When variable temperature (T) direct current (dc) magnetic susceptibility (χ(M)) data are analyzed with the isotropic exchange Hamiltonian for the magnetic exchange interactions, χ(M)T vs T curves fitted by a full matrix diagonalization (for 1) and by the Kambe vector coupling method/Van Vleck's approximation (for 4) yield J = +29.5 and -0.09 cm(-1) and g = 2.3 and 1.9, respectively. These J values were significantly distinguished from +61.0 and +0.14 cm(-1) for 2 and 3, respectively. The magnetization under the pulsed field (up to 10(3) T/s) at 0.5 K exhibits hysteresis loops in the adiabatic process, and the differential magnetization (dM/dB) plots against the pulsed field display peaks characteristic of resonant quantum tunneling of magnetization (QTM) at Zeeman crossed fields, indicating single-molecule magnets for 1-3. High-frequency ESR (HFESR) spectroscopy on polycrystalline samples provides g(∥) = 2.30, g(⊥) = 2.19, and D = -0.147 cm(-1) for 1 (S = 3 ground state), g(∥) = 2.29, g(⊥) = 2.20, and D = -0.145 cm(-1) for 2 (S = 3), and g(∥) = 2.03 and D = -0.007 cm(-1) for 3 (S = 15). An attempt to rationalize the magnetostructural correlation among 1-4, the structurally and magnetically modified D(3d)-symmetric M (=Cu(II) and Mn(II))(6) hexagons sandwiched by two diamagnetic α-B-[XW(9)O(33)](9-) (X = Sb(III) and As(III)) ligands through M-(μ(3)-O)-W linkages, is made. The strongest ferromagnetic coupling for the Cu(6) hexagon of 2, the structure of which approximately provides the Cu(6)(μ(3)-O)(12

Interaction between infinitely many dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal

International Nuclear Information System (INIS)

Liu Guan-Ting; Yang Li-Ying

2017-01-01

By means of analytic function theory, the problems of interaction between infinitely many parallel dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal are studied. The analytic solutions of stress fields of the interaction between infinitely many parallel dislocations and a semi-infinite crack in one-dimensional hexagonal quasicrystal are obtained. They indicate that the stress concentration occurs at the dislocation source and the tip of the crack, and the value of the stress increases with the number of the dislocations increasing. These results are the development of interaction among the finitely many defects of quasicrystals, which possesses an important reference value for studying the interaction problems of infinitely many defects in fracture mechanics of quasicrystal. (paper)

Direct observation of the lowest indirect exciton state in the bulk of hexagonal boron nitride

Science.gov (United States)

Schuster, R.; Habenicht, C.; Ahmad, M.; Knupfer, M.; Büchner, B.

2018-01-01

We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single crystals. This remarkably sharp mode forms a narrow pocket with a dispersion bandwidth of ˜100 meV and, as we argue based on a comparison to our DFT calculations, is predominantly polarized along the Γ K direction of the hexagonal Brillouin zone. Our data support the recent report by Cassabois et al. [Nat. Photonics 10, 262 (2016), 10.1038/nphoton.2015.277] who indirectly inferred the existence of this mode from the photoluminescence signal, thereby establishing h-BN as an indirect semiconductor.

Synthesis and adsorption performance of Mg(OH){sub 2} hexagonal nanosheet–graphene oxide composites

Energy Technology Data Exchange (ETDEWEB)

Liu, Mengdi; Xu, Jing; Cheng, Bei [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070 (China); Ho, Wingkei, E-mail: keithho@ied.edu.hk [Department of Science and Environmental Studies and Centre for Education in Environmental Sustainability, The Hong Kong Institute of Education, Tai Po, N.T. Hong Kong (China); Yu, Jiaguo, E-mail: jiaguoyu@yahoo.com [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070 (China); Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2015-03-30

Graphical abstract: - Highlights: • Mg(OH){sub 2} hexagonal nanosheets with various mass of GO were prepared. • Mg(OH){sub 2}–GO composite showed enhanced adsorption capacity to congo red. • Zeta potential was used to explain preparation and adsorption mechanism. - Abstract: A series of Mg(OH){sub 2} hexagonal nanosheet–graphene oxide (GO) composites were synthesized through a simple hydrothermal method using magnesium nitrate and GO as precursors, sodium nitrate and sodium oxalate as additives, and sodium hydroxide and ammonia as precipitants. The as-prepared samples were characterized by X-ray diffraction, nitrogen adsorption–desorption isotherms, Raman spectroscopy, zeta potential analysis, and scanning electron microscopy (SEM). The adsorption affinity of the as-prepared samples toward congo red (CR) in water was analyzed and investigated. Results indicated that GO addition influenced the thickness, morphology, and adsorption performance of Mg(OH){sub 2} hexagonal nanosheets. As GO concentration increased, the thickness decreased. Especially at high GO concentration (1 wt%), Mg(OH){sub 2} hexagonal nanosheets changed into aggregated flower-like spheres. Addition of small amounts of GO also increased the adsorption capacity of Mg(OH){sub 2}. The equilibrium adsorption data of CR on the composite were further investigated by Langmuir and Freundlich models, indicating that the Langmuir model was much more suitable for the experimental data. The sample prepared with 0.5 wt% GO showed the highest adsorption capacity with 118 mg g{sup −1}. The experimental data were then fitted using pseudo-second order kinetics, suggesting that pseudo-second order kinetics could well describe the adsorption of CR on composites. Adsorption thermodynamics analysis showed that the adsorption activation energy was 29.2 kJ mol{sup −1}, suggesting that the adsorption of CR onto the samples was physical adsorption. Adsorption between the samples and CR was mainly due to the

A rational repeating template method for synthesis of 2D hexagonally ordered mesoporous precious metals.

Science.gov (United States)

Takai, Azusa; Doi, Yoji; Yamauchi, Yusuke; Kuroda, Kazuyuki

2011-03-01

A repeating template method is presented for the synthesis of mesoporous metals with 2D hexagonal mesostructures. First, a silica replica (i.e., silica nanorods arranged periodically) is prepared by using 2D hexagonally ordered mesoporous carbon as the template. After that, the obtained silica replica is used as the second template for the preparation of mesoporous ruthenium. After the ruthenium species are introduced into the silica replica, the ruthenium species are then reduced by a vapor-infiltration method by using the reducing agent dimethylamine borane. After the ruthenium deposition, the silica is chemically removed. Analysis by transmission and scanning electron microscopies, a nitrogen-adsorption-desorption isotherm, and small-angle X-ray scattering revealed that the mesoporous ruthenium had a 2D hexagonal mesostructure, although the mesostructural ordering is decreased compared to that of the original mesoporous carbon template. This method is widely applicable to other metal systems. By changing the metal species introduced into the silica replica, several mesoporous metals (palladium and platinum) can be synthesized. Ordered mesoporous ruthenium and palladium, which are not easily attainable by the soft-templating methods, can be prepared. This study has overcome the composition variation limitations of the soft-templating method. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Importance of the hexagonal lipid phase in biological membrane organization

OpenAIRE

Jouhet, Juliette

2013-01-01

Domains are present in every natural membrane. They are characterized by a distinctive protein and/or lipid composition. Their size is highly variable from the nano- to the micrometer scale. The domains confer specific properties to the membrane leading to original structure and function. The determinants leading to domain organization are therefore important but remain obscure. This review presents how the ability of lipids to organize into hexagonal II or lamellar phases can promote particu...

Study of magnetic behavior in hexagonal-YMn1−xFexO3 (x=0 and 0.2) nanoparticles using remanent magnetization curves

International Nuclear Information System (INIS)

Chauhan, Samta; Singh, Amit Kumar; Srivastava, Saurabh Kumar; Chandra, Ramesh

2016-01-01

We have studied the magnetic behavior of YMn 1−x Fe x O 3 (x=0 and 0.2) nanoparticles synthesized by conventional solid state reaction method. The as-synthesized nanoparticles were found to have hexagonal phase with P6 3cm space group confirmed by X-Ray diffraction. The particle size was found to be ~70 nm as confirmed by both X-Ray diffraction and Transmission Electron Microscopy. DC magnetization and memory effect measurements imply that the h-YMnO 3 nanoparticles bear a resemblance to super spin-glass state following de Almeida–Thouless like behavior which is being suppressed by Fe-doping. The Fe-doping in YMnO 3 enhances the antiferromagnetic (AFM) transition temperature T N to ~79 K and induces a new magnetic state due to the surface spins which is realized as diluted antiferromagnet in a field (DAFF) as explored by the thermoremanent and isothermoremanent magnetization measured with different applied magnetic field. - Highlights: • Magnetic behavior of h-YMn 1−x Fe x O 3 (x=0 and 0.2) nanoparticles have been studied. • The nanoparticles (~70 nm) were synthesized by solid state reaction method. • Magnetic data reveal spin-glass behavior in YMnO 3 which was suppressed in YMn 0.8 Fe 0.2 O 3 . • The h-YMnO 3 nanoparticles show memory effect and obey de-Almeida Thouless line. • TRM and IRM suggest spin glass nature for YMnO 3 , while the YMn 0.8 Fe 0.2 O 3 resembles DAFF.

Solid-solid synthesis and structural phase transition process of SmF3

Science.gov (United States)

Yan, Qi-Cao; Guo, Xing-Min

2018-04-01

Mazes of contradictory conclusions have been obtained by previous researches about structural phase transition process of SmF3. In this paper, the single crystals of SmF3 (hexagonal and orthorhombic) were prepared by solid-solid synthesis, which have shown gradual changes in crystal growth modes with the increase temperature and holding time. Furthermore, we propose the phase transition process of in SmF3. Hexagonal symmetry of SmF3 (space group Pnma) was prepared firstly by heating Sm2O3 and NH4HF2 over 40 min at 270 °C. And then orthorhombic symmetry of SmF3 (space group P63mc) was obtained by heating hexagonal symmetry over 10 h at 650 °C. The reaction of SmF3 (hexagonal) = SmF3 (orthorhombic) is extremely sluggish at a low temperature (less than 650 °C), which was seen as a Mixed Grown Region.

Hexagonal perovskites with cationic vacancies. 21. Structure of Ba/sub 4/Nb/sub 2/WvacantO/sub 12/ and Ba/sub 3/LaNb/sub 3/vacantO/sub 12/

Energy Technology Data Exchange (ETDEWEB)

Rother, H J; Kemmler-Sack, S; Treiber, U; Cyris, W R [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-07-01

Compounds of type Ba/sub 4/M/sub 2/sup(V)WvacantO/sub 12/ and Ba/sub 3/LaM/sub 3/sup(V)vacantO/sub 12/ with Msup(V) = Nb, Ta belong to the group of rhombohedral 12 L stacking polytypes (space group R-3m, sequence (hhcc)/sub 3/). The structure determinations on powder patterns for the Nb compounds gave a refined, intensity related R' value of 6.3% (Ba/sub 4/Nb/sub 2/WvacantO/sub 12/) and 6.6% (Ba/sub 3/LaNb/sub 3/vacantO/sub 12/). The octahedral net consists of blocks of three face connected octahedra with a central void (M/sub 2/vacantO/sub 12/ unit), which are linked to each other through single corner sharing octahedra. In both compounds the M atoms in the M/sub 2/vacantO/sub 12/ groups are displaced in the direction of the central void. The A atoms move in the same direction but the dislocation for A in the hexagonal packed sheets (neighbouring the vacancies) is stronger than in the cubic packed AO/sub 3/ sheets. The results of the vibrational spectroscopic investigations are reported for Ba/sub 4/Nb/sub 2/WvacantO/sub 12/, Ba/sub 4/Ta/sub 2/WvacantO/sub 12/, Ba/sub 3/LaNb/sub 3/vacantO/sub 12/ and Ba/sub 4/CeW/sub 2/vacantO/sub 12/; they are discussed in connection with the factor group analysis.

Studies on the magnetic after-effect of hydrogen isotopes in hexagonal crystals

International Nuclear Information System (INIS)

Herbst, G.

1979-01-01

The behaviour of hydrogen isotopes in hexagonal gadolinium, in intermetallic compounds of the RECo 5 type (RE = rare earth metal), and in cobalt alloys with small concentrations of alloyed impurity atoms was studied using the magnetic after-effect method in the temperature range between 4.2 K and 300 K. (orig./WBU) [de

Hexagonal boron nitride and water interaction parameters

Energy Technology Data Exchange (ETDEWEB)

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu [Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Wagner, Lucas K. [Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801-3080 (United States)

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics and ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.

The physic properties of Bi-Zn codoped Y-type hexagonal ferrite

International Nuclear Information System (INIS)

Bai Yang; Zhou Ji; Gui Zhilun; L, Longtu; Qiao Lijie

2008-01-01

The magnetic and dielectric properties of Bi-Zn codoped Y-type hexagonal ferrite was investigated. The samples with composition of Ba 2-x Bi x Zn 0.8+x Co 0.8 Cu 0.4 Fe 12-x O 22 (x = 0-0.4) were prepared by the solid-state reaction method. Phase formation was characterized by X-ray diffraction. The microstructure was observed via scanning electron microscopy. The magnetic and dielectric properties were measured using an impedance analyzer. Direct current (dc) electrical resistivity was measured using a pA meter/dc voltage source. Minor Bi doping (x = 0.05-0.25) will not destroy the phase formation of Y-type hexagonal ferrite, but lower the phase formation temperature distinctly. Bi substitution can also promote the sintering process. The Bi-containing samples (x > 0.05) can be sintered well under 900 deg. C without any other addition. The sintering temperature is about 200 deg. C lower than that of the Bi-free sample. The Bi-Zn codoped samples exhibit excellent magnetic and dielectric properties in hyper frequency. These materials are suitable for multi-layer chip-inductive components

The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

Energy Technology Data Exchange (ETDEWEB)

Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of); Sedighi, Matin [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of)

2010-04-01

Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

International Nuclear Information System (INIS)

Mokhtari, Ali; Sedighi, Matin

2010-01-01

Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

Hyperbolic phonon polaritons in hexagonal boron nitride (Conference Presentation)

Science.gov (United States)

Dai, Siyuan; Ma, Qiong; Fei, Zhe; Liu, Mengkun; Goldflam, Michael D.; Andersen, Trond; Garnett, William; Regan, Will; Wagner, Martin; McLeod, Alexander S.; Rodin, Alexandr; Zhu, Shou-En; Watanabe, Kenji; Taniguchi, T.; Dominguez, Gerado; Thiemens, Mark; Castro Neto, Antonio H.; Janssen, Guido C. A. M.; Zettl, Alex; Keilmann, Fritz; Jarillo-Herrero, Pablo; Fogler, Michael M.; Basov, Dmitri N.

2016-09-01

Uniaxial materials whose axial and tangential permittivities have opposite signs are referred to as indefinite or hyperbolic media. While hyperbolic responses are normally achieved with metamaterials, hexagonal boron nitride (hBN) naturally possesses this property due to the anisotropic phonons in the mid-infrared. Using scattering-type scanning near-field optical microscopy, we studied polaritonic phenomena in hBN. We performed infrared nano-imaging of highly confined and low-loss hyperbolic phonon polaritons in hBN. The polariton wavelength was shown to be governed by the hBN thickness according to a linear law persisting down to few atomic layers [1]. Additionally, we carried out the modification of hyperbolic response in meta-structures comprised of a mononlayer graphene deposited on hBN [2]. Electrostatic gating of the top graphene layer allows for the modification of wavelength and intensity of hyperbolic phonon polaritons in bulk hBN. The physics of the modification originates from the plasmon-phonon coupling in the hyperbolic medium. Furthermore, we demonstrated the "hyperlens" for subdiffractional focusing and imaging using a slab of hBN [3]. References [1] S. Dai et al., Science, 343, 1125 (2014). [2] S. Dai et al., Nature Nanotechnology, 10, 682 (2015). [3] S. Dai et al., Nature Communications, 6, 6963 (2015).

Saturn's north polar cyclone and hexagon at depth revealed by Cassini/VIMS

Science.gov (United States)

Baines, K.H.; Momary, T.W.; Fletcher, L.N.; Showman, A.P.; Roos-Serote, M.; Brown, R.H.; Buratti, B.J.; Clark, R.N.; Nicholson, P.D.

2009-01-01

A high-speed cyclonic vortex centered on the north pole of Saturn has been revealed by the visual-infrared mapping spectrometer (VIMS) onboard the Cassini-Huygens Orbiter, thus showing that the tropospheres of both poles of Saturn are occupied by cyclonic vortices with winds exceeding 135 m/s. High-spatial-resolution (~200 km per pixel) images acquired predominantly under night-time conditions during Saturn's polar winter-using a thermal wavelength of 5.1 ??m to obtain time-lapsed imagery of discrete, deep-seated (>2.1-bar) cloud features viewed in silhouette against Saturn's internally generated thermal glow-show a classic cyclonic structure, with prograde winds exceeding 135 m/s at its maximum near 88.3?? (planetocentric) latitude, and decreasing to conditions as the polar winter wanes shows the hexagon is still visible in reflected sunlight nearly 28 years since its discovery, that a similar 3-lane structure is observed in reflected and thermal light, and that the cloudtops may be typically lower in the hexagon than in nearby discrete cloud features outside of it. Clouds are well-correlated in visible and 5.1 ??m images, indicating little windshear above the ~2-bar level. The polar cyclone is similar in size and shape to its counterpart at the south pole; a primary difference is the presence of a small (<600 km in diameter) nearly pole-centered cloud, perhaps indicative of localized upwelling. Many dozens of discrete, circular cloud features dot the polar region, with typical diameters of 300-700 km. Equatorward of 87.8??N, their compact nature in the high-wind polar environment suggests that vertical shear in horizontal winds may be modest on 1000 km scales. These circular clouds may be anticyclonic vortices produced by baroclinic instabilities, barotropic instabilities, moist convection or other processes. The existence of cyclones at both poles of Saturn indicates that cyclonic circulation may be an important dynamical style in planets with significant

Preparation, characterization, and thermal stability of B2O3-ZrO2

Directory of Open Access Journals (Sweden)

Theresia Debora Simbolon

2017-04-01

Full Text Available Synthesis of the borate-based compound with ZrOCl2 to form B2O3-ZrO2 has been conducted. The compound was characterized by FT-IR spectrophotometer, X-ray diffraction, acidity and thermal stability test. The results showed that the FT-IR main vibration spectrum of B2O3-ZrO2 compound has appeared at wave number 401.2 cm-1 for Zr-O bonding vibration, 617.2 cm-1 for B-O-B bonding vibration and 910.4 cm-1 for B-O bonding vibration. The XRD diffraction pattern shows B2O3-ZrO2 compound has an amorphous structure. The FT-IR spectrum after saturated with ammonia and potentiometric titration indicates that the compound of B2O3-ZrO2 has acidic properties with a strong level of acidity. Thermal stability test shows that the B2O3-ZrO2 compounds have high stability on temperature with increasing crystallinity after the compound was heated at 700 °C. Keywords: B2O3-ZrO2, impregnation, thermal stability.

High-Entropy Alloys in Hexagonal Close-Packed Structure

Science.gov (United States)

Gao, M. C.; Zhang, B.; Guo, S. M.; Qiao, J. W.; Hawk, J. A.

2016-07-01

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. Experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

Comparison of Olympic and Hexagonal Barbells With Midthigh Pull, Deadlift, and Countermovement Jump.

Science.gov (United States)

Malyszek, Kylie K; Harmon, RoQue A; Dunnick, Dustin D; Costa, Pablo B; Coburn, Jared W; Brown, Lee E

2017-01-01

Malyszek, KK, Harmon, RA, Dunnick, DD, Costa, PB, Coburn, JW, and Brown, LE. Comparison of olympic and hexagonal barbells with midthigh pull, deadlift, and countermovement jump. J Strength Cond Res 31(1): 140-145, 2017-Those training for strength and power commonly use different bars and different lifts. The hexagonal barbell (HBar) and Olympic barbell (OBar) are frequently used training implements, and the midthigh pull (MTP) and deadlift (DL) are 2 popular exercises. Therefore, the purpose of this study was to compare force between an HBar and OBar for a MTP, DL, and countermovement jump (CMJ). Twenty resistance-trained men (age = 24.05 ± 2.09 years, ht = 178.07 ± 7.05 cm, mass = 91.42 ± 14.44 kg) volunteered to participate and performed MTP and DL using both bars and a CMJ. Joint angles were recorded for all pulls and the bottom position of the CMJ. Peak ground reaction force (PGRF) was greater in the MTP (3,186.88 ± 543.53 N) than DL (2,501.15 ± 404.04 N) but not different between bars. Midthigh pull joint angles were more extended than DL, and the strongest correlations between isometric and dynamic performance were seen between DL PGRF and CMJ impulse (OBar r = 0.85; HBar r = 0.84). These findings are likely because of the different anatomical characteristics between the MTP and DL and the similarity in joint angles between the DL and CMJ. Therefore, the DL may be an optimal choice for athletes in jump-dependent sports, regardless of bar.

Polymorphism of a lipid extract from Pseudomonas fluorescens: Structure analysis of a hexagonal phase and of a novel cubic phase of extinction symbol Fd--

International Nuclear Information System (INIS)

Mariani, P.; Rivas, E.; Delacroix, H.; Luzzati, V.

1990-01-01

The phase diagram of the Pseudomonas fluorescens lipid extract is unusual, in the sense that it displays a cubic phase straddled by a hexagonal phase. The hexagonal phase was studied over an extended concentration range, and the reflections were phased on the assumption that the structure contains circular cylinders of known radius. The cubic phase, whose extinction symbol is Fd--, was analyzed by reference to space group No. 227 (Fd3m). The phases of the reflections were determined by using a novel pattern recognition approach, based upon the notion that the average fourth power of the electron density contrast 4 > is dependent on chemical composition but not on physical structure, provided that the function Δr(r) satisfies the constraints = 0 and 2 > = 1. The authors analyzed two cubic samples of different composition: for each of them they generated all the phase combinations compatible with the X-ray scattering data and they searched for those whose 4 > best agrees with the hexagonal phase. They concluded that the chemical composition of the phases being compared must be identical, that the X-ray scattering data should not be truncated artificially, and that the apodization must be mild so that the curvature takes a value intermediate between those corresponding to the raw data of the two phases. The structure may be visualized as a 3D generalization of the lipid monolayer. The structure, moreover, does not belong to the class of the infinite periodic surfaces without intersections

HEXAN - a hexagonal nodal code for solving the diffusion equation

International Nuclear Information System (INIS)

Makai, M.

1982-07-01

This report describes the theory of and provides a user's manual for the HEXAN program, which is a nodal program for the solution of the few-group diffusion equation in hexagonal geometry. Based upon symmetry considerations, the theory provides an analytical solution in a homogeneous node. WWER and HTGR test problem solutions are presented. The equivalence of the finite-difference scheme and the response matrix method is proven. The properties of a symmetric node's response matrix are investigated. (author)

Characterization of M-type barium hexagonal ferrite-based wide band microwave absorber

Science.gov (United States)

Meshram, M. R.; Agrawal, Nawal K.; Sinha, Bharoti; Misra, P. S.

2004-05-01

This paper present the design, development and characterization of the hexagonal ferrite powder [BaCo 0.5δTi 0.5δMn 0.1Fe (11.87-δ)O 19] and [Ba(MnTi) δFe (12-2δ)O 19] at δ=1.6 as a microwave absorber. The hexagonal ferrite powder has been developed by dry attrition and sintering procedure. The developed ferrite powder 60% by weight has been mixed in epoxy resin to form a microwave-absorbing paint. This paint was coated on a conducting aluminum sheet to study the absorption characteristics of a linearly polarized TE wave at X band. The results for single- and two-layer microwave absorbers for different coating thicknesses have been reported. It has been found that it shows the broadband characteristics with minimum absorption of 8 dB from 8 to 12 GHz for a coating thickness of 2 mm.These paints are very useful in military applications such as RCS reduction, camouflaging of the target and prevention of EMI, etc.

Characterization of M-type barium hexagonal ferrite-based wide band microwave absorber

International Nuclear Information System (INIS)

Meshram, M.R.; Agrawal, Nawal K.; Sinha, Bharoti; Misra, P.S.

2004-01-01

This paper present the design, development and characterization of the hexagonal ferrite powder [BaCo 0.5δ Ti 0.5δ Mn 0.1 Fe (11.87-δ) O 19 ] and [Ba(MnTi) δ Fe (12-2δ) O 19 ] at δ=1.6 as a microwave absorber. The hexagonal ferrite powder has been developed by dry attrition and sintering procedure. The developed ferrite powder 60% by weight has been mixed in epoxy resin to form a microwave-absorbing paint. This paint was coated on a conducting aluminum sheet to study the absorption characteristics of a linearly polarized TE wave at X band. The results for single- and two-layer microwave absorbers for different coating thicknesses have been reported. It has been found that it shows the broadband characteristics with minimum absorption of 8 dB from 8 to 12 GHz for a coating thickness of 2 mm.These paints are very useful in military applications such as RCS reduction, camouflaging of the target and prevention of EMI, etc

Hexagonal-shaped chondroitin sulfate self-assemblies have exalted anti-HSV-2 activity.

Science.gov (United States)

Galus, Aurélia; Mallet, Jean-Maurice; Lembo, David; Cagno, Valeria; Djabourov, Madeleine; Lortat-Jacob, Hugues; Bouchemal, Kawthar

2016-01-20

The initial step in mucosal infection by the herpes simplex virus type 2 (HSV-2) requires its binding to certain glycosaminoglycans naturally present on host cell membranes. We took advantage of this interaction to design biomimetic supramolecular hexagonal-shaped nanoassemblies composed of chondroitin sulfate having exalted anti-HSV-2 activity in comparison with native chondroitin sulfate. Nanoassemblies were formed by mixing hydrophobically-modified chondroitin sulfate with α-cyclodextrin in water. Optimization of alkyl chain length grafted on chondroitin sulfate and the ratio between hydrophobically-modified chondroitin sulfate and α-cyclodextrin showed that more cohesive and well-structured nanoassemblies were obtained using higher α-cyclodextrin concentration and longer alkyl chain lengths. A structure-activity relationship was found between anti-HSV-2 activity and the amphiphilic nature of hydrophobically-modified chondroitin sulfate. Also, antiviral activity of hexagonal nanoassemblies against HSV-2 was further improved in comparison with hydrophobically-modified chondroitin sulfate. This work suggests a new biomimetic formulation approach that can be extended to other heparan-sulfate-dependent viruses. Copyright © 2015 Elsevier Ltd. All rights reserved.

High catalytic activity and stability of Ni/CexZr1-xO2/MSU-H for CH4/CO2 reforming reaction

Science.gov (United States)

Chang, Xiaoqian; Liu, Bingsi; Xia, Hong; Amin, Roohul

2018-06-01

How to reduce emission of CO2 as greenhouse gases, which resulted in global warming, is of very important significance. A series of Ni/CexZr1-xO2/MSU-H catalysts was prepared by means of hexagonally ordered mesoporous MSU-H with thermal and hydrothermal stabilities, which is cheap and can be synthesized in the large scale. The 10%Ni/Ce0.75Zr0.25O2/MSU-H catalyst presents high catalytic activity, stability and the ability of coke-resistance for CH4/CO2 reforming reaction due to high SBET (428 m2/g) and smaller Nio nanoparticle size (3.14 nm). The high dispersed Nio nanoparticles over MSU-H promoted the decomposition of CH4 and the carbon species accumulated on active Nio sites reacting with crystal lattice oxygen in Ce0.75Zr0.25O2 to form CO molecules. In the meantime, the remained oxygen vacancies on the interface between Nio and Ce0.75Zr0.25O2 could be supplemented via CO2. HRTEM images and XRD results of Ni/Ce0.75Zr0.25O2/MSU-H verified that high dispersion of Ni nanoparticles over Ni/Ce0.75Zr0.25O2/MSU-H correlated closely with the synergistic action between Ce0.75Zr0.25O2 and MSU-H as well as hexagonally ordered structure of MSU-H, which can provide effectively the oxygen storage capacity and inhibit the formation of coke.

Evanescent Properties of Optical Diffraction from 2-Dimensional Hexagonal Photonic Crystals and Their Sensor Applications.

Science.gov (United States)

Liao, Yu-Yang; Chen, Yung-Tsan; Chen, Chien-Chun; Huang, Jian-Jang

2018-04-03

The sensitivity of traditional diffraction grating sensors is limited by the spatial resolution of the measurement setup. Thus, a large space is required to improve sensor performance. Here, we demonstrate a compact hexagonal photonic crystal (PhC) optical sensor with high sensitivity. PhCs are able to diffract optical beams to various angles in azimuthal space. The critical wavelength that satisfies the phase matching or becomes evanescent was used to benchmark the refractive index of a target analyte applied on a PhC sensor. Using a glucose solution as an example, our sensor demonstrated very high sensitivity and a low limit of detection. This shows that the diffraction mechanism of hexagonal photonic crystals can be used for sensors when compact size is a concern.

Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction.

Science.gov (United States)

Lyalin, Andrey; Nakayama, Akira; Uosaki, Kohei; Taketsugu, Tetsuya

2013-02-28

The catalytic activity for the oxygen reduction reaction (ORR) of both the pristine and defect-possessing hexagonal boron nitride (h-BN) monolayer and H-terminated nanoribbon have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active by nitrogen doping. It is shown that the energetics of adsorption of O(2), O, OH, OOH, and H(2)O on N atom impurities in the h-BN monolayer (N(B)@h-BN) is quite similar to that known for a Pt(111) surface. The specific mechanism of destructive and cooperative adsorption of ORR intermediates on the surface point defects is discussed. It is demonstrated that accounting for entropy and zero-point energy (ZPE) corrections results in destabilization of the ORR intermediates adsorbed on N(B)@h-BN, while solvent effects lead to their stabilization. Therefore, entropy, ZPE and solvent effects partly cancel each other and have to be taken into account simultaneously. Analysis of the free energy changes along the ORR pathway allows us to suggest that a N-doped h-BN monolayer can demonstrate catalytic properties for the ORR under the condition that electron transport to the catalytically active center is provided.

Structural hierarchy in flow-aligned hexagonally self-organized microphases with parallel polyelectrolytic structures

NARCIS (Netherlands)

Ruotsalainen, T; Torkkeli, M; Serimaa, R; Makela, T; Maki-Ontto, R; Ruokolainen, J; ten Brinke, G; Ikkala, O; Mäkelä, Tapio; Mäki-Ontto, Riikka

2003-01-01

We report a novel structural hierarchy where a flow-aligned hexagonal self-organized structure is combined with a polyelectrolytic self-organization on a smaller length scale and where the two structures are mutually parallel. Polystyrene-block-poly(4-vinylpyridine) (PS-block-P4VP) is selected with

SrAl12O19 thin films by chemical solution deposition and their use as buffer layers for oriented growth of hexagonal ferrites

Czech Academy of Sciences Publication Activity Database

Buršík, Josef; Uhrecký, Róbert; Kaščáková, Dorota; Kužel, R.; Holý, V.; Dopita, M.

2016-01-01

Roč. 616, OCT (2016), s. 228-237 ISSN 0040-6090 R&D Projects: GA ČR(CZ) GA14-18392S Institutional support: RVO:61388980 Keywords : Chemical solution deposition * Hexagonal aluminates * Hexagonal ferrites Subject RIV: CA - Inorganic Chemistry Impact factor: 1.879, year: 2016

Stress-strain relationship and XRD line broadening in [0001] textured hexagonal polycrystalline materials

International Nuclear Information System (INIS)

Yokoyama, Ryouichi

2011-01-01

Stress analysis with X-ray diffraction (XRD) for hexagonal polycrystalline materials in the Laue classes 6/mmm and 6/m has been studied on the basis of the crystal symmetry of the constituent crystallites which was proposed by R. Yokoyama and J. Harada ['Re-evaluation of formulae for X-ray stress analysis in polycrystalline specimens with fibre texture', Journal of Applied Crystallography, Vol.42, pp.185-191 (2009)]. The relationship between the stress and strain observable by XRD in a hexagonal polycrystalline material with [0001] fibre texture was formulated in terms of the elastic compliance defined for its single crystal. As a result, it was shown that the average strains obtained in the crystallites for both symmetries of 6/mmm and 6/m are different from each other under the triaxial or biaxial stress field. Then, it turned out that the line width of XRD changes depending on the measurement direction. (author)

Local structure theory: calculation on hexagonal arrays, and interaction of rule and lattice

International Nuclear Information System (INIS)

Gutowitz, H.A.; Victor, J.D.

1989-01-01

Local structure theory calculations are applied to the study of cellular automata on the two-dimensional hexagonal lattice. A particular hexagonal lattice rule denoted (3422) is considered in detail. This rule has many features in common with Conway's Life. The local structure theory captures many of the statistical properties of this rule; this supports hypotheses raised by a study of Life itself. As in Life, the state of a cell under (3422) depends only on the state of the cell itself and the sum of states in its neighborhood at the previous time step. This property implies that evolution rules which operate in the same way can be studied on different lattices. The differences between the behavior of these rules on different lattices are dramatic. The mean field theory cannot reflect these differences. However, a generalization of the mean field theory, the local structure theory, does account for the rule-lattice interaction

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

Science.gov (United States)

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.

Realization of hexagonal barium ferrite thick films on Si substrates using a screen printing technique

International Nuclear Information System (INIS)

Chen Yajie; Smith, Ian; Geiler, Anton L; Vittoria, Carmine; Harris, Vincent G; Zagorodnii, Volodymyr; Celinski, Zbigniew

2008-01-01

Hexagonal barium ferrite thick films (50-200 μm) have been deposited on Si and Al 2 O 3 /Si substrates using a screen printing technique. X-ray diffractometry, scanning electron microscopy and magnetometry were used to characterize and correlate the ferrite films' microstructure and magnetic properties. The experiments indicated that an Al 2 O 3 underlayer was effective in preventing silicon diffusion into the barium ferrite films during a final sintering treatment at temperatures above 1100 deg. C. A two-stage sintering process allowed a reasonable tradeoff between mechanical and magnetic properties. This work reveals the feasibility of fabrication of thick ferrite films on large substrates (up to 25 mm in diameter) for future planar microwave devices compatible with semiconductor integrated circuits processing

Mesoporous templated silicas: stability, pore size engineering and catalytic activation

International Nuclear Information System (INIS)

Vansant, Etienne

2003-01-01

structural characterization techniques (XRD and N2-adsorption-desorption) to insure that the crystallinity and the porosity of the structure are still intact. Also the catalytic evaluation of the synthesized materials is an essential part of the characterization. The activity and product selectivity are compared with commercial and conventional catalysts, initially by using a simple probe reaction. Hereby the characteristics of the catalyst, such as leaching, hydrothermal stability, regeneration and mechanical strength are evaluated. Most MTS materials exhibit a rather poor mechanical and hydrothermal stability. The intrinsic stability of these materials can be improved by either optimizing the synthesis conditions, yielding more stable structures, or by introducing a post-synthesis modification step with a stabilizing reagent. This post synthesis modification step consists of silylation procedures, that are either aiming at a thickening of the pore wall (mechanical stability) or at a partial hydrophobization of the surface (improving both mechanical and hydrothermal stability). Hereby, secondary anchoring groups are created which are interesting for catalytic activation. Furthermore, with this treatment the leaching of the active centers (metal oxides) is reduced to almost zero, even in liquid water. Recently, we have developed an entirely new material, called PHMTS (Plugged Hexagonal Mesoporous Templated Silica). The material consists of hexagonally packed cylindrical pores, with large pore widths (6-8 nm) and thick pore walls (3-4 nm). The pore walls themselves are perforated with micropores. Moreover, microporous silica plugs exist inside the mesopores, resulting in a unique nitrogen desorption isotherm and unprecedented possibilities for adsorption (controlled desorption), encapsulation and catalysis. (author)

Air, aqueous and thermal stabilities of Ce3+ ions in cerium oxide nanoparticle layers with substrates

KAUST Repository

Naganuma, Tamaki

2014-01-01

Abundant oxygen vacancies coexisting with Ce3+ ions in fluorite cerium oxide nanoparticles (CNPs) have the potential to enhance catalytic ability, but the ratio of unstable Ce3+ ions in CNPs is typically low. Our recent work, however, demonstrated that the abundant Ce3+ ions created in cerium oxide nanoparticle layers (CNPLs) by Ar ion irradiation were stable in air at room temperature. Ce valence states in CNPs correlate with the catalytic ability that involves redox reactions between Ce3+ and Ce4+ ions in given application environments (e.g. high temperature in carbon monoxide gas conversion and immersion conditions in biomedical applications). To better understand the mechanism by which Ce3+ ions achieve stability in CNPLs, we examined (i) extra-long air-stability, (ii) thermal stability up to 500 °C, and (iii) aqueous stability of Ce 3+ ions in water, buffer solution and cell culture medium. It is noteworthy that air-stability of Ce3+ ions in CNPLs persisted for more than 1 year. Thermal stability results showed that oxidation of Ce 3+ to Ce4+ occurred at 350 °C in air. Highly concentrated Ce3+ ions in ultra-thin CNPLs slowly oxidized in water within 1 day, but stability was improved in the cell culture medium. Ce 3+ stability of CNPLs immersed in the medium was associated with phosphorus adsorption on the Ce3+ sites. This study also illuminates the potential interaction mechanisms of stable Ce3+ ions in CNPLs. These findings could be utilized to understand catalytic mechanisms of CNPs with abundant oxygen vacancies in their application environments. © The Royal Society of Chemistry 2014.

Comparative study of the interfaces of graphene and hexagonal boron nitride with silver

DEFF Research Database (Denmark)

Garnica, Manuela; Schwarz, Martin; Ducke, Jacob

2016-01-01

Silver opens up interesting perspectives in the fabrication of complex systems based on heteroepitaxial layers after the growth of a silicene layer on its (111) face has been proposed. In this work we explore different synthesis methods of hexagonal boron nitride (h-BN) and graphene sheets on sil...

In situ hydrothermal crystallization of hexagonal hydroxyapatite tubes from yttrium ion-doped hydroxyapatite by the Kirkendall effect

International Nuclear Information System (INIS)

Li, Chengfeng; Ge, Xiaolu; Li, Guochang; Lu, Hao; Ding, Rui

2014-01-01

An in situ hydrothermal crystallization method with presence of glutamic acid, urea and yttrium ions was employed to fabricate hexagonal hydroxyapatite (HAp, Ca 5 (PO 4 ) 3 (OH)) tubes with length of 200 nm–1 μm. Firstly, yttrium ion-doped HAp (Y-HAp, Ca 5−x Y x (PO 4 ) 3 (OH)) was synthesized after hydrolysis of urea and HPO 4 2− ions at 100 °C with a dwell time of 24 h. The shift of X-ray diffraction peaks of HAp to high angle was caused the substitution of Ca 2+ ions by small-sized Y 3+ ions. At 160 °C, further hydrolysis reactions of urea and HPO 4 2− ions resulted in the generation of ample OH − and PO 4 3− ions, which provided a high chemical potential for the dissolution of Y-HAp and recrystallization of HAp and YPO 4 . Finally, HAp tubes were formed in situ on Y-HAp according to the Kirkendall effect as a result of the difference of diffusion rate of cations (Ca 2+ ions, outward and slow) and anions (OH − and PO 4 3− ions, inward and fast). The formation process of HAp tube was simulated by the encapsulation of fluorescein molecules in precipitates. Photoluminescence properties were enhanced for HAp tubes with thick and dense walls. This novel tubular material could find wide applications as carriers of drugs, dyes and catalysts. - Highlights: • Hexagonal HAp tubes with adjustable sizes are prepared by a hydrothermal method. • A dissolution-recrystallization process occurs during hydrothermal treatment. • The formation mechanism is explained by the Kirkendall effect. • The crystallization is simulated by the encapsulation and release of fluorescein

Method of stabilizing Nb3Sn superconducting foils

International Nuclear Information System (INIS)

Kruzliak, J.; Lences, P.; Allarova, H.

1982-01-01

The stabilization of niobium-tin Nb 3 Sn superconducting foils with copper is carried out by deposition or by diffusion in pure copper or in a tin bath containing different copper levels, with the surface etched or unetched. The foils are covered with a copper film at a temperature of 300 to 5O0 degC using a tin solder, spread on a copper, silver or nickel layer deposited on the foil surface from solutions for electroless plating. The bond between the surface of the superconducting foil and the electroless plated metal layer is annealed in a controlled atmosphere or in a vacuum at a temperature of 200 to 500 degC for over 20 to 60 minutes. The copper stabilization layer can also be produced electrolytically. (J.B.)

Reticular Chemistry at Its Best: Directed Assembly of Hexagonal Building Units into the Awaited Metal-Organic Framework with the Intricate Polybenzene Topology, pbz-MOF

KAUST Repository

Alezi, Dalal

2016-10-05

The ability to direct the assembly of hexagonal building units offers great prospective to construct the awaited and looked-for hypothetical polybenzene (pbz) or “cubic graphite” structure, described 70 years ago. Here, we demonstrate the successful use of reticular chemistry as an appropriate strategy for the design and deliberate construction of a zirconium-based metal–organic framework (MOF) with the intricate pbz underlying net topology. The judicious selection of the perquisite hexagonal building units, six connected organic and inorganic building blocks, allowed the formation of the pbz-MOF-1, the first example of a Zr(IV)-based MOF with pbz topology. Prominently, pbz-MOF-1 is highly porous, with associated pore size and pore volume of 13 Å and 0.99 cm3 g–1, respectively, and offers high gravimetric and volumetric methane storage capacities (0.23 g g–1 and 210.4 cm3 (STP) cm–3 at 80 bar). Notably, the pbz-MOF-1 pore system permits the attainment of one of the highest CH4 adsorbed phase density enhancements at high pressures (0.15 and 0.21 g cm–3 at 35 and 65 bar, respectively) as compared to benchmark microporous MOFs.

Reticular Chemistry at Its Best: Directed Assembly of Hexagonal Building Units into the Awaited Metal-Organic Framework with the Intricate Polybenzene Topology, pbz-MOF

KAUST Repository

Alezi, Dalal; Spanopoulos, Ioannis; Tsangarakis, Constantinos; Shkurenko, Aleksander; Adil, Karim; Belmabkhout, Youssef; O'Keeffe, Michael; Eddaoudi, Mohamed; Trikalitis, Pantelis N.

2016-01-01

The ability to direct the assembly of hexagonal building units offers great prospective to construct the awaited and looked-for hypothetical polybenzene (pbz) or “cubic graphite” structure, described 70 years ago. Here, we demonstrate the successful use of reticular chemistry as an appropriate strategy for the design and deliberate construction of a zirconium-based metal–organic framework (MOF) with the intricate pbz underlying net topology. The judicious selection of the perquisite hexagonal building units, six connected organic and inorganic building blocks, allowed the formation of the pbz-MOF-1, the first example of a Zr(IV)-based MOF with pbz topology. Prominently, pbz-MOF-1 is highly porous, with associated pore size and pore volume of 13 Å and 0.99 cm3 g–1, respectively, and offers high gravimetric and volumetric methane storage capacities (0.23 g g–1 and 210.4 cm3 (STP) cm–3 at 80 bar). Notably, the pbz-MOF-1 pore system permits the attainment of one of the highest CH4 adsorbed phase density enhancements at high pressures (0.15 and 0.21 g cm–3 at 35 and 65 bar, respectively) as compared to benchmark microporous MOFs.

Electronic structure of superlattices of graphene and hexagonal boron nitride

KAUST Repository

Kaloni, Thaneshwor P.

2011-11-14

We study the electronic structure of superlattices consisting of graphene and hexagonal boron nitride slabs, using ab initio density functional theory. We find that the system favors a short C–B bond length at the interface between the two component materials. A sizeable band gap at the Dirac point is opened for superlattices with single graphene layers but not for superlattices with graphene bilayers. The system is promising for applications in electronic devices such as field effect transistors and metal-oxide semiconductors.

Electronic structure of superlattices of graphene and hexagonal boron nitride

KAUST Repository

Kaloni, Thaneshwor P.; Cheng, Yingchun; Schwingenschlö gl, Udo

2011-01-01

We study the electronic structure of superlattices consisting of graphene and hexagonal boron nitride slabs, using ab initio density functional theory. We find that the system favors a short C–B bond length at the interface between the two component materials. A sizeable band gap at the Dirac point is opened for superlattices with single graphene layers but not for superlattices with graphene bilayers. The system is promising for applications in electronic devices such as field effect transistors and metal-oxide semiconductors.

Photoluminescence of Hexagonal ZnO Nanorods Hydrothermally Grown on Zn Foils in KOH Solutions with Different Values of Basicity

Directory of Open Access Journals (Sweden)

Nuengruethai Ekthammathat

2013-01-01

Full Text Available Aligned hexagonal ZnO nanorods on pure Zn foils were hydrothermally synthesized in 30 mL solutions containing 0.05–0.50 g KOH. The products were characterized by X-ray diffraction (XRD, scanning electron microscopy (SEM, transmission electron microscopy (TEM, and photoluminescence (PL spectroscopy. In this research, wurtzite hexagonal ZnO nanorods grown along the [002] direction with green light emission at 541 nm caused by singly ionized oxygen vacancies inside were detected.

Investigation of Structural and Electronic Properties of CH3NH3PbI3 Stabilized by Varying Concentrations of Poly(Methyl Methacrylate (PMMA

Directory of Open Access Journals (Sweden)

Celline Awino

2017-08-01

Full Text Available Studies have shown that perovskites have a high potential of outdoing silicon based solar cells in terms of solar energy conversion, but their rate of degradation is also high. This study reports on improvement on the stability of CH3NH3PbI3 by passivating it with polymethylmethacrylate (PMMA. Structural and electronic properties of CH3NH3PbI3 stabilized by polymethylmethacrylate (PMMA were investigated by varying concentrations of PMMA in the polymer solutions. Stability tests were performed over a period of time using modulated surface photovoltage (SPV spectroscopy, X-ray diffraction (XRD, and photoluminescence (PL measurements. The XRD patterns confirm the tetragonal structure of the deposited CH3NH3PbI3 for every concentration of PMMA. Furthermore, CH3NH3PbI3 coated with 40 mg/mL of PMMA did not show any impurity phase even after storage in air for 43 days. The Tauc gap (ETauc determined on the basis of the in-phase SPV spectra was found in the range from 1.585 to 1.62 eV for the samples stored during initial days, but shifted towards lower energies as the storage time increased. This can be proposed to be due to different chemical reactions between CH3NH3PbI3/PMMA interfaces and air. PL intensity increased with increasing concentration of PMMA except for the perovskite coated with 40 mg/mL of PMMA. PL quenching in the perovskite coated with 40 mg/mL of PMMA can be interpreted as fast electron transfer towards the substrate in the sample. This study shows that, with an optimum concentration of PMMA coating on CH3NH3PbI3, the lifetime and hence stability on electrical and structural behavior of CH3NH3PbI3 is improved.

Toward the Fabrication of Advanced Nanofiltration Membranes by Controlling Morphologies and Mesochannel Orientations of Hexagonal Lyotropic Liquid Crystals

Directory of Open Access Journals (Sweden)

Guang Wang

2017-07-01

Full Text Available Water scarcity has been recognized as one of the major threats to human activity, and, therefore, water purification technologies are increasingly drawing attention worldwide. Nanofiltration (NF membrane technology has been proven to be an efficient and cost-effective way in terms of the size and continuity of the nanostructure. Using a template based on hexagonal lyotropic liquid crystals (LLCs and partitioning monomer units within this structure for subsequent photo-polymerisation presents a unique path for the fabrication of NF membranes, potentially producing pores of uniform size, ranging from 1 to 5 nm, and large surface areas. The subsequent orientation of this pore network in a direction normal to a flat polymer film that provides ideal transport properties associated with continuous pores running through the membrane has been achieved by the orientation of hexagonal LLCs through various strategies. This review presents the current progresses on the strategies for structure retention from a hexagonal LLCs template and the up-to-date techniques used for the reorientation of mesochanels for continuity through the whole membrane.