Direct detection of metal-insulator phase transitions using the modified Backus-Gilbert method

NASA Astrophysics Data System (ADS)

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

2018-03-01

The detection of the (semi)metal-insulator phase transition can be extremely difficult if the local order parameter which characterizes the ordered phase is unknown. In some cases, it is even impossible to define a local order parameter: the most prominent example of such system is the spin liquid state. This state was proposed to exist in the Hubbard model on the hexagonal lattice in a region between the semimetal phase and the antiferromagnetic insulator phase. The existence of this phase has been the subject of a long debate. In order to detect these exotic phases we must use alternative methods to those used for more familiar examples of spontaneous symmetry breaking. We have modified the Backus-Gilbert method of analytic continuation which was previously used in the calculation of the pion quasiparticle mass in lattice QCD. The modification of the method consists of the introduction of the Tikhonov regularization scheme which was used to treat the ill-conditioned kernel. This modified Backus-Gilbert method is applied to the Euclidean propagators in momentum space calculated using the hybrid Monte Carlo algorithm. In this way, it is possible to reconstruct the full dispersion relation and to estimate the mass gap, which is a direct signal of the transition to the insulating state. We demonstrate the utility of this method in our calculations for the Hubbard model on the hexagonal lattice. We also apply the method to the metal-insulator phase transition in the Hubbard-Coulomb model on the square lattice.

Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

DOE PAGES

Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

2016-01-14

We consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. Furthermore, we quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilitiesmore » to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.« less

Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

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

Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

We consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. Furthermore, we quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilitiesmore » to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.« less

Detector shape in hexagonal sampling grids

NASA Astrophysics Data System (ADS)

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

2001-12-01

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

Graphene-hexagonal boron nitride resonant tunneling diodes as high-frequency oscillators

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

Gaskell, J.; Fromhold, T. M.; Greenaway, M. T.

We assess the potential of two-terminal graphene-hexagonal boron nitride-graphene resonant tunneling diodes as high-frequency oscillators, using self-consistent quantum transport and electrostatic simulations to determine the time-dependent response of the diodes in a resonant circuit. We quantify how the frequency and power of the current oscillations depend on the diode and circuit parameters including the doping of the graphene electrodes, device geometry, alignment of the graphene lattices, and the circuit impedances. Our results indicate that current oscillations with frequencies of up to several hundred GHz should be achievable.

Experimental evidence for a chiral symmetry-breaking mechanism in aspartic acid: Lattice and sub-lattice matching

NASA Astrophysics Data System (ADS)

Teschke, Omar; Soares, David Mendez

2017-10-01

A mother crystal formed from a transient molecular structure of (D+L) aspartic acid in solution is reported. Hexagonal structures with a lattice constant of 1.04 nm were crystallized from a solution in which three aspartic acid species coexist: right- and left-handed enantiomorphs, denoted D-aspartic and L-aspartic, respectively, and transitory (D+L) aspartic acid specie. Atomic force microscopy images of the crystalline deposits reveal domains of the transitory (D+L) aspartic acid crystal forming the substrate deposit on silicon wafers, and on top of this hexagonal lattice only L-aspartic acid is observed to conform and crystallize. A preferential crystallization mechanism is then observed for (D+L) aspartic acid crystals that seed only L-aspartic deposits by the geometrical matching of their multiple hexagonal lattice structures with periodicities of 1.04 nm and 0.52 nm, respectively.

Novel high pressure hexagonal OsB2 by mechanochemistry

NASA Astrophysics Data System (ADS)

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

2014-07-01

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

Magnetic ground state of the multiferroic hexagonal LuFe O3

NASA Astrophysics Data System (ADS)

Suresh, Pittala; Vijaya Laxmi, K.; Bera, A. K.; Yusuf, S. M.; Chittari, Bheema Lingam; Jung, Jeil; Anil Kumar, P. S.

2018-05-01

The structural, electric, and magnetic properties of bulk hexagonal LuFe O3 are investigated. Single phase hexagonal LuFe O3 has been successfully stabilized in the bulk form without any doping by sol-gel method. The hexagonal crystal structure with P 63c m space group has been confirmed by x-ray-diffraction, neutron-diffraction, and Raman spectroscopy study at room temperature. Neutron diffraction confirms the hexagonal phase of LuFe O3 persists down to 6 K. Further, the x-ray photoelectron spectroscopy established the 3+ oxidation state of Fe ions. The temperature-dependent magnetic dc susceptibility, specific heat, and neutron-diffraction studies confirm an antiferromagnetic ordering below the Néel temperature (TN)˜130 K . Analysis of magnetic neutron-diffraction patterns reveals an in-plane (a b -plane) 120∘ antiferromagnetic structure, characterized by a propagation vector k =(0 0 0 ) with an ordered moment of 2.84 μB/F e3 + at 6 K. The 120∘ antifferomagnetic ordering is further confirmed by spin-orbit coupling density functional theory calculations. The on-site coulomb interaction (U ) and Hund's parameter (JH) on Fe atoms reproduced the neutron-diffraction Γ1 spin pattern among the Fe atoms. P -E loop measurements at room temperature confirm an intrinsic ferroelectricity of the sample with remnant polarization Pr˜0.18 μ C /c m2 . A clear anomaly in the dielectric data is observed at ˜TN revealing the presence of magnetoelectric coupling. A change in the lattice constants at TN has also been found, indicating the presence of a strong magnetoelastic coupling. Thus a coupling between lattice, electric, and magnetic degrees of freedom is established in bulk hexagonal LuFe O3 .

Bandgaps and directional properties of two-dimensional square beam-like zigzag lattices

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose four kinds of two-dimensional square beam-like zigzag lattice structures and study their bandgaps and directional propagation of elastic waves. The band structures are calculated by using the finite element method. Both the in-plane and out-of-plane waves are investigated simultaneously via the three-dimensional Euler beam elements. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. The effects of the geometry parameters of the xy- and z-zigzag lattices on the bandgaps are investigated and discussed. Multiple complete bandgaps are found owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the periodic systems. The deformed displacement fields of the harmonic responses of a finite lattice structure subjected to harmonic loads at different positions are illustrated to show the directional wave propagation. An extension of the proposed concept to the hexagonal lattices is also presented. The research work in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

A hexagonal orthogonal-oriented pyramid as a model of image representation in visual cortex

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Ahumada, Albert J., Jr.

1989-01-01

Retinal ganglion cells represent the visual image with a spatial code, in which each cell conveys information about a small region in the image. In contrast, cells of the primary visual cortex use a hybrid space-frequency code in which each cell conveys information about a region that is local in space, spatial frequency, and orientation. A mathematical model for this transformation is described. The hexagonal orthogonal-oriented quadrature pyramid (HOP) transform, which operates on a hexagonal input lattice, uses basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The basis functions, which are generated from seven basic types through a recursive process, form an image code of the pyramid type. The seven basis functions, six bandpass and one low-pass, occupy a point and a hexagon of six nearest neighbors on a hexagonal lattice. The six bandpass basis functions consist of three with even symmetry, and three with odd symmetry. At the lowest level, the inputs are image samples. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing square root of 7 larger than the previous level, so that the number of coefficients is reduced by a factor of seven at each level. In the biological model, the input lattice is the retinal ganglion cell array. The resulting scheme provides a compact, efficient code of the image and generates receptive fields that resemble those of the primary visual cortex.

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

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

Dietz, Barbara; Iachello, Francesco; Macek, Michal

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

DOE PAGES

Dietz, Barbara; Iachello, Francesco; Macek, Michal

2017-08-07

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals.

PubMed

de Gelder, R; Janner, A

2005-06-01

The frequency distributions of monoclinic crystals as a function of the lattice-parameter ratios resemble the corresponding ones of orthorhombic crystals: an exponential component, with more or less pronounced sharp peaks, with in general the most important peak at the ratio value 1. In addition, the distribution as a function of the monoclinic angle beta has a sharp peak at 90 degrees and decreases sensibly at larger angles. Similar behavior is observed for the three triclinic angular parameters alpha, beta and gamma, with characteristic differences between the organic and metal-organic, bio-macromolecular and inorganic crystals, respectively. The general behavior observed for the hexagonal, tetragonal, orthorhombic, monoclinic and triclinic crystals {in the first part of this series [de Gelder & Janner (2005). Acta Cryst. B61, 287-295] and in the present case} is summarized and commented. The data involved represent 366 800 crystals, with lattice parameters taken from the Cambridge Structural Database, CSD (294 400 entries), the Protein Data Bank, PDB (18 800 entries), and the Inorganic Crystal Structure Database, ICSD (53 600 entries). A new general structural principle is suggested.

Lattice distortions in GaN on sapphire using the CBED-HOLZ technique.

PubMed

Sridhara Rao, D V; McLaughlin, K; Kappers, M J; Humphreys, C J

2009-09-01

The convergent beam electron diffraction (CBED) methodology was developed to investigate the lattice distortions in wurtzite gallium nitride (GaN) from a single zone-axis pattern. The methodology enabled quantitative measurements of lattice distortions (alpha, beta, gamma and c) in transmission electron microscope (TEM) specimens of a GaN film grown on (0,0,0,1) sapphire by metal-organic vapour-phase epitaxy. The CBED patterns were obtained at different distances from the GaN/sapphire interface. The results show that GaN is triclinic above the interface with an increased lattice parameter c. At 0.85 microm from the interface, alpha=90 degrees , beta=8905 degrees and gamma=11966 degrees . The GaN lattice relaxes steadily back to hexagonal further away from the sapphire substrate. The GaN distortions are mainly confined to the initial stages of growth involving the growth and the coalescence of 3D GaN islands.

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

Velten, Sven; Streubel, Robert; Farhan, Alan

We report a magnetic X-ray microscopy study of the pattern formation of circulation in arrays of magnetic vortices ordered in a hexagonal and a honeycomb lattice. In the honeycomb lattice, we observe at remanence an ordered phase of alternating circulations, whereas in the hexagonal lattice, small regions of alternating lines form. A variation in the edge-to-edge distance shows that the size of those regions scales with the magnetostatic interaction. Micromagnetic simulations reveal that the patterns result from the formation of flux closure states during the nucleation process.

Phonons and superconductivity in fcc and dhcp lanthanum

NASA Astrophysics Data System (ADS)

Baǧcı, S.; Tütüncü, H. M.; Duman, S.; Srivastava, G. P.

2010-04-01

We have investigated the structural and electronic properties of lanthanum in the face-centered-cubic (fcc) and double hexagonal-close-packed (dhcp) phases using a generalized gradient approximation of the density functional theory and the ab initio pseudopotential method. It is found that double hexagonal-close-packed is the more stable phase for lanthanum. Differences in the density of states at the Fermi level between these two phases are pointed out and discussed in detail. Using the calculated lattice constant and electronic band structure for both phases, a linear response approach based on the density functional theory has been applied to study phonon modes, polarization characteristics of phonon modes, and electron-phonon interaction. Our phonon results show a softening behavior of the transverse acoustic branch along the Γ-L direction and the Γ-M direction for face-centered-cubic and double hexagonal-close-packed phases, respectively. Thus, the transverse-phonon linewidth shows a maximum at the zone boundary M(L) for the double hexagonal-close-packed phase (face-centered-cubic phase), where the transverse-phonon branch exhibits a dip. The electron-phonon coupling parameter λ is found to be 0.97 (1.06) for the double hexagonal-close-packed phase (face-centered-cubic phase), and the superconducting critical temperature is estimated to be 4.87 (dhcp) and 5.88 K (fcc), in good agreement with experimental values of around 5.0 (dhcp) and 6.0 K (fcc). A few superconducting parameters for the double hexagonal-close-packed phase have been calculated and compared with available theoretical and experimental results. Furthermore, the calculated superconducting parameters for both phases are compared between each other in detail.

Ab initio study of the structural, vibrational and thermal properties of Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Odhiambo, Henry; Othieno, Herick

2015-05-01

The structural, vibrational and thermal properties of hexagonal as well as cubic Ge2Sb2Te5 (GST) have been calculated from first principles. The relative stability of the possible stacking sequences of hexagonal GST has been confirmed to depend on the choice for the exchange-correlation (XC) energy functional. It is apparent that without the inclusion of the Te 4d orbitals in the valence states, the lattice parameters can be underestimated by as much as 3.9% compared to experiment and all-electron calculations. From phonon dispersion curves, it has been confirmed that the hexagonal phase is, indeed, stable whereas the cubic phase is metastable. In particular, calculations based on the quasi-harmonic approximation (QHA) reveal an extra heat capacity beyond the Dulong-Petit limit at high temperatures for both hexagonal and cubic GST. Moreover, cubic GST exhibits a residual entropy at 0 K, in agreement with experimental studies which attribute this phenomenon to substitutional disorder on the Sb/Ge/v sublattice.

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

NASA Astrophysics Data System (ADS)

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.

Elastic moduli of the distorted Kagome-lattice ferromagnet Nd3Ru4Al12

NASA Astrophysics Data System (ADS)

Suzuki, Takashi; Mizuno, Takuyou; Takezawa, Kohki; Kamikawa, Shuhei; Andreev, Alexander V.; Gorbunov, Denis I.; Henriques, Margarida S.; Ishii, Isao

2018-05-01

The distorted kagome-lattice compound Nd3Ru4Al12 has the hexagonal structure. This compound is reported as a ferromagnet in which spins are aligned along the c-axis with the Curie temperature TC = 39 K . The nature of localized f-electrons is expected in Nd3Ru4Al12, and magnetic anisotropy can be attributed to a crystal electric field (CEF) effect. We performed ultrasonic measurements on a Nd3Ru4Al12 single-crystalline sample in order to investigate the phase transition at TC and the CEF effect. All longitudinal and transverse elastic moduli increase monotonically with decreasing temperature, and no clear elastic softening due to a quadrupole interaction is detected under the hexagonal CEF. This result is in contrast to an isomorphic compound Dy3Ru4Al12 with a remarkable elastic softening of the transverse modulus C44. At the ferromagnetic phase transition, the moduli show obvious elastic anomalies, suggesting characteristic couplings between a strain and a magnetic order parameter.

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

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

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

STM/STS Study of LixCoO2 Single Crystals

NASA Astrophysics Data System (ADS)

Iwaya, Katsuya; Minato, Taketoshi; Miyoshi, Kiyotaka; Takeuchi, Jun; Kim, Yousoo; Hitosugi, Taro

2012-02-01

We have performed low temperature scanning tunneling microscopy/spectroscopy (STM/STS) measurements on LixCoO2 (x=0.66) single crystal surfaces. A (1x1) hexagonal lattice was clearly observed and found to be moved by changing bias-voltage polarity, indicating that this could be associated with Li ions on the surface. Under the (1x1) hexagonal lattice, we imaged almost randomly distributed bright dots that were strongly dependent on bias-voltage, with insulating spectroscopic features. Different area on the surface showed a (2x2) hexagonal lattice that could be related to an ordering of Co^3+ and Co^4+ ions. These results suggest the electronic structure of LixCoO2 surface is inhomogeneous possibly due to segregation of Li ions.

Rhombic organization of microvilli domains found in a cell model of the human intestine

PubMed Central

Grünebaum, Jonas; Schäfer, Marcus; Mulac, Dennis; Rehfeldt, Florian; Langer, Klaus; Kramer, Armin; Riethmüller, Christoph

2018-01-01

Symmetry is rarely found on cellular surfaces. An exception is the brush border of microvilli, which are essential for the proper function of transport epithelia. In a healthy intestine, they appear densely packed as a 2D-hexagonal lattice. For in vitro testing of intestinal transport the cell line Caco-2 has been established. As reported by electron microscopy, their microvilli arrange primarily in clusters developing secondly into a 2D-hexagonal lattice. Here, atomic force microscopy (AFM) was employed under aqueous buffer conditions on Caco-2 cells, which were cultivated on permeable filter membranes for optimum differentiation. For analysis, the exact position of each microvillus was detected by computer vision; subsequent Fourier transformation yielded the type of 2D-lattice. It was confirmed, that Caco-2 cells can build a hexagonal lattice of microvilli and form clusters. Moreover, a second type of arrangement was discovered, namely a rhombic lattice, which appeared at sub-maximal densities of microvilli with (29 ± 4) microvilli / μm2. Altogether, the findings indicate the existence of a yet undescribed pattern in cellular organization. PMID:29320535

Vortex circulation patterns in planar microdisk arrays

DOE PAGES

Velten, Sven; Streubel, Robert; Farhan, Alan; ...

2017-06-26

We report a magnetic X-ray microscopy study of the pattern formation of circulation in arrays of magnetic vortices ordered in a hexagonal and a honeycomb lattice. In the honeycomb lattice, we observe at remanence an ordered phase of alternating circulations, whereas in the hexagonal lattice, small regions of alternating lines form. A variation in the edge-to-edge distance shows that the size of those regions scales with the magnetostatic interaction. Micromagnetic simulations reveal that the patterns result from the formation of flux closure states during the nucleation process.

Preparation and X-Ray diffraction studies of curium hydrides

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

Gibson, J.K.; Maire, R.G.

Curium hydrides were prepared by reaction of curium-248 metal with hydrogen and characterized by X-ray powder diffraction. Several of the syntheses resulted in a hexagonal compound with average lattice parameters of a/sub 0/ = 0.3769(8) nm and c/sub 0/ = 0.6732(12) nm. These products are considere to be CmH/sub 3//sup -//sub 8/ by analogy with the behavior of lanthanide-hydrogen and lighter actinide-hydrogen systems. Face-centered cubic products with an average lattice parameter of a/sub 0/ = 0.5322(4) nm were obtained from other curium hydride preparations. This parameter is slightly smaller than that reported previously for cubic curium dihydride, CmH /SUB 2-x/more » (B.M. Bansal and D. Damien. Inorg. Nucl. Chem. Lett. 6 603, 1970). The present results established a continuation of typical heavy trivalent lanthanidelike behavior of the transuranium actinide-hydrogen systems through curium.« less

Preparation and X-ray diffraction studies of curium hydrides

NASA Astrophysics Data System (ADS)

Gibson, J. K.; Haire, R. G.

1985-10-01

Curium hydrides were prepared by reaction of curium-248 metal with hydrogen and characterized by X-ray powder diffraction. Several of the syntheses resulted in a hexagonal compound with average lattice parameters of a0 = 0.3769(8) nm and c0 = 0.6732(12) nm. These products are considered to be CmH 3-δ by analogy with the behavior of lanthanide-hydrogen and lighter actinide-hydrogen systems. Face-centered cubic products with an average lattice parameter of a0 = 0.5322(4) nm were obtained from other curium hydride preparations. This parameter is slightly smaller than that reported previously for cubic curium dihydride, CmH 2+ x (B. M. Bansal and D. Damien, Inorg. Nucl. Chem. Lett., 6, 603, 1970). The present results established a continuation of typical heavy trivalent lanthanide-like behavior of the transuranium actinide-hydrogen systems through curium.

Crystallography of ordered colloids using optical microscopy. 2. Divergent-beam technique.

PubMed

Rogers, Richard B; Lagerlöf, K Peter D

2008-04-10

A technique has been developed to extract quantitative crystallographic data from randomly oriented colloidal crystals using a divergent-beam approach. This technique was tested on a series of diverse experimental images of colloidal crystals formed from monodisperse suspensions of sterically stabilized poly-(methyl methacrylate) spheres suspended in organic index-matching solvents. Complete sets of reciprocal lattice basis vectors were extracted in all but one case. When data extraction was successful, results appeared to be accurate to about 1% for lattice parameters and to within approximately 2 degrees for orientation. This approach is easier to implement than a previously developed parallel-beam approach with the drawback that the divergent-beam approach is not as robust in certain situations with random hexagonal close-packed crystals. The two techniques are therefore complimentary to each other, and between them it should be possible to extract quantitative crystallographic data with a conventional optical microscope from any closely index-matched colloidal crystal whose lattice parameters are compatible with visible wavelengths.

Parasol cell mosaics are unlikely to drive the formation of structured orientation maps in primary visual cortex.

PubMed

Hore, Victoria R A; Troy, John B; Eglen, Stephen J

2012-11-01

The receptive fields of on- and off-center parasol cell mosaics independently tile the retina to ensure efficient sampling of visual space. A recent theoretical model represented the on- and off-center mosaics by noisy hexagonal lattices of slightly different density. When the two lattices are overlaid, long-range Moiré interference patterns are generated. These Moiré interference patterns have been suggested to drive the formation of highly structured orientation maps in visual cortex. Here, we show that noisy hexagonal lattices do not capture the spatial statistics of parasol cell mosaics. An alternative model based upon local exclusion zones, termed as the pairwise interaction point process (PIPP) model, generates patterns that are statistically indistinguishable from parasol cell mosaics. A key difference between the PIPP model and the hexagonal lattice model is that the PIPP model does not generate Moiré interference patterns, and hence stimulated orientation maps do not show any hexagonal structure. Finally, we estimate the spatial extent of spatial correlations in parasol cell mosaics to be only 200-350 μm, far less than that required to generate Moiré interference. We conclude that parasol cell mosaics are too disordered to drive the formation of highly structured orientation maps in visual cortex.

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

DOE PAGES

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

2017-04-07

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

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

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.

Magnetic transition in Y-site doped multiferroic YMnO3

NASA Astrophysics Data System (ADS)

Thakur, Rajesh K.; Thakur, Rasna; Gaur, N. K.

2016-05-01

We have synthesized polycrystalline hexagonal Y1-xSrxMnO3 (x=0.02, 0.1) compounds by using conventional solid state reaction method. The detailed structural investigations are carried out by using XRD studies which reveals the single phase formation of the reported compounds with hexagonal structure and space group P63cm (JCPDS: 25-1079). Further the XRD data of reported compounds were analyzed by RIETVELD (FULLPROFF) method which shows the decrease in the lattice parameter with increasing concentration of divalent strontium to Y-site. The observed pointed kinks in the specific heat study are indicative of the probable coupling in between the electric and magnetic orders in this class of materials. The reported systematic specific heat studies shows that the antiferromagnetic (AFM) transition temperature (TN) shifts to higher value with increasing concentration of Sr2+ ion in the YMnO3 compound which is attributed to the enhanced lattice contribution to the specific heat in the this compound. The present compound shows the independence of specific heat and magnetic transition temperature with applied magnetic field of 8T and 12T.

Synthesis and properties of Rb2GeF6:Mn4+ red-emitting phosphors

NASA Astrophysics Data System (ADS)

Sakurai, Shono; Nakamura, Toshihiro; Adachi, Sadao

2018-02-01

Rb2GeF6:Mn4+ red-emitting phosphors were synthesized by coprecipitation and their structural and optical properties were investigated by laser microscopy observation, X-ray diffraction (XRD) analysis, photoluminescence (PL) analysis, PL excitation (PLE) spectroscopy, and PL decay measurement. Single-crystalline ingots in the form of a hexagonal pyramid were prepared with a basal plane diameter of ˜2 mm. The XRD analysis suggested that Rb2GeF6 crystallizes in the hexagonal structure (C6v4 = P63mc) with a = 0.5955 nm and c = 0.9672 nm. The phosphor exhibited the strong Mn4+-related zero-phonon line (ZPL) emission peak typically observed in host crystals with piezoelectrically active lattices such as a hexagonal lattice. The quantum efficiencies of the bulk ingot and powdered samples were 87 and 74%, respectively, with nearly the same luminescence decay time of ˜6 ms. The exact ZPL energies and related crystal-field and Racah parameters were obtained from the PL and PLE spectra by Franck-Condon analysis. Temperature-dependent PL intensities were analyzed from T = 20 to 500 K using a thermal quenching model by considering Bose-Einstein phonon statistics. A comparative discussion on the phosphor properties of Rb2GeF6:Mn4+ and Rb2MF6:Mn4+ with M = Si and Ti was also given.

Dirac cones in isogonal hexagonal metallic structures

NASA Astrophysics Data System (ADS)

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.

Structural elucidation and magnetic behavior evaluation of Cu-Cr doped BaCo-X hexagonal ferrites

NASA Astrophysics Data System (ADS)

Azhar Khan, Muhammad; Hussain, Farhat; Rashid, Muhammad; Mahmood, Asif; Ramay, Shahid M.; Majeed, Abdul

2018-04-01

Ba2-xCuxCo2CryFe28-yO46 (x = 0.0, 0.1, 0.2, 0.3, 0.4, y = 0.0, 0.2, 0.4, 0.6, 0.8) X-type hexagonal ferrites were synthesized via micro-emulsion route. The techniques which were applied to characterize the prepared samples are as follows: X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Dielectric measurements and vibrating sample magnetometer (VSM). The structural parameters i.e. lattice constant (a, c), cell volume (V), X-ray density, bulk density and crystallite size of all the prepared samples were obtained using XRD analysis. The lattice parameters 'a' and 'c' increase from 5.875 Å to 5.934 Å and 83.367 Å to 83.990 Å respectively. The crystallite size of investigated samples lies in the range of 28-32 nm. The magnetic properties of all samples have been calculated by vibrating sample magnetometer (VSM) analysis. The increase in coercivity (Hc) was observed with the increase of doping contents. It was observed that the coercivity (Hc) of all prepared samples is inversely related to the crystalline size which reflects that all materials are super-paramagnetic. The dielectric parameters i.e. dielectric constant, dielectric loss, tangent loss etc were obtained in the frequency range of 1 MHz-3 GHz and followed the Maxwell-Wagner's model. The significant variation the dielectric parameters are observed with increasing frequency. The maximum Q value is obtained at ∼2 GHz due to which these materials are used for high frequency multilayer chip inductors.

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms.

PubMed

Leung, V Y F; Pijn, D R M; Schlatter, H; Torralbo-Campo, L; La Rooij, A L; Mulder, G B; Naber, J; Soudijn, M L; Tauschinsky, A; Abarbanel, C; Hadad, B; Golan, E; Folman, R; Spreeuw, R J C

2014-05-01

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined at an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold (87)Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.

Programming Self-Assembly of DNA Origami Honeycomb Two-Dimensional Lattices and Plasmonic Metamaterials.

PubMed

Wang, Pengfei; Gaitanaros, Stavros; Lee, Seungwoo; Bathe, Mark; Shih, William M; Ke, Yonggang

2016-06-22

Scaffolded DNA origami has proven to be a versatile method for generating functional nanostructures with prescribed sub-100 nm shapes. Programming DNA-origami tiles to form large-scale 2D lattices that span hundreds of nanometers to the micrometer scale could provide an enabling platform for diverse applications ranging from metamaterials to surface-based biophysical assays. Toward this end, here we design a family of hexagonal DNA-origami tiles using computer-aided design and demonstrate successful self-assembly of micrometer-scale 2D honeycomb lattices and tubes by controlling their geometric and mechanical properties including their interconnecting strands. Our results offer insight into programmed self-assembly of low-defect supra-molecular DNA-origami 2D lattices and tubes. In addition, we demonstrate that these DNA-origami hexagon tiles and honeycomb lattices are versatile platforms for assembling optical metamaterials via programmable spatial arrangement of gold nanoparticles (AuNPs) into cluster and superlattice geometries.

Convex lattice polygons of fixed area with perimeter-dependent weights.

PubMed

Rajesh, R; Dhar, Deepak

2005-01-01

We study fully convex polygons with a given area, and variable perimeter length on square and hexagonal lattices. We attach a weight tm to a convex polygon of perimeter m and show that the sum of weights of all polygons with a fixed area s varies as s(-theta(conv))eK(t)square root(s) for large s and t less than a critical threshold tc, where K(t) is a t-dependent constant, and theta(conv) is a critical exponent which does not change with t. Using heuristic arguments, we find that theta(conv) is 1/4 for the square lattice, but -1/4 for the hexagonal lattice. The reason for this unexpected nonuniversality of theta(conv) is traced to existence of sharp corners in the asymptotic shape of these polygons.

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

Hen, Itay; Karliner, Marek

We study the zero-temperature crystalline structure of baby Skyrmions by applying a full-field numerical minimization algorithm to baby Skyrmions placed inside different parallelogramic unit cells and imposing periodic boundary conditions. We find that within this setup, the minimal energy is obtained for the hexagonal lattice, and that in the resulting configuration the Skyrmion splits into quarter Skyrmions. In particular, we find that the energy in the hexagonal case is lower than the one obtained on the well-studied rectangular lattice, in which splitting into half Skyrmions is observed.

Surface exponents of trails in two dimensions at tricriticality: Computer simulation study

NASA Astrophysics Data System (ADS)

Meirovitch, H.; Chang, I. S.; Shapir, Y.

1989-09-01

Using the scanning simulation method, we study self-attracting trails (with energy ɛ per intersection) terminally attached to an im- penetrable linear boundary on a square lattice at their tricrital collapse transition. Our results for the exponents of the partition functions are γ1=0.634+/-0.025 (one end attached to the surface) and γ11=-0.44+/-0.02 (both ends attached). These values (with 95% significance limits) are within the error bars of the numerical estimates of Seno and Stella [Europhys. Lett. 7, 605 (1989)] for self-avoiding walks (SAW's) at the FTHETA-point on the same lattice. Our results, however, differ significantly from the exact values derived by Duplantier and Saleur for SAW's on a dilute hexagonal lattice at the FTHETA' point. The collapse temperature Tt and the tricritical growth parameter μ are very close to their analytic bounds -ɛ/kBTt=ln3 and μ=3.

Transition from two-dimensional photonic crystals to dielectric metasurfaces in the optical diffraction with a fine structure

PubMed Central

Rybin, Mikhail V.; Samusev, Kirill B.; Lukashenko, Stanislav Yu.; Kivshar, Yuri S.; Limonov, Mikhail F.

2016-01-01

We study experimentally a fine structure of the optical Laue diffraction from two-dimensional periodic photonic lattices. The periodic photonic lattices with the C4v square symmetry, orthogonal C2v symmetry, and hexagonal C6v symmetry are composed of submicron dielectric elements fabricated by the direct laser writing technique. We observe surprisingly strong optical diffraction from a finite number of elements that provides an excellent tool to determine not only the symmetry but also exact number of particles in the finite-length structure and the sample shape. Using different samples with orthogonal C2v symmetry and varying the lattice spacing, we observe experimentally a transition between the regime of multi-order diffraction, being typical for photonic crystals to the regime where only the zero-order diffraction can be observed, being is a clear fingerprint of dielectric metasurfaces characterized by effective parameters. PMID:27491952

Conformational studies of lithium phenyl stearate

NASA Astrophysics Data System (ADS)

Barron, Christopher

The structure and conformation of lithium phenyl stearate (and to a lesser extent, for comparative purposes, cadmium stearate) was investigated using Fourier transform infrared spectroscopy, and various modelling techniques. The infrared results for LiPS show that the aliphatic portion of the soap molecule is much more ordered at room temperature than had been expected, having only 0.62 and 0.60 gtg and gg defects per molecule respectively, where an isotropic chain would have 1.35 and 1.21 gtg and gg defects per chain respectively. As the temperature is increased the number of conformational defects increases continuously, until at <130°C the chain reaches an isotropic degree of disorder. At this point the phase transition begins, so the chain reaches liquid like disorder before the phase transition begins.Modelling of the phenyl stearic acid showed that the phenyl group was restricted to certain angle of rotation values, and that the bonds close to the phenyl group were prevented from attaining true rotational isomeric state conformations, gtg defects near the phenyl group were distorted only slightly from their usual angular position, and an additional band in the infrared spectrum of LiPS at 1363 cm-1 has been assigned to this distorted gtg/gtg' defect. The gg defects near the phenyl group have a much greater distortion (and energy) resulting in a much reduced probability of occurrence. The number of gg defects present at the phase transition (<130°C) was only 75% of that expected for an isotropic n-alkane of equivalent chain length, indicating that the four bonds nearest to the phenyl group have a reduced probability of forming a gg defect.The modelling of the ionic core of LiPS gives a reasonable estimate of between 5.6 to 7.1 A for the core radius. When this is used to calculate the hexagonal cylinder diameter, at room temperature, along with the average chain extension, it gives a value for the cylinder diameter of between 33.9 to 36.8A. The hexagonal lattice parameter determined by X-ray diffraction has a value 35.9A. Also after the LiPS sample has gone through the phase transition beginning at >130°C, the hexagonal lattice parameter is 31.4A while the cylinder diameter lies between 30.2 and 33.2A.Crystalline cadmium stearate was found to contain two crystal forms, orthorhombic which has lattice dimensions of a0=5.05A, b0=7.35A and c0=48.6A and the other eithermonoclinic or triclinic. In the reverse hexagonal phase, the cadmium stearate molecule behaves like an isotropic n-alkane of equivalent chain length. The model used to predict the core radius of divalent metal soaps gives rise to some inconsistencies: the cylinder diameter thus determined gives a result between 28.8A to 31.7A, while the lattice parameter determined by X-ray diffraction gives a value of 36.9A. The assumption that the n-carboxylate ions in a divalent metal soap behave like two independent monovalent metal ion soaps appears to be incorrect.

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms

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

Leung, V. Y. F.; Complex Photonic Systems; Pijn, D. R. M.

2014-05-15

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined atmore » an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold {sup 87}Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.« less

Magnetic transition in Y-site doped multiferroic YMnO{sub 3}

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

Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com; Thakur, Rasna, E-mail: rasnathakur@yahoo.com; Gaur, N. K., E-mail: srl-nkgaur@yahoo.co.in

2016-05-06

We have synthesized polycrystalline hexagonal Y{sub 1-x}Sr{sub x}MnO{sub 3} (x=0.02, 0.1) compounds by using conventional solid state reaction method. The detailed structural investigations are carried out by using XRD studies which reveals the single phase formation of the reported compounds with hexagonal structure and space group P6{sub 3}cm (JCPDS: 25-1079). Further the XRD data of reported compounds were analyzed by RIETVELD (FULLPROFF) method which shows the decrease in the lattice parameter with increasing concentration of divalent strontium to Y-site. The observed pointed kinks in the specific heat study are indicative of the probable coupling in between the electric and magneticmore » orders in this class of materials. The reported systematic specific heat studies shows that the antiferromagnetic (AFM) transition temperature (T{sub N}) shifts to higher value with increasing concentration of Sr{sup 2+} ion in the YMnO{sub 3} compound which is attributed to the enhanced lattice contribution to the specific heat in the this compound. The present compound shows the independence of specific heat and magnetic transition temperature with applied magnetic field of 8T and 12T.« less

Reconfigurable lattice mesh designs for programmable photonic processors.

PubMed

Pérez, Daniel; Gasulla, Ivana; Capmany, José; Soref, Richard A

2016-05-30

We propose and analyse two novel mesh design geometries for the implementation of tunable optical cores in programmable photonic processors. These geometries are the hexagonal and the triangular lattice. They are compared here to a previously proposed square mesh topology in terms of a series of figures of merit that account for metrics that are relevant to on-chip integration of the mesh. We find that that the hexagonal mesh is the most suitable option of the three considered for the implementation of the reconfigurable optical core in the programmable processor.

Strong and weak second-order topological insulators with hexagonal symmetry and ℤ3 index

NASA Astrophysics Data System (ADS)

Ezawa, Motohiko

2018-06-01

We propose second-order topological insulators (SOTIs) whose lattice structure has a hexagonal symmetry C6. We start with a three-dimensional weak topological insulator constructed on a stacked triangular lattice, which has only side topological surface states. We then introduce an additional mass term which gaps out the side surface states but preserves the hinge states. The resultant system is a three-dimensional SOTI. The bulk topological quantum number is shown to be the Z3 index protected by inversion time-reversal symmetry I T and rotoinversion symmetry I C6 . We obtain three phases: trivial, strong, and weak SOTI phases. We argue the origin of these two types of SOTIs. A hexagonal prism is a typical structure respecting these symmetries, where six topological hinge states emerge at the side. The building block is a hexagon in two dimensions, where topological corner states emerge at the six corners in the SOTI phase. Strong and weak SOTIs are obtained when the interlayer hopping interaction is strong and weak, respectively.

Liquid phase deposition synthesis of hexagonal molybdenum trioxide thin films

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

Deki, Shigehito; Beleke, Alexis Bienvenu; Kotani, Yuki

2009-09-15

Hexagonal molybdenum trioxide thin films with good crystallinity and high purity have been fabricated by the liquid phase deposition (LPD) technique using molybdic acid (H{sub 2}MoO{sub 4}) dissolved in 2.82% hydrofluoric acid (HF) and H{sub 3}BO{sub 3} as precursors. The crystal was found to belong to a hexagonal hydrate system MoO{sub 3}.nH{sub 2}O (napprox0.56). The unit cell lattice parameters are a=10.651 A, c=3.725 A and V=365.997 A{sup 3}. Scanning electron microscope (SEM) images of the as-deposited samples showed well-shaped hexagonal rods nuclei that grew and where the amount increased with increase in reaction time. X-ray photon electron spectroscopy (XPS) spectramore » showed a Gaussian shape of the doublet of Mo 3d core level, indicating the presence of Mo{sup 6+} oxidation state in the deposited films. The deposited films exhibited an electrochromic behavior by lithium intercalation and deintercalation, which resulted in coloration and bleaching of the film. Upon dehydration at about 450 deg. C, the hexagonal MoO{sub 3}.nH{sub 2}O was transformed into the thermodynamically stable orthorhombic phase. - Abstract: SEM photograph of typical h-MoO{sub 3}.nH{sub 2}O thin film nuclei obtained after 36 h at 40 deg. C by the LPD method. Display Omitted« less

A Realtime Active Feedback Control System For Coupled Nonlinear Chemical Oscillators

NASA Astrophysics Data System (ADS)

Tompkins, Nathan; Fraden, Seth

2012-02-01

We study the manipulation and control of oscillatory networks. As a model system we use an emulsion of Belousov-Zhabotinsky (BZ) oscillators packed on a hexagonal lattice. Each drop is observed and perturbed by a Programmable Illumination Microscope (PIM). The PIM allows us to track individual BZ oscillators, calculate the phase and order parameters of every drop, and selectively perturb specific drops with photo illumination, all in realtime. To date we have determined the native attractor patterns for drops in 1D arrays and 2D hexagonal packing as a function of coupling strength as well as determined methods to move the system from one attractor basin to another. Current work involves implementing these attractor control methods with our experimental system and future work will likely include implementing a model neural network for use with photo controllable BZ emulsions.

Effect of van der Waals interactions on the stability of SiC polytypes

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

Kawanishi, Sakiko, E-mail: s-kawa@tagen.tohoku.ac.jp; Mizoguchi, Teruyasu

2016-05-07

Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW forcemore » increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.« less

Self-assembled block copolymer-nanoparticle hybrids: interplay between enthalpy and entropy.

PubMed

Sarkar, Biswajit; Alexandridis, Paschalis

2012-11-13

The dispersion of nanoparticles in ordered block copolymer nanostructures can provide control over particle location and orientation, and pave the way for engineered nanomaterials that have enhanced mechanical, electrical, or optical properties. Fundamental questions pertaining to the role of enthalpic and entropic particle-polymer interactions remain open and motivate the present work. We consider here a system of 10.6 nm silica nanoparticles (NPs) dispersed in ordered cylinders formed by hydrated poly(ethylene oxide)-poly(propylene oxide) block copolymers (Pluronic P105: EO(37)PO(56)EO(37)). Protonation of silica was used to vary the NP-polymer enthalpic interactions, while polar organic solvents (glycerol, DMSO, ethanol, and DMF) were used to modulate the NP-polymer entropic interactions. The introduction of deprotonated NPs in the place of an equal mass of water did not affect the lattice parameter of the PEO-PPO-PEO block copolymer hexagonal lyotropic liquid crystalline structures. However, the dispersion of protonated NPs led to an increase in the lattice parameter, which was attributed to stronger NP-polymer hydrogen bonding (enthalpic) interactions. Dispersion of protonated NPs into cylindrical structures formed by Pluronic P105 in 80/20 water/organic solvents does not influence the lattice parameter, different from the case of protonated NP in plain water. Organic solvents appear to screen the NP-polymer hydrogen bonding interactions.

Quasi-random array imaging collimator

DOEpatents

Fenimore, E.E.

1980-08-20

A hexagonally shaped quasi-random no-two-holes-touching imaging collimator. The quasi-random array imaging collimator eliminates contamination from small angle off-axis rays by using a no-two-holes-touching pattern which simultaneously provides for a self-supporting array increasing throughput by elimination of a substrate. The present invention also provides maximum throughput using hexagonally shaped holes in a hexagonal lattice pattern for diffraction limited applications. Mosaicking is also disclosed for reducing fabrication effort.

Random array grid collimator

DOEpatents

Fenimore, E.E.

1980-08-22

A hexagonally shaped quasi-random no-two-holes touching grid collimator. The quasi-random array grid collimator eliminates contamination from small angle off-axis rays by using a no-two-holes-touching pattern which simultaneously provides for a self-supporting array increasng throughput by elimination of a substrate. The presentation invention also provides maximum throughput using hexagonally shaped holes in a hexagonal lattice pattern for diffraction limited applications. Mosaicking is also disclosed for reducing fabrication effort.

An exact solution for the steady state phase distribution in an array of oscillators coupled on a hexagonal lattice

NASA Technical Reports Server (NTRS)

Pogorzelski, Ronald J.

2004-01-01

When electronic oscillators are coupled to nearest neighbors to form an array on a hexagonal lattice, the planar phase distributions desired for excitation of a phased array antenna are not steady state solutions of the governing non-linear equations describing the system. Thus the steady state phase distribution deviates from planar. It is shown to be possible to obtain an exact solution for the steady state phase distribution and thus determine the deviation from the desired planar distribution as a function of beam steering angle.

Computational study of Ca, Sr and Ba under pressure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2006-05-01

A first-principles procedure for the calculation of equilibrium properties of crystals under hydrostatic pressure is applied to Ca, Sr and Ba. The procedure is based on minimizing the Gibbs free energy G (at zero temperature) with respect to the structure at a given pressure p, and hence does not require the equation of state to fix the pressure. The calculated lattice constants of Ca, Sr and Ba are shown to be generally closer to measured values than previous calculations using other procedures. In particular for Ba, where careful and extensive pressure data are available, the calculated lattice parameters fit measurements to about 1% in three different phases, both cubic and hexagonal. Rigid-lattice transition pressures between phases which come directly from the crossing of G(p) curves are not close to measured transition pressures. One reason is the need to include zero-point energy (ZPE) of vibration in G. The ZPE of cubic phases is calculated with a generalized Debye approximation and applied to Ca and Sr, where it produces significant shifts in transition pressures. An extensive tabulation is given of structural parameters and elastic constants from the literature, including both theoretical and experimental results.

In-situ X-ray diffraction study of phase transformations in the Am-O system

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

Lebreton, Florent, E-mail: florent.lebreton@cea.fr; GEMH, ENSCI, 87065 Limoges; Belin, Renaud C., E-mail: renaud.belin@cea.fr

2012-12-15

In the frame of minor actinides recycling, americium can be transmuted by adding it in UO{sub 2} or (U, Pu)O{sub 2} fuels. Americium oxides exhibiting a higher oxygen potential than U or Pu oxides, its addition alters the fuel properties. To comprehend its influence, a thorough knowledge of the Am-O phase equilibria diagram and of thermal expansion behavior is of main interest. Due to americium scarcity and high radiotoxicity, few experimental reports on this topic are available. Here we present in-situ high-temperature XRD results on the reduction from AmO{sub 2} to Am{sub 2}O{sub 3}. We show that fluorite (Fm-3m) AmO{submore » 2} is reduced to cubic (Ia-3) C Prime -type Am{sub 2}O{sub 3+{delta}}, and then into hexagonal (P6{sub 3}/mmc) A-type Am{sub 2}O{sub 3}, which remains stable up to 1840 K. We also demonstrate the transitional existence of the monoclinic (C2/m) B-type Am{sub 2}O{sub 3}. At last, we describe, for the first time, the thermal expansion behavior of the hexagonal Am{sub 2}O{sub 3} between room temperature and 1840 K. - Graphical abstract: Americium dioxide was in situ studied by high-temperature X-ray diffraction. First, fluorite AmO{sub 2} is reduced to cubic C Prime -type Am{sub 2}O{sub 3+{delta}} and then transforms into hexagonal A-type Am{sub 2}O{sub 3}, which remains stable up to 1840 K. Then, we demonstrate the transitional existence of monoclinic B-type Am{sub 2}O{sub 3}. At last, we describe, for the first time, the thermal expansion of A-type Am{sub 2}O{sub 3} between room temperature and 1840 K. This work may contribute to a better understanding of Am oxide behavior. Highlights: Black-Right-Pointing-Pointer We realize an in-situ high-temperature X-ray diffraction study on an AmO{sub 2} sample. Black-Right-Pointing-Pointer Fluorite AmO{sub 2} transforms to cubic Am{sub 2}O{sub 3+{delta}} and then to hexagonal Am{sub 2}O{sub 3}. Black-Right-Pointing-Pointer Little-known monoclinic Am{sub 2}O{sub 3} is observed during the cubic-to-hexagonal transition. Black-Right-Pointing-Pointer Lattice parameter thermal expansion of hexagonal Am{sub 2}O{sub 3} is given up to 1840 K. Black-Right-Pointing-Pointer We give additional data on AmO{sub 2} lattice parameter expansion under self-irradiation.« less

Studying topology and dynamical phase transitions with ultracold quantum gases in optical lattices

NASA Astrophysics Data System (ADS)

Sengstock, Klaus

Topological properties lie at the heart of many fascinating phenomena in solid-state systems such as quantum Hall systems or Chern insulators. The topology of the bands can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Using fermionic ultracold atoms in a hexagonal optical lattice, we engineered the Berry curvature of the Bloch bands using resonant driving and show a full momentum-resolved state tomography from which we obtain the Berry curvature and Chern number. Furthermore, we study the time-evolution of the many-body wavefunction after a sudden quench of the lattce parameters and observe the appearance, movement, and annihilation of vortices in reciprocal space. We identify their number as a dynamical topological order parameter, which suddenly changes its value at critical times. Our measurements constitute the first observation of a so called dynamical topological phase transition`, which we show to be a fruitful concept for the understanding of quantum dynamics far from equilibrium

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

PubMed Central

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

2015-01-01

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

Detecting the BCS pairing amplitude via a sudden lattice ramp in a honeycomb lattice

NASA Astrophysics Data System (ADS)

Tiesinga, Eite; Nuske, Marlon; Mathey, Ludwig

2016-05-01

We determine the exact time evolution of an initial Bardeen-Cooper-Schrieffer (BCS) state of ultra-cold atoms in a hexagonal optical lattice. The dynamical evolution is triggered by ramping the lattice potential up, such that the interaction strength Uf is much larger than the hopping amplitude Jf. The quench initiates collective oscillations with frequency | Uf | /(2 π) in the momentum occupation numbers and imprints an oscillating phase with the same frequency on the order parameter Δ. The latter is not reproduced by treating the time evolution in mean-field theory. The momentum density-density or noise correlation functions oscillate at frequency | Uf | /(2 π) as well as its second harmonic. For a very deep lattice, with negligible tunneling energy, the oscillations of momentum occupation numbers are undamped. Non-zero tunneling after the quench leads to dephasing of the different momentum modes and a subsequent damping of the oscillations. This occurs even for a finite-temperature initial BCS state, but not for a non-interacting Fermi gas. We therefore propose to use this dephasing to detect a BCS state. Finally, we predict that the noise correlation functions in a honeycomb lattice will develop strong anti-correlations near the Dirac point. We acknowledge funding from the National Science Foundation.

Surface modified α-glycine - EuF3: Gd nanoparticles for upconversion luminescence

NASA Astrophysics Data System (ADS)

Mahajan, Manoj P.; Khandpekar, M. M.

2018-04-01

Gadolinium doped EuF3 nanoparticles have been synthesized in the presence of α-glycine via chloride route with subsequent microwave drying. The XRD profile shows hexagonal phase structure with lattice parameters a = b = 6.920 A° and c = 7.085 A° (JCPDS No. 32-0373) with Debye-Scherer particle size of 51 nm. The SEM shows chipped morphology and TEM images exhibit shallow toroid like hexagonal - rounded nanostructures (30 - 50 nm) and their subsequent spontaneous transformation in to hyperboloid shaped nanostructures (200 - 600 nm) possibly with extension of the reaction time. SAED pattern confirms crystalline nature of nanoparticles and the planes are in agreement with XRD Peaks. Comparative FTTR and Raman spectrum shows presence of various functional groups confirming the capping of the glycine on EuF3:Gd core. A TGA/DTA spectrum shows decomposition in two stages. The photoluminescence spectrum shows up conversion luminescence at wavelength 653 nm (red).

Structural phase transition of as-synthesized Sr-Mn nanoferrites by annealing temperature

NASA Astrophysics Data System (ADS)

Amer, M. A.; Meaz, T. M.; Attalah, S. S.; Ghoneim, A. I.

2015-11-01

The Sr0.2Mn0.8Fe2O4 nanoparticle ferrites were synthesized by the co-precipitation method and annealed at different temperatures T. XRD, TEM, FT-IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved that the structural phase of nanoferrites was transformed from cubic spinel for T≤500 °C to Z-type hexagonal for T≥700 °C. The structural transformation was attributed to Jahn-Teller effect of the Mn3+ ions and/or atomic disorder existed in the crystal lattice. The obtained spectra and parameters for the samples were affected by the transformation process. The lattice constant a showed a splitting to a and c for T>500 °C. The lattice constant c, grain and crystallite size R, strain, octahedral B-site band position and force constant, Debye temperature, coercivity Hc, remnant magnetization, squareness and magnetic moment, spontaneous magnetization and hyperfine magnetic fields showed increase against T. The lattice constant a, distortion and dislocation parameters, specific surface area, tetrahedral A-site band position and force constant, threshold frequency, Young's and bulk moduli, saturation magnetization Ms, area ratio of B-/A-sites, A-site line width were decreased with T. Experimental and theoretical densities, porosity, Poison ratio, stiffness constants, rigidity modulus, B-site line width and spontaneous magnetization showed dependence on T, whereas Ms and Hc proved dependence on R.

Bandgap opening in hydrogenated germanene

NASA Astrophysics Data System (ADS)

Yao, Q.; Zhang, L.; Kabanov, N. S.; Rudenko, A. N.; Arjmand, T.; Rahimpour Soleimani, H.; Klavsyuk, A. L.; Zandvliet, H. J. W.

2018-04-01

We have studied the hydrogenation of germanene synthesized on Ge2Pt crystals using scanning tunneling microscopy and spectroscopy. The germanene honeycomb lattice is buckled and consists of two hexagonal sub-lattices that are slightly displaced with respect to each other. The hydrogen atoms adsorb exclusively on the Ge atoms of the upward buckled hexagonal sub-lattice. At a hydrogen exposure of about 100 L, the (1 × 1) buckled honeycomb structure of germanene converts to a (2 × 2) structure. Scanning tunneling spectra recorded on this (2 × 2) structure reveal the opening of a bandgap of about 0.2 eV. A fully (half) hydrogenated germanene surface is obtained after an exposure of about 9000 L hydrogen. The hydrogenated germanene, also referred to as germanane, has a sizeable bandgap of about 0.5 eV and is slightly n-type.

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

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

Tsipas, P.; Kassavetis, S.; Tsoutsou, D.

Ultrathin (sub-monolayer to 12 monolayers) AlN nanosheets are grown epitaxially by plasma assisted molecular beam epitaxy on Ag(111) single crystals. Electron diffraction and scanning tunneling microscopy provide evidence that AlN on Ag adopts a graphite-like hexagonal structure with a larger lattice constant compared to bulk-like wurtzite AlN. This claim is further supported by ultraviolet photoelectron spectroscopy indicating a reduced energy bandgap as expected for hexagonal AlN.

Epitaxial Growth of Cubic Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor)

2011-01-01

Hetero-epitaxial semiconductor materials comprising cubic crystalline semiconductor alloys grown on the basal plane of trigonal and hexagonal substrates, in which misfit dislocations are reduced by approximate lattice matching of the cubic crystal structure to underlying trigonal or hexagonal substrate structure, enabling the development of alloyed semiconductor layers of greater thickness, resulting in a new class of semiconductor materials and corresponding devices, including improved hetero-bipolar and high-electron mobility transistors, and high-mobility thermoelectric devices.

Mach Cones in a Coulomb Lattice and a Dusty Plasma

NASA Astrophysics Data System (ADS)

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

1999-11-01

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

Conical wave propagation and diffraction in two-dimensional hexagonally packed granular lattices

DOE PAGES

Chong, C.; Kevrekidis, P. G.; Ablowitz, M. J.; ...

2016-01-25

We explore linear and nonlinear mechanisms for conical wave propagation in two-dimensional lattices in the realm of phononic crystals. As a prototypical example, a statically compressed granular lattice of spherical particles arranged in a hexagonal packing configuration is analyzed. Upon identifying the dispersion relation of the underlying linear problem, the resulting diffraction properties are considered. Analysis both via a heuristic argument for the linear propagation of a wave packet and via asymptotic analysis leading to the derivation of a Dirac system suggests the occurrence of conical diffraction. This analysis is valid for strong precompression, i.e., near the linear regime. Formore » weak precompression, conical wave propagation is still possible, but the resulting expanding circular wave front is of a nonoscillatory nature, resulting from the complex interplay among the discreteness, nonlinearity, and geometry of the packing. Lastly, the transition between these two types of propagation is explored.« less

A semiflexible alternating copolymer chain adsorption on a flat and a fluctuating surface.

PubMed

Mishra, Pramod Kumar

2010-04-21

A lattice model of a directed self-avoiding walk is used to investigate adsorption properties of a semiflexible alternating copolymer chain on an impenetrable flat and fluctuating surface in two (square, hexagonal and rectangular lattice) and three dimensions (cubic lattice). In the cubic lattice case the surface is two-dimensional impenetrable flat and in two dimensions the surface is a fluctuating impenetrable line (hexagonal lattice) and also flat impenetrable line (square and rectangular lattice). Walks of the copolymer chains are directed perpendicular to the plane of the surface and at a suitable value of monomer surface attraction, the copolymer chain gets adsorbed on the surface. To calculate the exact value of the monomer surface attraction, the directed walk model has been solved analytically using the generating function method to discuss results when one type of monomer of the copolymer chain has attractive, repulsive or no interaction with the surface. Results obtained in the flat surface case show that, for a stiffer copolymer chain, adsorption transition occurs at a smaller value of monomer surface attraction than a flexible copolymer chain while in the case of a fluctuating surface, the adsorption transition point is independent of bending energy of the copolymer chain. These features are similar to that of a semiflexible homopolymer chain adsorption.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Atom based grain extraction and measurement of geometric properties

NASA Astrophysics Data System (ADS)

Martine La Boissonière, Gabriel; Choksi, Rustum

2018-04-01

We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal (PFC) simulations. We compare the method with hand segmented and known test grain distributions to show that the algorithm is able to extract grains and measure their area, perimeter and other geometric properties with high accuracy. Four input parameters must be set by the user and their influence on the results is described. The method is currently tuned to extract data from PFC simulations in the hexagonal lattice regime but the framework may be extended to more general problems.

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

NASA Astrophysics Data System (ADS)

Chishko, K. A.

2018-02-01

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

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

NASA Astrophysics Data System (ADS)

Raya-Moreno, Martí; Aramberri, Hugo; Seijas-Bellido, Juan Antonio; Cartoixà, Xavier; Rurali, Riccardo

2017-07-01

We calculate the thermal conductivity, κ, of the recently synthesized hexagonal diamond (lonsdaleite) Si using first-principles calculations and solving the Boltzmann Transport Equation. We find values of κ which are around 40% lower than in the common cubic diamond polytype of Si. The trend is similar for [111] Si nanowires, with reductions of the thermal conductivity that are even larger than in the bulk in some diameter range. The Raman active modes are identified, and the role of mid-frequency optical phonons that arise as a consequence of the reduced symmetry of the hexagonal lattice is discussed. We also show briefly that popular classic potentials used in molecular dynamics might not be suited to describe hexagonal polytypes, discussing the case of the Tersoff potential.

Stripes and honeycomb lattice of quantized vortices in rotating two-component Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Kasamatsu, Kenichi; Sakashita, Kouhei

2018-05-01

We study numerically the structure of a vortex lattice in rotating two-component Bose-Einstein condensates with equal atomic masses and equal intra- and intercomponent coupling strengths. The numerical simulations of the Gross-Pitaevskii equation show that the quantized vortices in this situation form lattice configuration accompanying vortex stripes, honeycomb lattices, and their complexes. This is a result of the degeneracy of the system for the SU(2) symmetric operation, which causes a continuous transformation between the above structures. In terms of the pseudospin representation, the complex lattice structures are identified as a hexagonal lattice of doubly winding half skyrmions.

Energy Band Gap Dependence of Valley Polarization of the Hexagonal Lattice

NASA Astrophysics Data System (ADS)

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.

THERMODYNAMICS OF THE ACTINIDES

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

Cunningham, Burris B.

1962-04-01

Recent work on the thermodynamic properties of the transplutonium elements is presented and discussed in relation to trends in thermodynamic properties of the actinide series. Accurate values are given for room temperature lattice parameters of two crystallographic forms, (facecentred cubic) fcc and dhcp (double-hexagonal closepacked), of americium metal and for the coefficients of thermal expansion between 157 and 878 deg K (dhcp) and 295 to 633 deg K (fcc). The meiting point of the metal, and its magnetic susceptibility between 77 and 823 deg K are reported and the latter compared with theoretical values for the tripositive ion calculated frommore » spectroscopic data. Similar data (crystallography, meiting point and magnetic susceptibility) are given for metallic curium. A value for the heat of formation of americium monoxide is reported in conjunction with crystallographic data on the monoxide and mononitride. A revision is made in the current value for the heat of formation of Am/O/sub 2/ and for the potential of the Am(III)-Am(IV) couple. The crystal structures and lattice parameters are reported for the trichloride, oxychloride and oxides of californium. (auth)« less

Pattern formation in three-dimensional reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Callahan, T. K.; Knobloch, E.

1999-08-01

Existing group theoretic analysis of pattern formation in three dimensions [T.K. Callahan, E. Knobloch, Symmetry-breaking bifurcations on cubic lattices, Nonlinearity 10 (1997) 1179-1216] is used to make specific predictions about the formation of three-dimensional patterns in two models of the Turing instability, the Brusselator model and the Lengyel-Epstein model. Spatially periodic patterns having the periodicity of the simple cubic (SC), face-centered cubic (FCC) or body-centered cubic (BCC) lattices are considered. An efficient center manifold reduction is described and used to identify parameter regimes permitting stable lamellæ, SC, FCC, double-diamond, hexagonal prism, BCC and BCCI states. Both models possess a special wavenumber k* at which the normal form coefficients take on fixed model-independent ratios and both are described by identical bifurcation diagrams. This property is generic for two-species chemical reaction-diffusion models with a single activator and inhibitor.

An Anionic Phospholipid Enables the Hydrophobic Surfactant Proteins to Alter Spontaneous Curvature

PubMed Central

Chavarha, Mariya; Loney, Ryan W.; Rananavare, Shankar B.; Hall, Stephen B.

2013-01-01

The hydrophobic surfactant proteins, SP-B and SP-C, greatly accelerate the adsorption of the surfactant lipids to an air/water interface. Previous studies of factors that affect curvature suggest that vesicles may adsorb via a rate-limiting structure with prominent negative curvature, in which the hydrophilic face of the lipid leaflets is concave. To determine if SP-B and SP-C might promote adsorption by inducing negative curvature, we used small-angle x-ray scattering to test whether the physiological mixture of the two proteins affects the radius of cylindrical monolayers in the inverse hexagonal phase. With dioleoyl phosphatidylethanolamine alone, the proteins had no effect on the hexagonal lattice constant, suggesting that the proteins fail to insert into the cylindrical monolayers. The surfactant lipids also contain ∼10% anionic phospholipids, which might allow incorporation of the cationic proteins. With 10% of the anionic dioleoyl phosphatidylglycerol added to dioleoyl phosphatidylethanolamine, the proteins induced a dose-related decrease in the hexagonal lattice constant. At 30°C, the reduction reached a maximum of 8% relative to the lipids alone at ∼1% (w/w) protein. Variation of NaCl concentration tested whether the effect of the protein represented a strictly electrostatic effect that screening by electrolyte would eliminate. With concentrations up to 3 M NaCl, the dose-related change in the hexagonal lattice constant decreased but persisted. Measurements at different hydrations determined the location of the pivotal plane and proved that the change in the lattice constant produced by the proteins resulted from a shift in spontaneous curvature. These results provide the most direct evidence yet that the surfactant proteins can induce negative curvature in lipid leaflets. This finding supports the model in which the proteins promote adsorption by facilitating the formation of a negatively curved, rate-limiting structure. PMID:23442910

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

PubMed Central

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; Evans, Gwyndaf; Sauter, Nicholas K.; Ernst, Oliver; Meents, Alke; Mueller-Werkmeister, Henrike; Miller, R. J. Dwayne; Stuart, David Ian

2016-01-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallo­graphy experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image. PMID:27487826

Effect of cobalt substitution on magnetic properties of Ba4Ni2-xCoxFe36O60 hexaferrite

NASA Astrophysics Data System (ADS)

Jiang, Xiaona; Li, Songze; Yu, Zhong; Harris, Vincent G.; Su, Zhijuan; Sun, Ke; Wu, Chuanjian; Guo, Rongdi; Lan, Zhongwen

2018-05-01

Co-substituted U-type hexagonal ferrite bulks, with composition of Ba4Ni2-xCoxFe36O60 (x=0.2, 0.4, 0.6, 0.8), were prepared by a conventional ceramic method. Saturation magnetization (4πMs), coercivity (Hc), and Curie temperature (Tc) were investigated. Anisotropy constant (K1) was calculated by fitting the magnetization curve (M-H) according to the law of approach to saturation, and anisotropy field (Ha) was calculated accordingly. The results reveal that all the samples possess the U-type hexagonal crystallographic structure. With increasing cobalt substitution content (x), the lattice parameters (a and c) almost remain the same owing to the similar radii of Ni2+ (0.72 Å) Co2+ (0.74 Å) ions. 4πMs goes up, while Hc Hc shows an opposite trend. K1 and Ha monotonously decrease resulting from that cobalt substitution weakens the c-axis orientation. Additionally, Tc increases from 467 °C to 484 °C.

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

DOE PAGES

Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; ...

2016-08-01

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and spacemore » group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.« less

The Self-Assembly of DNA Nanostructures for use as Organizing Templates

NASA Astrophysics Data System (ADS)

Samec, Timothy; Cholewinski, Mitchell; Reamer, Nickalas; Reardon, Michael; Ford, Arlene

There is growing interest in the self-assembling capabilities of DNA to create functional nanodevices for use in cancer detection and treatment. One important reason for this interest is that DNA nanostructures are highly programmable molecules. This means that these structures allow for increased stability and control when designing biomacromolecules via adhesion of plasmonic nanoparticles and other similar materials. Our current work reports on the procedure and construction of hexagonal two-dimensional DNA lattice structures using three specific DNA single strands. We also reflect on several barriers that were presented during fabrication as well as the adaptations made to overcome the aforementioned barriers by improving the quality, reproducibility, and yield of the hexagonal two-dimensional DNA lattice as organizing templates.

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

DOE PAGES

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

2016-09-11

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

Effect of lattice strain on structural and magnetic properties of Ca substituted barium hexaferrite

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Supriya, Sweety; Pandey, Rabichandra; Pradhan, Lagen Kumar; Singh, Rakesh Kumar; Kar, Manoranjan

2018-07-01

The calcium (Ca2+) substituted M-type barium hexaferrite (Ba1-xCaxFe12O19) for Ca2+ (x = 0.00, 0.025, 0.050, 0.075, 0.100, 0.150, and 0.200) have been synthesized by the citrate sol-gel method. The X-ray diffraction (XRD) patterns with Rietveld refinement reveal the formation of hexagonal crystal structure with P63/mmc space group. The lattice parameters a = b and c decrease, whereas lattice strain found to increase with the increase in Ca concentration in the samples. The analysis of Raman spectra well supports the XRD patterns analysis. The average particle size is obtained from the FE-SEM (Field Emission Scanning Electron Microscopy) micrographs and these are similar to that of crystallite size obtained from the XRD pattern analysis. The saturation magnetization and magnetocrystalline anisotropy have been obtained by employing the "Law of Approach (LA) to Saturation magnetization" technique at room temperature. The saturation magnetization and magnetocrystalline anisotropy constant are maximum for 5% Ca substitution in barium hexaferrite. It could be due to lattice strain mediated magnetism. However, these magnetic properties decrease for more than the 5% Ca substitution in barium hexaferrite. It could be due to decrease of magnetic exchange interaction (Fe-O-Fe) in the sample. A correlation between magnetic interaction and lattice strain has been observed in Ca2+ substituted M-type barium hexaferrite.

Rotating non-Boussinesq Rayleigh-Benard convection

NASA Astrophysics Data System (ADS)

Moroz, Vadim Vladimir

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

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Resonant Zener tunneling in two-dimensional periodic photonic lattices.

PubMed

Desyatnikov, Anton S; Kivshar, Yuri S; Shchesnovich, Valery S; Cavalcanti, Solange B; Hickmann, Jandir M

2007-02-15

We study Zener tunneling in two-dimensional photonic lattices and derive, for the case of hexagonal symmetry, the generalized Landau-Zener-Majorana model describing resonant interaction between high-symmetry points of the photonic spectral bands. We demonstrate that this effect can be employed for the generation of Floquet-Bloch modes and verify the model by direct numerical simulations of the tunneling effect.

Preliminary design study of small long life boiling water reactor (BWR) with tight lattice thorium nitride fuel

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

Trianti, Nuri, E-mail: nuri.trianti@gmail.com, E-mail: szaki@fi.itba.c.id; Su'ud, Zaki, E-mail: nuri.trianti@gmail.com, E-mail: szaki@fi.itba.c.id; Arif, Idam, E-mail: nuri.trianti@gmail.com, E-mail: szaki@fi.itba.c.id

2014-09-30

Neutronic performance of small long-life boiling water reactors (BWR) with thorium nitride based fuel has been performed. A recent study conducted on BWR in tight lattice environments (with a lower moderator percentage) produces small power reactor which has some specifications, i.e. 10 years operation time, power density of 19.1 watt/cc and maximum excess reactivity of about 4%. This excess reactivity value is smaller than standard reactivity of conventional BWR. The use of hexagonal geometry on the fuel cell of BWR provides a substantial effect on the criticality of the reactor to obtain a longer operating time. Supported by a tightmore » concept lattice where the volume fraction of the fuel is greater than the moderator and fuel, Thorium Nitride give good results for fuel cell design on small long life BWR. The excess reactivity of the reactor can be reduced with the addition of gadolinium as burnable poisons. Therefore the hexagonal tight lattice fuel cell design of small long life BWR that has a criticality more than 20 years of operating time has been obtained.« less

A study on micro-structural and optical parameters of InxSe1-x thin film

NASA Astrophysics Data System (ADS)

Patel, P. B.; Desai, H. N.; Dhimmar, J. M.; Modi, B. P.

2018-04-01

Thin film of Indium Selenide (InSe) has been deposited by thermal evaporation technique onto pre cleaned glass substrate under high vacuum condition. The micro-structural and optical properties of InxSe1-x (x = 0.6, 1-x = 0.4) thin film have been characterized by X-ray diffractrometer (XRD) and UV-Visible spectrophotometer. The XRD spectra showed that InSe thin film has single phase hexagonal structure with preferred orientation along (1 1 0) direction. The micro-structural parameters (crystallite size, lattice strain, dislocation density, domain population) for InSe thin film have been calculated using XRD spectra. The optical parameters (absorption, transmittance, reflectance, energy band gap, Urbach energy) of InSe thin film have been evaluated from absorption spectra. The direct energy band gap and Urbach energy of InSe thin film is found to be 1.90 eV and 235 meV respectively.

A computationally efficient method for full-core conjugate heat transfer modeling of sodium fast reactors

DOE PAGES

Hu, Rui; Yu, Yiqi

2016-09-08

For efficient and accurate temperature predictions of sodium fast reactor structures, a 3-D full-core conjugate heat transfer modeling capability is developed for an advanced system analysis tool, SAM. The hexagon lattice core is modeled with 1-D parallel channels representing the subassembly flow, and 2-D duct walls and inter-assembly gaps. The six sides of the hexagon duct wall and near-wall coolant region are modeled separately to account for different temperatures and heat transfer between coolant flow and each side of the duct wall. The Jacobian Free Newton Krylov (JFNK) solution method is applied to solve the fluid and solid field simultaneouslymore » in a fully coupled fashion. The 3-D full-core conjugate heat transfer modeling capability in SAM has been demonstrated by a verification test problem with 7 fuel assemblies in a hexagon lattice layout. In addition, the SAM simulation results are compared with RANS-based CFD simulations. Very good agreements have been achieved between the results of the two approaches.« less

General Model for Retroviral Capsid Pattern Recognition by TRIM5 Proteins.

PubMed

Wagner, Jonathan M; Christensen, Devin E; Bhattacharya, Akash; Dawidziak, Daria M; Roganowicz, Marcin D; Wan, Yueping; Pumroy, Ruth A; Demeler, Borries; Ivanov, Dmitri N; Ganser-Pornillos, Barbie K; Sundquist, Wesley I; Pornillos, Owen

2018-02-15

Restriction factors are intrinsic cellular defense proteins that have evolved to block microbial infections. Retroviruses such as HIV-1 are restricted by TRIM5 proteins, which recognize the viral capsid shell that surrounds, organizes, and protects the viral genome. TRIM5α uses a SPRY domain to bind capsids with low intrinsic affinity ( K D of >1 mM) and therefore requires higher-order assembly into a hexagonal lattice to generate sufficient avidity for productive capsid recognition. TRIMCyp, on the other hand, binds HIV-1 capsids through a cyclophilin A domain, which has a well-defined binding site and higher affinity ( K D of ∼10 μM) for isolated capsid subunits. Therefore, it has been argued that TRIMCyp proteins have dispensed with the need for higher-order assembly to function as antiviral factors. Here, we show that, consistent with its high degree of sequence similarity with TRIM5α, the TRIMCyp B-box 2 domain shares the same ability to self-associate and facilitate assembly of a TRIMCyp hexagonal lattice that can wrap about the HIV-1 capsid. We also show that under stringent experimental conditions, TRIMCyp-mediated restriction of HIV-1 is indeed dependent on higher-order assembly. Both forms of TRIM5 therefore use the same mechanism of avidity-driven capsid pattern recognition. IMPORTANCE Rhesus macaques and owl monkeys are highly resistant to HIV-1 infection due to the activity of TRIM5 restriction factors. The rhesus macaque TRIM5α protein blocks HIV-1 through a mechanism that requires self-assembly of a hexagonal TRIM5α lattice around the invading viral core. Lattice assembly amplifies very weak interactions between the TRIM5α SPRY domain and the HIV-1 capsid. Assembly also promotes dimerization of the TRIM5α RING E3 ligase domain, resulting in synthesis of polyubiquitin chains that mediate downstream steps of restriction. In contrast to rhesus TRIM5α, the owl monkey TRIM5 homolog, TRIMCyp, binds isolated HIV-1 CA subunits much more tightly through its cyclophilin A domain and therefore was thought to act independently of higher-order assembly. Here, we show that TRIMCyp shares the assembly properties of TRIM5α and that both forms of TRIM5 use the same mechanism of hexagonal lattice formation to promote viral recognition and restriction. Copyright © 2018 American Society for Microbiology.

Superconductivity in palladium-doped 2H-TaS2

NASA Astrophysics Data System (ADS)

Zhou, M. H.; Li, X. C.; Dong, C.

2018-06-01

A series of Pd x TaS2 (0.01 ≤ x ≤ 0.08) samples were prepared and characterized via scanning electron microscope, x-ray powder diffraction, resistivity, magnetization and specific heat measurements. The lattice parameter c associated with the interlayer distance increases monotonically with the Pd content while the parameter a remains essentially constant. The crystal structure of Pd0.08TaS2 has been determined and refined by Rietveld refinement. Pd0.08TaS2 is hexagonal (space group: P31c) with lattice parameters a = 3.3151(1) Å, c = 12.1497(9) Å. The superconducting transition temperature T c (0.8 K) of TaS2 can be dramatically enhanced by Pd doping, and the maximum T c of 4.2 K, about five times the T c of pure TaS2, is obtained in Pd0.04TaS2. We have determined the superconducting parameters of Pd0.04TaS2, and found that the enhancement of T c can be attributed to the increase of density of states at the Fermi level. The charge density wave (CDW) of TaS2 is gradually suppressed with Pd doping and disappears in Pd0.06TaS2. This suggests that there is a competitive interplay between superconductivity and CDW in this system.

Magnetohydrodynamic cellular automata

NASA Technical Reports Server (NTRS)

Montgomery, David; Doolen, Gary D.

1987-01-01

A generalization of the hexagonal lattice gas model of Frisch, Hasslacher and Pomeau is shown to lead to two-dimensional magnetohydrodynamics. The method relies on the ideal point-wise conservation law for vector potential.

Three-dimensional mesoscale heterostructures of ZnO nanowire arrays epitaxially grown on CuGaO2 nanoplates as individual diodes.

PubMed

Forticaux, Audrey; Hacialioglu, Salih; DeGrave, John P; Dziedzic, Rafal; Jin, Song

2013-09-24

We report a three-dimensional (3D) mesoscale heterostructure composed of one-dimensional (1D) nanowire (NW) arrays epitaxially grown on two-dimensional (2D) nanoplates. Specifically, three facile syntheses are developed to assemble vertical ZnO NWs on CuGaO2 (CGO) nanoplates in mild aqueous solution conditions. The key to the successful 3D mesoscale integration is the preferential nucleation and heteroepitaxial growth of ZnO NWs on the CGO nanoplates. Using transmission electron microscopy, heteroepitaxy was found between the basal planes of CGO nanoplates and ZnO NWs, which are their respective (001) crystallographic planes, by the observation of a hexagonal Moiré fringes pattern resulting from the slight mismatch between the c planes of ZnO and CGO. Careful analysis shows that this pattern can be described by a hexagonal supercell with a lattice parameter of almost exactly 11 and 12 times the a lattice constants for ZnO and CGO, respectively. The electrical properties of the individual CGO-ZnO mesoscale heterostructures were measured using a current-sensing atomic force microscopy setup to confirm the rectifying p-n diode behavior expected from the band alignment of p-type CGO and n-type ZnO wide band gap semiconductors. These 3D mesoscale heterostructures represent a new motif in nanoassembly for the integration of nanomaterials into functional devices with potential applications in electronics, photonics, and energy.

Structural and Optical Properties of Cd 1- x Se x Thin Films Deposited by Electron Beam Evaporation Technique

NASA Astrophysics Data System (ADS)

Tripathi, Ravishankar Nath; Verma, Aneet Kumar; Rahul, Vishwakarma, S. R.

2011-10-01

Cadmium selenide (CdSe) thin films deposited by means of electron beam evaporation technique under high vacuum ˜10 -5 torr on ultrasonically cleaned glass substrate. Using stating materials of various compositions of cadmium and selenium using formula Cd 1- x Se x where x is orbitory constant having value 0.20≤ x ≤0.40 here we take less value of x for the creation of anion vacancy in thin films. In present work the structural properties have been studies using XRD technique and found that starting materials and thin films both are polycrystalline in nature having hexagonal structure. Here we study the effect of composition ratio Cd/Se in starting material and its prepared thin films on its grain size and lattice parameter. From the analysis of X-Ray diffractogram found that lattice parameter and grain size both are decreases with increasing Cd/Se ratio in thin films as well as in starting material the preferred orientation in thin films along (100) plane. The surface morphology was studied using SEM characterization and found that films are smooth and homogeneous. The films have been analysed for optical band gap and absorbed a direct band gap.

Effects of ultraviolet light on B-doped CdS thin films prepared by spray pyrolysis method using perfume atomizer

NASA Astrophysics Data System (ADS)

Novruzov, V. D.; Keskenler, E. F.; Tomakin, M.; Kahraman, S.; Gorur, O.

2013-09-01

Boron doped CdS thin films were deposited by spray pyrolysis method using perfume atomizer. The effects of ultraviolet light on the structural, optical and electrical properties of B-doped CdS thin films were investigated as a function of dopant concentration (B/Cd). X-ray diffraction studies showed that all samples were polycrystalline nature with hexagonal structure. It was determined that the preferred orientation of non-illuminated samples changes from (1 0 1) to (0 0 2) with B concentration. The c lattice constant of films decreases from 6.810 Å to 6.661 Å with boron doping. The XRD peak intensity increased with the illumination for almost all the samples. The lattice parameters of B-doped samples remained nearly constant after illumination. It was found that the optical transmittance, photoluminescence spectra, resistivity and carrier concentration of the B-doped samples are stable after the illumination with UV light. Also the effects of UV light on B-doped CdS/Cu2S solar cell were investigated and it was determined that photoelectrical parameters of B-doped solar cell were more durable against the UV light.

Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

NASA Astrophysics Data System (ADS)

Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

2017-12-01

Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

[Study on Hexagonal Super-Lattice Pattern with Light Spot and Dim Spot in Dielectric Barrier Discharge by Optical Emission Spectra].

PubMed

Liu, Ying; Dong, Li-fang; Niu, Xue-jiao; Zhang, Chao

2016-02-01

The hexagonal super-lattice pattern composed of the light spot and the dim spot is firstly observed and investigated in the discharge of gas mixture of air and argon by using the dielectric barrier discharge device with double water electrodes. It is found that the dim spot is located at the center of its surrounding three light spots by observing the discharge image. Obviously, the brightness of the light spot and the dim spot are different, which indicates that the plasma states of the light spot and the dim spot may be different. The optical emission spectrum method is used to further study the several plasma parameters of the light spot and the dim spot in different argon content. The emission spectra of the N₂ second positive band (C³IIu --> B³IIg) are measured, from which the molecule vibration temperatures of the light spot and the dim spot are calculated. Based on the relative intensity ratio of the line at 391.4 nm and the N₂ line at 394.1 nm, the average electron energies of the light spot and the dim spot are investigated. The broadening of spectral line 696.57 nm (2P₂-1S₅) is used to study the electron densities of the light spot and the dim spot. The experiment shows that the molecule vibration temperature, average electron energy and the electron density of the dim spot are higher than those of the light spot in the same argon content. The molecule vibration temperature and electron density of the light spot and dim spot increase with the argon content increasing from 70% to 95%, while average electron energies of the light spot and dim spot decrease gradually. The short-exposure image recorded by a high speed video camera shows that the dim spot results from the surface discharges (SDs). The surface discharge induced by the volume discharge (VD) has the decisive effect on the formation of the dim spot. The experiment above plays an important role in studying the formation mechanism of the hexagonal super-lattice pattern with light spot and dim spot. In addition, the studies exert influences on the application of surface discharge and volume discharge in different fields.

Competition between spin-orbit coupling, magnetism, and dimerization in the honeycomb iridates: α -Li2IrO3 under pressure

NASA Astrophysics Data System (ADS)

Hermann, V.; Altmeyer, M.; Ebad-Allah, J.; Freund, F.; Jesche, A.; Tsirlin, A. A.; Hanfland, M.; Gegenwart, P.; Mazin, I. I.; Khomskii, D. I.; Valentí, R.; Kuntscher, C. A.

2018-02-01

Single-crystal x-ray diffraction studies with synchrotron radiation on the honeycomb iridate α -Li2IrO3 reveal a pressure-induced structural phase transition with symmetry lowering from monoclinic to triclinic at a critical pressure of Pc=3.8 GPa. According to the evolution of the lattice parameters with pressure, the transition mainly affects the a b plane and thereby the Ir hexagon network, leading to the formation of Ir-Ir dimers. These observations are independently predicted and corroborated by our ab initio density functional theory calculations where we find that the appearance of Ir-Ir dimers at finite pressure is a consequence of a subtle interplay between magnetism, correlation, spin-orbit coupling, and covalent bonding. Our results further suggest that at Pc the system undergoes a magnetic collapse. Finally we provide a general picture of competing interactions for the honeycomb lattices A2M O3 with A =Li , Na and M =Ir , Ru.

Near transferable phenomenological n-body potentials for noble metals

NASA Astrophysics Data System (ADS)

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-01

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Near transferable phenomenological n-body potentials for noble metals.

PubMed

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-06

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Observation of dynamical vortices after quenches in a system with topology

NASA Astrophysics Data System (ADS)

Fläschner, N.; Vogel, D.; Tarnowski, M.; Rem, B. S.; Lühmann, D.-S.; Heyl, M.; Budich, J. C.; Mathey, L.; Sengstock, K.; Weitenberg, C.

2018-03-01

Topological phases constitute an exotic form of matter characterized by non-local properties rather than local order parameters1. The paradigmatic Haldane model on a hexagonal lattice features such topological phases distinguished by an integer topological invariant known as the first Chern number2. Recently, the identification of non-equilibrium signatures of topology in the dynamics of such systems has attracted particular attention3-6. Here, we experimentally study the dynamical evolution of the wavefunction using time- and momentum-resolved full state tomography for spin-polarized fermionic atoms in driven optical lattices7. We observe the appearance, movement and annihilation of dynamical vortices in momentum space after sudden quenches close to the topological phase transition. These dynamical vortices can be interpreted as dynamical Fisher zeros of the Loschmidt amplitude8, which signal a so-called dynamical phase transition9,10. Our results pave the way to a deeper understanding of the connection between topological phases and non-equilibrium dynamics.

The Calculation Study of Electronic Properties of Doped RE (Eu, Er and Tm)-GaN using Density Functional Theory

NASA Astrophysics Data System (ADS)

Zaharo, Aflah; Purqon, Acep

2017-07-01

The calculation of the structure and electronic properties of Rare Earth (RE) at the wurtzite Gallium Nitride (GaN) based on DFT has completed. GGA approximation used for exchange correlation and Ultra soft pseudo potential too. The stability structure of GaN is seen that difference lattice parameter 11% lower than another calculation and experiment result. It is shown the stability structure GaN have direct band gap energy on Gamma point hexagonal lattice Brillouin zone. The width Eg is 2.6 eV. When one atom Ga is substituted with one atom RE, the bond length is change 12 % longest. An in good agreement with theoretical doping RE concentration increases, the edge of energy level shifted towards to make the band gap narrow which is allow the optical transitions and help to improve the optical performance of GaN. The RE doped GaN is potentially applicable for various color of LED with lower energy consumption and potentially energy saving application

Evidence for Symmetry Reduction in Ti3(Al1-δCuδ)C2 MAX Phase Solid Solutions.

PubMed

Nechiche, Mustapha; Cabioc'h, Thierry; Caspi, Elad N; Rivin, Oleg; Hoser, Andreas; Gauthier-Brunet, Véronique; Chartier, Patrick; Dubois, Sylvain

2017-12-04

Ti 3 [Al 1-δ Cu δ ]C 2 MAX phase solid solutions have been synthesized by sintering compacted Ti 3 AlC 2 -Cu composites produced by mechanical milling. Using X-ray and neutron diffraction techniques, it is demonstrated that the Cu mixing into the Al site is accompanied by lattice distortion, which leads to symmetry reduction from a hexagonal to a monoclinic structure. Such symmetry reduction likely results from this mixing through deviation of the A-site position from the special (0, 0, 1 / 4 ) position within the P6 3 /mmc space group of the original Ti 3 AlC 2 structure. Moreover, it is demonstrated that the Cu admixture into the A site can be adjusted from the composition of the reactant mixture. The lattice parameter variation of the solid solution compounds, with 10-50 atom % Cu in the A site, is found to be consistent with Vegard's law.

Stochastic reaction-diffusion algorithms for macromolecular crowding

NASA Astrophysics Data System (ADS)

Sturrock, Marc

2016-06-01

Compartment-based (lattice-based) reaction-diffusion algorithms are often used for studying complex stochastic spatio-temporal processes inside cells. In this paper the influence of macromolecular crowding on stochastic reaction-diffusion simulations is investigated. Reaction-diffusion processes are considered on two different kinds of compartmental lattice, a cubic lattice and a hexagonal close packed lattice, and solved using two different algorithms, the stochastic simulation algorithm and the spatiocyte algorithm (Arjunan and Tomita 2010 Syst. Synth. Biol. 4, 35-53). Obstacles (modelling macromolecular crowding) are shown to have substantial effects on the mean squared displacement and average number of molecules in the domain but the nature of these effects is dependent on the choice of lattice, with the cubic lattice being more susceptible to the effects of the obstacles. Finally, improvements for both algorithms are presented.

Lattice sites of ion-implanted Mn, Fe and Ni in 6H-SiC

NASA Astrophysics Data System (ADS)

Costa, A. R. G.; Wahl, U.; Correia, J. G.; David-Bosne, E.; Amorim, L. M.; Augustyns, V.; Silva, D. J.; da Silva, M. R.; Pereira, L. M. C.

2018-01-01

Using radioactive isotopes produced at the CERN-ISOLDE facility, the lattice location of the implanted transition metal (TM) ions 56Mn, 59Fe and 65Ni in n-type single-crystalline hexagonal 6H-SiC was studied by means of the emission channeling technique. TM probes on carbon coordinated tetrahedral interstitial sites (T C) and on substitutional silicon sites (S Si,h+k ) were identified. We tested for but found no indication that the TM distribution on S Si sites deviates from the statistical mixture of 1/3 hexagonal and 2/3 cubic sites present in the 6H crystal. The TM atoms partially disappear from T C positions during annealing at temperatures between 500 °C and 700 °C which is accompanied by an increase on S Si and random sites. From the temperature associated with these site changes, interstitial migration energies of 1.7-2.7 eV for Mn and Ni, and 2.3-3.2 eV for Fe were estimated. TM lattice locations are compared to previous results obtained in 3C-SiC using the same technique.

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

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

Wu, Wei; Gao, Yanfei; Li, Nan

2016-12-01

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

Optimal fold symmetry of LH2 rings on a photosynthetic membrane

PubMed Central

Cleary, Liam; Chen, Hang; Chuang, Chern; Silbey, Robert J.; Cao, Jianshu

2013-01-01

An intriguing observation of photosynthetic light-harvesting systems is the N-fold symmetry of light-harvesting complex 2 (LH2) of purple bacteria. We calculate the optimal rotational configuration of N-fold rings on a hexagonal lattice and establish two related mechanisms for the promotion of maximum excitation energy transfer (EET). (i) For certain fold numbers, there exist optimal basis cells with rotational symmetry, extendable to the entire lattice for the global optimization of the EET network. (ii) The type of basis cell can reduce or remove the frustration of EET rates across the photosynthetic network. We find that the existence of a basis cell and its type are directly related to the number of matching points S between the fold symmetry and the hexagonal lattice. The two complementary mechanisms provide selection criteria for the fold number and identify groups of consecutive numbers. Remarkably, one such group consists of the naturally occurring 8-, 9-, and 10-fold rings. By considering the inter-ring distance and EET rate, we demonstrate that this group can achieve minimal rotational sensitivity in addition to an optimal packing density, achieving robust and efficient EET. This corroborates our findings i and ii and, through their direct relation to S, suggests the design principle of matching the internal symmetry with the lattice order. PMID:23650366

Optimal fold symmetry of LH2 rings on a photosynthetic membrane.

PubMed

Cleary, Liam; Chen, Hang; Chuang, Chern; Silbey, Robert J; Cao, Jianshu

2013-05-21

An intriguing observation of photosynthetic light-harvesting systems is the N-fold symmetry of light-harvesting complex 2 (LH2) of purple bacteria. We calculate the optimal rotational configuration of N-fold rings on a hexagonal lattice and establish two related mechanisms for the promotion of maximum excitation energy transfer (EET). (i) For certain fold numbers, there exist optimal basis cells with rotational symmetry, extendable to the entire lattice for the global optimization of the EET network. (ii) The type of basis cell can reduce or remove the frustration of EET rates across the photosynthetic network. We find that the existence of a basis cell and its type are directly related to the number of matching points S between the fold symmetry and the hexagonal lattice. The two complementary mechanisms provide selection criteria for the fold number and identify groups of consecutive numbers. Remarkably, one such group consists of the naturally occurring 8-, 9-, and 10-fold rings. By considering the inter-ring distance and EET rate, we demonstrate that this group can achieve minimal rotational sensitivity in addition to an optimal packing density, achieving robust and efficient EET. This corroborates our findings i and ii and, through their direct relation to S, suggests the design principle of matching the internal symmetry with the lattice order.

Effect of doping with nickel ions on the structural state of a zinc oxide crystal

NASA Astrophysics Data System (ADS)

Dubinin, S. F.; Sokolov, V. I.; Parkhomenko, V. D.; Maksimov, V. I.; Gruzdev, N. B.

2009-10-01

The fine structure of a hexagonal zinc oxide crystal doped with nickel ions of the composition Zn1 - x Ni x O has been studied using neutron diffraction and magnetic measurements. It is established that even at very low doping levels ( x = 0.0004), the crystal undergoes local distortions in basal planes of the initial hexagonal lattice. The local distortions are assumed to be sources of the formation of ferromagnetism in compounds of this class.

Discovery of a hexagonal ultradense hydrous phase in (Fe,Al)OOH

NASA Astrophysics Data System (ADS)

Zhang, Li; Yuan, Hongsheng; Meng, Yue; Mao, Ho-kwang

2018-03-01

A deep lower-mantle (DLM) water reservoir depends on availability of hydrous minerals which can store and transport water into the DLM without dehydration. Recent discoveries found hydrous phases AlOOH (Z = 2) with a CaCl2-type structure and FeOOH (Z = 4) with a cubic pyrite-type structure stable under the high-pressure–temperature (P-T) conditions of the DLM. Our experiments at 107–136 GPa and 2,400 K have further demonstrated that (Fe,Al)OOH is stabilized in a hexagonal lattice. By combining powder X-ray-diffraction techniques with multigrain indexation, we are able to determine this hexagonal hydrous phase with a = 10.5803(6) Å and c = 2.5897(3) Å at 110 GPa. Hexagonal (Fe,Al)OOH can transform to the cubic pyrite structure at low T with the same density. The hexagonal phase can be formed when δ-AlOOH incorporates FeOOH produced by reaction between water and Fe, which may store a substantial quantity of water in the DLM.

Structural phase transitions in GaAs to 108 GPa

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

Weir, S.T.; Vohra, Y.K.; Vanderborgh, C.A.

1989-01-15

The III-V compound GaAs was studied using energy-dispersive x-ray diffraction with a synchro- tron source up to a pressure of 108 GPa. When the pressure was increased to 16.6 GPa, the GaAs sample transformed from the zinc-blende structure to an orthorhombic structure (GaAs(II)), space group Pmm2, consisting of a primitive orthorhombic lattice with a basis of (0,0,0) and (0,(1/2,..cap alpha..), where ..cap alpha.. = 0.35. Upon a further increase of pressure to 24 +- 1 GPa, GaAs(II) transformed to another orthorhombic structure (GaAs(III)), space group Imm2, consisting of a body-centered orthorhombic lattice with a basis of (0,0,0) and (0, (1/2,..delta..),more » where ..delta.. is 0.425 at 28.1 GPa. With increasing pressure, ..delta.. approached (1/2 and the GaAs(III) structure gradually assumed the symmetry of the simple hexagonal structure. The transition to the simple hexagonal structure (GaAs(IV)) was completed in the vicinity of 60--80 GPa. The structure remains simple hexagonal up to at least 108 GPa, the highest pressure reached in this study.« less

Hierarchically self-assembled hexagonal honeycomb and kagome superlattices of binary 1D colloids.

PubMed

Lim, Sung-Hwan; Lee, Taehoon; Oh, Younghoon; Narayanan, Theyencheri; Sung, Bong June; Choi, Sung-Min

2017-08-25

Synthesis of binary nanoparticle superlattices has attracted attention for a broad spectrum of potential applications. However, this has remained challenging for one-dimensional nanoparticle systems. In this study, we investigate the packing behavior of one-dimensional nanoparticles of different diameters into a hexagonally packed cylindrical micellar system and demonstrate that binary one-dimensional nanoparticle superlattices of two different symmetries can be obtained by tuning particle diameter and mixing ratios. The hexagonal arrays of one-dimensional nanoparticles are embedded in the honeycomb lattices (for AB 2 type) or kagome lattices (for AB 3 type) of micellar cylinders. The maximization of free volume entropy is considered as the main driving force for the formation of superlattices, which is well supported by our theoretical free energy calculations. Our approach provides a route for fabricating binary one-dimensional nanoparticle superlattices and may be applicable for inorganic one-dimensional nanoparticle systems.Binary mixtures of 1D particles are rarely observed to cooperatively self-assemble into binary superlattices, as the particle types separate into phases. Here, the authors design a system that avoids phase separation, obtaining binary superlattices with different symmetries by simply tuning the particle diameter and mixture composition.

Columnar to Nematic Mesophase Transition: Binary Mixtures of Unlike Copper Soaps

NASA Astrophysics Data System (ADS)

Seghrouchni, R.; Skoulios, A.

1995-10-01

Copper (II) soaps are known to produce columnar mesophases at high temperature. The polar groups of the soap molecules are stacked over one another within columns surrounded by the alkyl chains in a disordered conformation and laterally arranged according to a two-dimensional hexagonal lattice. The present work studies the mesomorphic behaviour of binary mixtures of copper soaps using differential scanning calorimetry, polarizing microscopy, and X-ray diffraction. When the soaps are of comparable molecular sizes the mixtures are homogeneous and columnar at all compositions. The columns of the two soaps, remaining intact in the mixture, are distributed randomly on the nodes of a hexagonal Bravais lattice. Crystallographic homogeneity is obtained by transfer of methylene groups from cell to cell. When, on the other hand, the soaps are different enough in molecular sizes, the columnar structure of the mixtures is interrupted in the middle range of compositions for the benefit of a nematic one. The transfer of methylene groups gets indeed harder to achieve and the distortion of the hexagonal units cells becomes important. The columnar to nematic phase transition is discussed on a molecular and a topological level.

One- and two-dimensional search of an equation of state using a newly released 2DRoptimize package

NASA Astrophysics Data System (ADS)

Jamal, M.; Reshak, A. H.

2018-05-01

A new package called 2DRoptimize has been released for performing two-dimensional searches of the equation of state (EOS) for rhombohedral, tetragonal, and hexagonal compounds. The package is compatible and available with the WIEN2k package. The 2DRoptimize package performs a convenient volume and c/a structure optimization. First, the package finds the best value for c/a and the associated energy for each volume. In the second step, it calculates the EoS. The package then finds the equation of the c/a ratio vs. volume to calculate the c/a ratio at the optimized volume. In the last stage, by using the optimized volume and c/a ratio, the 2DRoptimize package calculates a and c lattice constants for tetragonal and hexagonal compounds, as well as the a lattice constant with the α angle for rhombohedral compounds. We tested our new package based on several hexagonal, tetragonal, and rhombohedral structures, and the 2D search results for the EOS showed that this method is more accurate than 1D search. Our results agreed very well with the experimental data and they were better than previous theoretical calculations.

Generation of tunable plasma photonic crystals in meshed dielectric barrier discharge

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

Wang, Yongjie; Dong, Lifang, E-mail: donglfhbu@163.com; Liu, Weibo

2014-07-15

Tunable superlattice plasma photonic crystals are obtained in a meshed dielectric barrier discharge. These plasma photonic crystals are composed of thin artificial lattices and thick self-organized lattices, and can be tuned easily by adjusting the applied voltage. A plasma photonic crystal with self-organized hexagonal lattice coupled to artificial square lattice is first realized. The dispersion relations of the square sublattices with different radii, which are recorded by an intensified charge-coupled device camera, are calculated. The results show that the thick square sublattice has the higher band edge frequencies and wider band widths. Band gaps of superlattice plasma photonic crystals aremore » actually temporal integrations of those of transient sublattices.« less

Phase Formation and Superconductivity of Fe-TUBE Encapsulated and Vacuum-Annealed MgB2

NASA Astrophysics Data System (ADS)

Singh, K. P.; Awana, V. P. S.; Shahabuddin, Md.; Husain, M.; Saxena, R. B.; Nigam, Rashmi; Ansari, M. A.; Gupta, Anurag; Narayan, Himanshu; Halder, S. K.; Kishan, H.

We report optimization of the synthesis parameters viz. heating temperature (TH), and hold time (thold) for vacuum-annealed (10-5 Torr) and LN2 (liquid nitrogen) quenched MgB2 compound. These are single-phase compounds crystallizing in the hexagonal structure (space group P6/mmm) at room temperature. Our XRD results indicated that for phase-pure MgB2, the TH for 10-5 Torr annealed and LN2-quenched samples is 750°C. The right stoichiometry i.e., MgB2 of the compound corresponding to 10-5 Torr and TH of 750°C is found for the hold time (thold) of 2.30 hours. With varying thold from 1-4 hours at fixed TH (750°C) and vacuum (10-5 Torr), the c-lattice parameter decreases first and later increases with thold (hours) before a near saturation, while the a-lattice parameter first increases and later decreases beyond a thold of 2.30 hours. The c/a ratio versus thold plot showed an inverted bell-shaped curve, touching the lowest value of 1.141, which is the reported value for perfect stoichiometry of MgB2. The optimized stoichimetric MgB2 compound exhibited superconductivity at 39.2 K with a transition width of 0.6 K. In conclusion, the synthesis parameters for phase pure stoichimetric vacuum-annealed MgB2 compound are optimized and are compared with widely-reported Ta tube encapsulated samples.

Sol-gel auto-combustion synthesis and properties of Co2Z-type hexagonal ferrite ultrafine powders

NASA Astrophysics Data System (ADS)

Liu, Junliang; Yang, Min; Wang, Shengyun; Lv, Jingqing; Li, Yuqing; Zhang, Ming

2018-05-01

Z-type hexagonal ferrite ultrafine powders with chemical formulations of (BaxSr1-x)3Co2Fe24O41 (x varied from 0.0 to 1.0) have been synthesized by a sol-gel auto-combustion technique. The average particle sizes of the synthesized powders ranged from 2 to 5 μm. The partial substitution of Ba2+ by Sr2+ led to the shrinkage of the crystal lattices and resulted in changes in the magnetic sub-lattices, which tailored the static and dynamic magnetic properties of the as-synthesized powders. As the substitution ratio of Ba2+ by Sr2+, the saturation magnetization of the synthesized powders almost consistently increased from 43.3 to 56.1 emu/g, while the real part of permeability approached to a relatively high value about 2.2 owing to the balance of the saturation magnetization and magnetic anisotropy field.

Oxygen interaction with hexagonal OsB 2 at high temperature

DOE PAGES

Xie, Zhilin; Blair, Richard G.; Orlovskaya, Nina; ...

2016-08-10

The stability of ReB 2-type hexagonal OsB 2 powder at high temperature with oxygen presence has been studied by thermogravimetric analysis, differential scanning calorimetry, SEM, EDS, and high-temperature scanning transmission electron microscopy and XRD. Results of the study revealed that OsB 2 ceramics interact readily with oxygen present in reducing atmosphere, especially at high temperature and produces boric acid, which decomposes on the surface of the powder resulting in the formation of boron vacancies in the hexagonal OsB 2 lattice as well as changes in the stoichiometry of the compound. It was also found that under low oxygen partial pressure,more » sintering of OsB 2 powders occurred at a relatively low temperature (900°C). Finally, hexagonal OsB 2 ceramic is prone to oxidation and it is very sensitive to oxygen partial pressures, especially at high temperatures.« less

Oxygen interaction with hexagonal OsB 2 at high temperature

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

Xie, Zhilin; Blair, Richard G.; Orlovskaya, Nina

The stability of ReB 2-type hexagonal OsB 2 powder at high temperature with oxygen presence has been studied by thermogravimetric analysis, differential scanning calorimetry, SEM, EDS, and high-temperature scanning transmission electron microscopy and XRD. Results of the study revealed that OsB 2 ceramics interact readily with oxygen present in reducing atmosphere, especially at high temperature and produces boric acid, which decomposes on the surface of the powder resulting in the formation of boron vacancies in the hexagonal OsB 2 lattice as well as changes in the stoichiometry of the compound. It was also found that under low oxygen partial pressure,more » sintering of OsB 2 powders occurred at a relatively low temperature (900°C). Finally, hexagonal OsB 2 ceramic is prone to oxidation and it is very sensitive to oxygen partial pressures, especially at high temperatures.« less

Emerging chemical strategies for imprinting magnetism in graphene and related 2D materials for spintronic and biomedical applications.

PubMed

Tuček, Jiří; Błoński, Piotr; Ugolotti, Juri; Swain, Akshaya Kumar; Enoki, Toshiaki; Zbořil, Radek

2018-06-05

Graphene, a single two-dimensional sheet of carbon atoms with an arrangement mimicking the honeycomb hexagonal architecture, has captured immense interest of the scientific community since its isolation in 2004. Besides its extraordinarily high electrical conductivity and surface area, graphene shows a long spin lifetime and limited hyperfine interactions, which favors its potential exploitation in spintronic and biomedical applications, provided it can be made magnetic. However, pristine graphene is diamagnetic in nature due to solely sp2 hybridization. Thus, various attempts have been proposed to imprint magnetic features into graphene. The present review focuses on a systematic classification and physicochemical description of approaches leading to equip graphene with magnetic properties. These include introduction of point and line defects into graphene lattices, spatial confinement and edge engineering, doping of graphene lattice with foreign atoms, and sp3 functionalization. Each magnetism-imprinting strategy is discussed in detail including identification of roles of various internal and external parameters in the induced magnetic regimes, with assessment of their robustness. Moreover, emergence of magnetism in graphene analogues and related 2D materials such as transition metal dichalcogenides, metal halides, metal dinitrides, MXenes, hexagonal boron nitride, and other organic compounds is also reviewed. Since the magnetic features of graphene can be readily masked by the presence of magnetic residues from synthesis itself or sample handling, the issue of magnetic impurities and correct data interpretations is also addressed. Finally, current problems and challenges in magnetism of graphene and related 2D materials and future potential applications are also highlighted.

Lattice dynamics of the rare-earth element samarium

NASA Astrophysics Data System (ADS)

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

2013-12-01

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

Evidence of an inverted hexagonal phase in self-assembled phospholipid-DNA-metal complexes

NASA Astrophysics Data System (ADS)

Francescangeli, O.; Pisani, M.; Stanic, V.; Bruni, P.; Weiss, T. M.

2004-08-01

We report the first observation of an inverted hexagonal phase of phospholipid-DNA-metal complexes. These ternary complexes are formed in a self-assembled manner when water solutions of neutral lipid dioleoylphosphatidylethanolamine (DOPE), DNA and divalent metal cations (Me2+; Me=Fe, Co, Mg, Mn) are mixed, which represents a striking example of supramolecular chemistry. The structure, derived from synchrotron X-ray diffraction, consists of cylindrical DNA strands coated by neutral lipid monolayers and arranged on a two-dimensional hexagonal lattice (HIIc). Besides the fundamental aspects, DOPE-DNA-Me2+ complexes may be of great interest as efficient nonviral delivery systems in gene therapy applications because of the low inherent cytotoxicity and the potential high transfection efficiency.

Magnetic and High-Frequency Dielectric Parameters of Divalent Ion-Substituted W-Type Hexagonal Ferrites

NASA Astrophysics Data System (ADS)

Ali, Akbar; Grössinger, R.; Imran, Muhammad; Khan, M. Ajmal; Elahi, Asmat; Akhtar, Majid Niaz; Mustafa, Ghulam; Khan, Muhammad Azhar; Ullah, Hafeez; Murtaza, Ghulam; Ahmad, Mukhtar

2017-02-01

Polycrystalline W-type hexagonal ferrites with chemical formulae Ba0.5Sr0.5 Co2- x Me x Fe16O27 ( x = 0, 0.5, Me = Mn, Mg, Zn, Ni) have been prepared using sol-gel autocombustion. It has been reported in our earlier published work that all the samples exhibit a single-phase W-type hexagonal structure which was confirmed by x-ray diffraction (XRD) analysis. The values of bulk density lie in the range of 4.64-4.78 g/cm3 for all the samples which are quite high as compared to those for other types of hexaferrites. It was also observed that Zn-substituted ferrite reflects the highest (14.7 × 107 Ω-cm) whereas Mn-substituted ferrite has the lowest (11.3 × 107 Ω-cm) values of direct current (DC) electrical resistivity. The observed values of saturation magnetization ( M s) are found to be in the range of 62.01-68.7 emu/g depending upon the type of cation substitution into the hexagonal lattice. All the samples exhibit a typical soft magnetic character with low values of coercivity ( H c) that are in the range of 26-85 Oe. These ferrites may be promising materials for microwave absorbers due to their higher saturation magnetization and low coercivities. Both the dielectric constant and tangent loss decrease with increasing frequency in the lower frequency region and become constant in the higher frequency region. The much lower dielectric constant obtained in this study makes the investigated ferrites very useful for high-frequency applications, i.e. dielectric resonators and for camouflaging military targets such as ships, tanks and aircrafts, etc.

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

PubMed

Wang, Qisheng; Safdar, Muhammad; Xu, Kai; Mirza, Misbah; Wang, Zhenxing; He, Jun

2014-07-22

Van der Waals epitaxy (vdWE) is of great interest due to its extensive applications in the synthesis of ultrathin two-dimensional (2D) layered materials. However, vdWE of nonlayered functional materials is still not very well documented. Here, although tellurium has a strong tendency to grow into one-dimensional nanoarchitecture due to its chain-like structure, we successfully realize 2D hexagonal tellurium nanoplates on flexible mica sheets via vdWE. Chemically inert mica surface is found to be crucial for the lateral growth of hexagonal tellurium nanoplates since it (1) facilitates the migration of tellurium adatoms along mica surface and (2) allows a large lattice mismatch. Furthermore, 2D tellurium hexagonal nanoplates-based photodetectors are in situ fabricated on flexible mica sheets. Efficient photoresponse is obtained even after bending the device for 100 times, indicating 2D tellurium hexagonal nanoplates-based photodetectors on mica sheets have a great application potential in flexible and wearable optoelectronic devices. We believe the fundamental understanding of vdWE effect on the growth of 2D tellurium hexagonal nanoplate can pave the way toward leveraging vdWE as a useful channel to realize the 2D geometry of other nonlayered materials.

Stages in molecular beam epitaxy growth of GaAs nanowires studied by x-ray diffraction.

PubMed

Mariager, Simon O; Lauridsen, Søren L; Sørensen, Claus B; Dohn, Asmus; Willmott, Phillip R; Nygård, Jesper; Feidenhans'l, Robert

2010-03-19

GaAs nanowires were grown by molecular beam epitaxy and studied by glancing-angle x-ray diffraction during five different stages of the growth process. An entire forest of randomly positioned epitaxial nanowires was sampled simultaneously and a large variation in the Au-Ga catalyst was found. Au, AuGa, AuGa(2) and the hexagonal beta phase were all identified in several orientations and in similar amounts. The nanowires are shown to consist of regular zinc blende crystal, its twin and the hexagonal wurtzite. The evolution of the various Au-Ga catalysts and the development in the twin to the wurtzite abundance ratio indicate that the Au catalyst is saturated upon initiation of growth leading to an increased amount of wurtzite structure in the wires. A specular x-ray scan identifies the various Au-Ga alloys, three Au lattice constants and a rough interface between nanowires and catalyst. Reciprocal space maps were obtained around Au Bragg points and show the development of the Au catalyst from a distribution largely oriented with respect to the lattice to a non-uniform distribution with several well-defined lattice constants.

Study on the solid solution of YMn{sub 1-x}Fe{sub x}O{sub 3}: Structural, magnetic and dielectric properties

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

Samal, S.L.; Green, W.; Lofland, S.E.

The solid solution of YMn{sub 1-x}Fe{sub x}O{sub 3} (x=0.0, 0.1, 0.2, 0.3, 0.5, 1.0) was synthesized from the citrate precursor route. The hexagonal crystal structure related to YMnO{sub 3} was stable for x{<=}0.3. Rietveld refinement was carried out on the composition for x=0.3 and was refined to a major hexagonal phase ({approx}97%) with 3% of orthorhombic Y(Fe/Mn)O{sub 3} phase. The a-axis lattice constant increases and the c-axis lattice constant decreases with x for x{<=}0.2. The increase in the c-axis lattice constant at x=0.3 could be due to the doping of significant amount of d{sup 5} ion (high spin Fe{sup 3+}more » ion) in a trigonal bipyramidal crystal field. The detailed structural, magnetic and dielectric properties are discussed. - Graphical abstract: Temperature dependence of {epsilon} of YMn{sub 1-x}Fe{sub x}O{sub 3} (0.0{<=}x{<=}0.3) at 100 kHz. Inset shows the temperature variation of inverse magnetic susceptibility.« less

Real-Time Examination of Atomistic Mechanisms during Shock-Induced Structural Transformation in Silicon

DOE PAGES

Turneaure, Stefan J.; Sinclair, N.; Gupta, Y. M.

2016-07-20

Experimental determination of atomistic mechanisms linking crystal structures during a compression driven solid-solid phase transformation is a long standing and challenging scientific objective. Also, when using new capabilities at the Dynamic Compression Sector at the Advanced Photon Source, the structure of shocked Si at 19 GPa was identified as simple hexagonal and the lattice orientations between ambient cubic diamond and simple hexagonal structures were related. Furthermore, this approach is general and provides a powerful new method for examining atomistic mechanisms during stress-induced structural changes.

Structure and magnetism in LaCoO 3

DOE PAGES

Belanger, David P.; Keiber, T.; Bridges, Frank; ...

2015-12-11

In this paper, the temperature dependence of the hexagonal lattice parameter c of single crystal LaCoO 3 (LCO) with H = 0 and 800 Oe, as well as LCO bulk powders with H = 0, was measured using high-resolution x-ray scattering near the transition temperature T o ≈ 35 K. The change of c(T ) is well characterized by a power law in T – T o for T > T o and by a temperature independent constant for T < T o when convoluted with a Gaussian function of width 8.5 K. Finally, this behavior is discussed in themore » context of the unusual magnetic behavior observed in LCO as well as recent generalized gradient approximation calculations.« less

Epitaxial hexagonal materials on IBAD-textured substrates

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

Matias, Vladimir; Yung, Christopher

2017-08-15

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

Synthesis of Few-Layer, Large Area Hexagonal-Boron Nitride by Pulsed Laser Deposition (POSTPRINT)

DTIC Science & Technology

2014-09-01

methods. Analysis of the as-deposited films reveals epitaxial- like growth on the nearly lattice matched HOPG substrate, resulting in a polycrystalline ɦ...epitaxial like growth on the nearly lattice matched HOPG substrate, resulting in a polycrystalline h BN film, and amorphous BN (a BN) on the sapphire...BNxOy observed as a shoulder on the B 1s spectra is seen in other polycrystalline h BN films [16], and is most likely due to exposure to ambient

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

Gawai, U. P.; Dole, B. N.; Khawal, H. A.

Ag doped ZnO nanocrystals were synthesized by co-precipitation method with the nominal compositions (x=0.00, 0.02, 0.04, 0.06). The as-synthesized Ag doped ZnO nanocrystals were characterized by X-ray diffraction (XRD), FTIR and UV-Vis. From XRD patterns samples shows hexagonal structure. The average crystallite size is in the range of 41-47 nm. All as synthesized Zn{sub 1−x}Ag{sub x}O nanocrystals are highly textured, with wurtzite structure along the (101) growth direction. The energy band gap of pure and Ag doped ZnO were calculated from UV-Vis spectra. FTIR spectra were confirmed that Ag substituted into ZnO. Chemical species of the samples were detected using FTIRmore » spectra An increase in the hexagonal lattice parameters of ZnO is observed on increasing the Ag concentration. An optical absorption study shows an increment in the band gap with increasing Ag content. From optical study the samples determines blue shift. Atomic packing fraction (APF) and c/a ratio were calculated using XRD data. It confirms the formation of ZnO with the stretching vibrational mode around at 506 to 510 cm{sup −1}.« less

Stability, elastic and electronic properties of a novel BN2 sheet with extended hexagons with N-N bonds

NASA Astrophysics Data System (ADS)

Waters, Kevin; Pandey, Ravindra

2018-04-01

A new B-N monolayer material (BN2) consisting of a network of extended hexagons is predicted using density functional theory. The distinguishable nature of this 2D material is found to be the presence of the bonded N atoms (N-N) in the lattice. Analysis of the phonon dispersion curves show this phase of BN2 to be stable. The calculated elastic properties exhibit anisotropic mechanical properties that surpass graphene in the armchair direction. The BN2 monolayer is metallic with in-plane p states dominating the Fermi level. Novel applications resulting from a strong anisotropic mechanical strength together with the metallic properties of the BN2 sheet with the extended hexagons with N-N bonds may enable future innovation at the nanoscale.

Crystallographic characterizations of eutectic and secondary carbides in a Fe-12Cr-2.5Mo-1.5W-3V-1.25C alloy

NASA Astrophysics Data System (ADS)

Guo, Jing; Liu, Ligang; Feng, Yunli; Liu, Sha; Ren, Xuejun; Yang, Qingxiang

2017-03-01

In this work, the morphology and structures of the eutectic and secondary carbides in a new high chromium Fe-12Cr-2.5Mo-1.5W-3V-1.25C designed for cold-rolling work roll were systematically studied. The precipitated carbides inside the grains and along the grain boundaries were investigated with optical microscope, scanning electron microscopy with energy dispersive spectroscopy, transmission electron microscopy and X-Ray diffraction. Selected area diffraction patterns have been successfully used to identify the crystal formation and lattice constants of the carbides with different alloying elements. The results show that the eutectic carbides precipitated contain MC and M2C distributed along the grain boundaries with dendrite feature. The composition and crystal structure analysis shows that the eutectic MC carbides contain VC and WC with a cubic and hexagonal crystal lattice structures respectively, while the eutectic M2C carbides predominantly contain V2C and Mo2C with orthorhombic and hexagonal crystal lattices respectively. The secondary carbides contain MC, M2C, M7C3 formed along the grain boundaries and their sizes are much larger than the eutectic carbides ones. The secondary M23C6 is much small (0.3-0.5μm) and is distributed dispersively inside the grain. Similar to the eutectic carbides, the secondary carbides also contain VC, WC, V2C, and Mo2C. M7C3 is hexagonal (Fe,Cr)7C3, while M23C6 is indexed to be in a cubic crystal form.

Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites

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

Ling, Florence T.; Post, Jeffrey E.; Heaney, Peter J.

The characterization of birnessite structures is particularly challenging for poorly crystalline materials of biogenic origin, and a determination of the relative concentrations of triclinic and hexagonal birnessite in a mixed assemblage has typically required synchrotron-based spectroscopy and diffraction approaches. In this study, Fourier-transform infrared spectroscopy (FTIR) is demonstrated to be capable of differentiating synthetic triclinic Na-birnessite and synthetic hexagonal H-birnessite. Furthermore, IR spectral deconvolution of peaks resulting from Mnsingle bondO lattice vibrations between 400 and 750 cm - 1 yield results comparable to those obtained by linear combination fitting of synchrotron X-ray absorption fine structure (EXAFS) data when applied tomore » known mixtures of triclinic and hexagonal birnessites. Density functional theory (DFT) calculations suggest that an infrared absorbance peak at ~ 1628 cm - 1 may be related to OH vibrations near vacancy sites. The integrated intensity of this peak may show sensitivity to vacancy concentrations in the Mn octahedral sheet for different birnessites.« less

Influence of Co doping on combined photocatalytic and antibacterial activity of ZnO nanoparticles

NASA Astrophysics Data System (ADS)

Anandan, M.; Dinesh, S.; Krishnakumar, N.; Balamurugan, K.

2016-11-01

The present work aims to investigate the structural, optical, photocatalyst and antibacterial properties of bare and cobalt doped ZnO nanoparticles (NPs) with different concentrations Zn1-x Co x O (x = 0, 0.03, 0.06 and 0.09) synthesized by co-precipitation method. The XRD patterns confirmed that all samples of cobalt doped ZnO nanostructures revealed the formation of single phase having hexagonal wurtzite structure with crystallite size in the range of 31-41 nm. Further, the decreasing trend in lattice parameters and grain sizes were also seen with increasing doping concentrations which confirms the incorporation of Co ions into the ZnO lattice. This result was further supported by the FT-IR data. HR-TEM images demonstrated the distinct hexagonal like morphology with small agglomeration. The UV-visible absorption spectra exhibits red shift with increase in Co doping concentration in ZnO while corresponding bandgap energy of cobalt doped ZnO NPs decreased with increased Co doping concentration. PL spectra showed a weak UV and visible emission band which may be ascribed to the reduction in oxygen vacancy and defects by cobalt doping. XPS and EDX spectral results confirm the composition and the purity of Co doped ZnO NPs. Furthermore, the Co doped ZnO NPs were found to exhibit lesser photocatalytic activity for the degradation of methyl green dye under UV light illumination in comparison with the bare ZnO NPs. Moreover, anti-bacterial studies reveals that the Co doped ZnO NPs possess more antibacterial effect against gram positive Basillus subtills and gram negative Klebsiella pneumoniae bacterial strains than the bare ZnO NPs.

Gravity Effects in Diffusive Coarsening of Bubble Lattices: von Neumann's Law

NASA Technical Reports Server (NTRS)

Noever, David A.

2000-01-01

von Neumann modelled the evolution of two-dimensional soap froths as a purely diffusive phenomenon; the area growth of a given cell was found to depend only on the geometry of the bubble lattice. In the model, hexagons are stable, pentagons shrink and heptagons grow. The simplest equivalent to the area growth law is / approximately t(sub beta). The result depends on assuming (1) an incompressible gas; (2) bubble walls which meet at 120 deg and (3) constant wall thickness and curvature. Each assumption is borne out in experiments except the last one: bubble wall thickness between connecting cells varies in unit gravity because of gravity drainage. The bottom part of the soap membrane is thickened, the top part is thinned, such that gas diffusion across the membrane shows a complex dependence on gravity. As a result, experimental tests of von Neumann's law have been influenced by effects of gravity; fluid behavior along cell borders can give non-uniform wall thicknesses and thus alter the effective area and gas diffusion rates between adjacent bubbles. For area plotted as a function of time, Glazier (J.A. Glazier, S.P. Gross, and I. Stavans, Phys. Rev. A. 36, 306 (1987); J. Stavans, J.A, Glazier, Phys. Rev. Lett. 62, 1318 (1989).) suggest that in some cases their failure to observe von Neumann's predicted growth exponent ((sup beta)theor(sup =1; beta)exp(sup =0.70 + 0.10)) may have been the result of such "fluid drainage onto the lower glass plate". Additional experiments which varied plate spacing gave different beta exponents in a fashion consistent with this suggestion. During preliminary long duration experiments (approximately 100 h) aboard Spacelab-J, a low-gravity test of froth coarsening has examined (1) power law scaling of von Neumann's law (beta values) in the appropriate diffusive limits; (2) new bubble lattice dynamics such as greater fluid wetting behavior on froth membranes in low gravity; and (3) explicit relations for the gravity dependence of the second moment (or disorder parameter) governing the geometric spread in cell-sidedness around the mean of perfect hexagonal filling. By reducing the gravity-induced distortion in lattice wall thickness, the diffusion-limited regime of bubble coarsening becomes available for performing critical tests of network dynamics.

CePd2Ga3 and CePd2Zn3 - Kondo lattices and magnetic behaviour

NASA Astrophysics Data System (ADS)

Bartha, A.; Vališka, M.; Míšek, M.; Proschek, P.; Kaštil, J.; Dušek, M.; Sechovský, V.; Prokleška, J.

2018-05-01

We report the single crystal properties of CePd2Zn3 and CePd2Ga3 compounds. The compounds were prepared by Bridgman method in high-frequency induction furnace. Both compounds adopt the hexagonal PrNi2Al3-type structure with a = 5.3914(2) Å, c = 4.3012(2) Å for CePd2Zn3 and a = 5.4106(8) Å, c = 4.2671(8) Å for CePd2Ga3, respectively. CePd2Zn3 orders antiferromagnetically below TN = 1.9 K. Magnetoresistance measurements revealed a crossover at Bc = 0.95 T. CePd2Ga3 orders ferromagnetically at TC = 6.7 K. Applied hydrostatic pressure reduces the value of the Curie-temperature (rate ∂TC / ∂ p = 0.9 K GPa -1) down to 3.9 K at 3.2 GPa. Both compounds display a strong magnetocrystalline anisotropy with easy axis of magnetization perpendicular to the c-axis in the hexagonal lattice.

Interplay between topology and disorder in a two-dimensional semi-Dirac material

NASA Astrophysics Data System (ADS)

Sriluckshmy, P. V.; Saha, Kush; Moessner, Roderich

2018-01-01

We investigate the role of disorder in a two-dimensional semi-Dirac material characterized by a linear dispersion in one direction and a parabolic dispersion in the orthogonal direction. Using the self-consistent Born approximation, we show that disorder can drive a topological Lifshitz transition from an insulator to a semimetal, as it generates a momentum-independent off-diagonal contribution to the self-energy. Breaking time-reversal symmetry enriches the topological phase diagram with three distinct regimes—single-node trivial, two-node trivial, and two-node Chern. We find that disorder can drive topological transitions from both the single- and two-node trivial to the two-node Chern regime. We further analyze these transitions in an appropriate tight-binding Hamiltonian of an anisotropic hexagonal lattice by calculating the real-space Chern number. Additionally, we compute the disorder-averaged entanglement entropy which signals both the topological Lifshitz and Chern transition as a function of the anisotropy of the hexagonal lattice. Finally, we discuss experimental aspects of our results.

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

NASA Technical Reports Server (NTRS)

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

2017-01-01

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

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

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

Americium alloys with gold and copper

NASA Astrophysics Data System (ADS)

Radchenko, V. M.; Ryabinin, M. A.; Chernakova, T. A.; Tomilin, S. V.

2010-03-01

Presented are results of the production and X-ray examination of micro-samples of americium-241 compounds with gold and copper produced by high-temperature condensation of metal americium vapor onto corresponding substrates. No mutual solubility of the investigated system components was revealed at room temperature. The following three intermetallic compounds were revealed in the Am-Au system: Au6Am with tetragonal lattice of the Au6Sm structural type, AuAm with orthorhombic lattice of the CuCe structural type and AuAm with cubic lattice. The Am-Cu system showed the intermetallic compound Cu5Am (Cu7Am) with a hexagonal lattice of the Cu5Ca(Cu7Tb) structure type. An effect of the 241Am nuclide alpha-activity on the crystal structure of the produced intermetallide was studied.

Large Excitonic Reflectivity of Monolayer MoSe2 Encapsulated in Hexagonal Boron Nitride

NASA Astrophysics Data System (ADS)

Scuri, Giovanni; Zhou, You; High, Alexander A.; Wild, Dominik S.; Shu, Chi; De Greve, Kristiaan; Jauregui, Luis A.; Taniguchi, Takashi; Watanabe, Kenji; Kim, Philip; Lukin, Mikhail D.; Park, Hongkun

2018-01-01

We demonstrate that a single layer of MoSe2 encapsulated by hexagonal boron nitride can act as an electrically switchable mirror at cryogenic temperatures, reflecting up to 85% of incident light at the excitonic resonance. This high reflectance is a direct consequence of the excellent coherence properties of excitons in this atomically thin semiconductor. We show that the MoSe2 monolayer exhibits power-and wavelength-dependent nonlinearities that stem from exciton-based lattice heating in the case of continuous-wave excitation and exciton-exciton interactions when fast, pulsed laser excitation is used.

Structural ordering of casein micelles on silicon nitride micro-sieves during filtration.

PubMed

Gebhardt, Ronald; Holzmüller, Wolfgang; Zhong, Qi; Müller-Buschbaum, Peter; Kulozik, Ulrich

2011-11-01

The paper reports on the structure and formation of casein micelle deposits on silicon nitride micro-sieves during the frontal filtration. The most frequent radius of the fractionated casein micelles we use is R=60 nm as detected by static light scattering (SLS) and atomic force microscopy (AFM). We estimate the size and size distribution of the casein micelles which pass through the micro-sieve during the filtration process. A sharpening of the size distribution at the beginning of the filtration process (t=40s) is followed by a broadening and a shift of the most frequent radii towards smaller sizes at later times (t=840 s). The size distribution of the micelles deposited on the micro-sieve during filtration is bimodal and consists of the largest and smallest micelles. At larger filtration times, we observe a shift of both deposited size classes towards smaller sizes. The atomic force micrographs of the reference sample reveal a tendency of the casein micelles to order in a hexagonal lattice when deposited on the micro-sieves by solution casting. The deposition of two size classes can be explained by a formation of a mixed hexagonal lattice with large micelles building up the basis lattice and smaller sizes filling octahedral and tetrahedral holes of the lattice. The accompanied compression with increasing thickness of the casein layer could result from preferential deposition of smaller sizes in the course of the filtration. Copyright © 2011 Elsevier B.V. All rights reserved.

A quest for 2D lattice materials for actuation

NASA Astrophysics Data System (ADS)

Pronk, T. N.; Ayas, C.; Tekõglu, C.

2017-08-01

In the last two decades, most of the studies in shape morphing technology have focused on the Kagome lattice materials, which have superior properties such as in-plane isotropy, high specific stiffness and strength, and low energy requirement for actuation of its members. The Kagome lattice is a member of the family of semi-regular tessellations of the plane. Two fundamental questions naturally arise: i-) What makes a lattice material suitable for actuation? ii-) Are there other tessellations more effective than the Kagome lattice for actuation? The present paper tackles both questions, and provides a clear answer to the first one by comparing an alternative lattice material, the hexagonal cupola, with the Kagome lattice in terms of mechanical/actuation properties. The second question remains open, but, hopefully easier to challenge owing to a newly-discovered criterion: for an n-dimensional (n = 2 , 3) in-plane isotropic lattice material to be suitable for actuation, its pin-jointed equivalent must obey the generalised Maxwell's rule, and must possess M = 3(n - 1) non strain-producing finite kinematic mechanisms.

Intrinsic Dirac half-metal and quantum anomalous Hall phase in a hexagonal metal-oxide lattice

NASA Astrophysics Data System (ADS)

Zhang, Shou-juan; Zhang, Chang-wen; Zhang, Shu-feng; Ji, Wei-xiao; Li, Ping; Wang, Pei-ji; Li, Sheng-shi; Yan, Shi-shen

2017-11-01

The quantum anomalous Hall (QAH) effect has attracted extensive attention due to time-reversal symmetry broken by a staggered magnetic flux emerging from ferromagnetic ordering and spin-orbit coupling. However, the experimental observations of the QAH effect are still challenging due to its small nontrivial bulk gap. Here, based on density functional theory and Berry curvature calculations, we propose the realization of intrinsic QAH effect in two-dimensional hexagonal metal-oxide lattice, N b2O3 , which is characterized by the nonzero Chern number (C =1 ) and chiral edge states. Spin-polarized calculations indicate that it exhibits a Dirac half-metal feature with temperature as large as TC=392 K using spin-wave theory. When the spin-orbit coupling is switched on, N b2O3 becomes a QAH insulator. Notably, the nontrivial topology is robust against biaxial strain with its band gap reaching up to Eg=75 meV , which is far beyond room temperature. A tight-binding model is further constructed to understand the origin of nontrivially electronic properties. Our findings on the Dirac half-metal and room-temperature QAH effect in the N b2O3 lattice can serve as an ideal platform for developing future topotronics devices.

Halogen-Adatom Mediated Phase Transition of Two-Dimensional Molecular Self-Assembly on a Metal Surface.

PubMed

Niu, Tianchao; Wu, Jinge; Ling, Faling; Jin, Shuo; Lu, Guanghong; Zhou, Miao

2018-01-09

Construction of tunable and robust two-dimensional (2D) molecular arrays with desirable lattices and functionalities over a macroscopic scale relies on spontaneous and reversible noncovalent interactions between suitable molecules as building blocks. Halogen bonding, with active tunability of direction, strength, and length, is ideal for tailoring supramolecular structures. Herein, by combining low-temperature scanning tunneling microscopy and systematic first-principles calculations, we demonstrate novel halogen bonding involving single halogen atoms and phase engineering in 2D molecular self-assembly. On the Au(111) surface, we observed catalyzed dehalogenation of hexabromobenzene (HBB) molecules, during which negatively charged bromine adatoms (Br δ- ) were generated and participated in assembly via unique C-Br δ+ ···Br δ- interaction, drastically different from HBB assembly on a chemically inert graphene substrate. We successfully mapped out different phases of the assembled superstructure, including densely packed hexagonal, tetragonal, dimer chain, and expanded hexagonal lattices at room temperature, 60 °C, 90 °C, and 110 °C, respectively, and the critical role of Br δ- in regulating lattice characteristics was highlighted. Our results show promise for manipulating the interplay between noncovalent interactions and catalytic reactions for future development of molecular nanoelectronics and 2D crystal engineering.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-04-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed Central

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-01-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained. Images PMID:866188

Ion-exchange synthesis and superconductivity at 8.6 K of Na2Cr3As3 with quasi-one-dimensional crystal structure

NASA Astrophysics Data System (ADS)

Mu, Qing-Ge; Ruan, Bin-Bin; Pan, Bo-Jin; Liu, Tong; Yu, Jia; Zhao, Kang; Chen, Gen-Fu; Ren, Zhi-An

2018-03-01

A Cr-based quasi-one-dimensional superconductor N a2 Cr3As3 was synthesized by an ion-exchange method in a sodium naphthalenide solution. The crystals are threadlike and the structure was analyzed by x-ray diffraction with a noncentrosymmetric hexagonal space group P -6 m 2 (No. 187), in which the (Cr3As3 )2 - linear chains are separated by N a+ ions, and the refined lattice parameters are a =9.239 (2 )Å and c =4.209 (6 )Å . The measurements for electrical resistivity, magnetic susceptibility, and heat capacity reveal a superconducting transition with unconventional characteristic at 8.6 K, which exceeds that of all previously reported Cr-based superconductors.

Structure, magnetic, and electrical properties of Zn1-xMnxO material

NASA Astrophysics Data System (ADS)

Sebayang, P.; Hulu, S. F.; Nasruddin, Aryanto, D.; Kurniawan, C.; Subhan, A.; Sudiro, T.; Ginting, M.

2017-07-01

ZnO and MnO2 powder were synthesized using solid state reaction method to produce Zn1-xMnxO materials. Effect of dopant concentrations at the material of Zn1-xMnxO (x = 0.015, 0.02, 0.025) to the change of crystal structure, electrical and magnetic properties was studied. The X-ray diffraction (XRD) result of the samples that were doped with Mn showed a hexagonal wurtzite polycrystalline structure. The addition of Mn dopant resulting the decrease of lattice parameters and peaks intensity. The significant increase of the peak intensity occurred at x = 0.02, which also indicated an increase in the crystal quality of ZnO. The change of the ZnO structure affected the electrical and magnetic properties of the samples.

Investigation on the reflector/moderator geometry and its effect on the neutron beam design in BNCT.

PubMed

Kasesaz, Y; Rahmani, F; Khalafi, H

2015-12-01

In order to provide an appropriate neutron beam for Boron Neutron Capture Therapy (BNCT), a special Beam Shaping Assembly (BSA) must be designed based on the neutron source specifications. A typical BSA includes moderator, reflector, collimator, thermal neutron filter, and gamma filter. In common BSA, the reflector is considered as a layer which covers the sides of the moderator materials. In this paper, new reflector/moderator geometries including multi-layer and hexagonal lattice have been suggested and the effect of them has been investigated by MCNP4C Monte Carlo code. It was found that the proposed configurations have a significant effect to improve the thermal to epithermal neutron flux ratio which is an important neutron beam parameter. Copyright © 2015 Elsevier Ltd. All rights reserved.

Novel Red-Orange Phosphors Na2BaMg(PO4)2:Pr3+: Synthesis, Crystal Structure and Photoluminescence Performance

NASA Astrophysics Data System (ADS)

Pan, Lu; Yang, Xiaozhan; Xiong, Chaoyue; Deng, Dashen; Qin, Chunlin; Feng, Wenlin

2018-01-01

A series of new red-orange emission phosphors Na2BaMg(PO4)2:Pr3+ were synthesised by a high-temperature solid-state reaction. The crystal structure and photoluminescence properties of these samples were characterised by X-ray diffraction and spectroscopic measurements. This compound holds P3̅m1 space group of the trigonal system with the lattice parameters of hexagonal cell a=0.5304(3) nm and c=0.6989(3) nm. The phosphor emits the strongest peak at 606 nm when excited by 449 nm. The average Commission Internationale de l'Eclairage chromaticity coordinates calculated for the phosphors are (0.52, 0.46). The results demonstrate the potential application of these phosphors in solid-state lighting and other fields.

Playing relativistic billiards beyond graphene

NASA Astrophysics Data System (ADS)

Sadurní, E.; Seligman, T. H.; Mortessagne, F.

2010-05-01

The possibility of using hexagonal structures in general, and graphene in particular, to emulate the Dirac equation is the topic under consideration here. We show that Dirac oscillators with or without rest mass can be emulated by distorting a tight-binding model on a hexagonal structure. In the quest to make a toy model for such relativistic equations, we first show that a hexagonal lattice of attractive potential wells would be a good candidate. Firstly, we consider the corresponding one-dimensional (1D) model giving rise to a 1D Dirac oscillator and then construct explicitly the deformations needed in the 2D case. Finally, we discuss how such a model can be implemented as an electromagnetic billiard using arrays of dielectric resonators between two conducting plates that ensure evanescent modes outside the resonators for transversal electric modes, and we describe a feasible experimental setup.

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

NASA Astrophysics Data System (ADS)

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.

Resonant x-ray scattering from a skyrmion lattice

NASA Astrophysics Data System (ADS)

Roy, S.; Langner, M. C.; Mishra, S. K.; Lee, J. C. T.; Shi, X. W.; Hossain, M. A.; Chuang, Y.-D.; Kevan, S. D.; Schoenlein, R. W.; Seki, S.; Tokura, Y.

2014-03-01

Topologically protected novel phases in condensed matter systems are a current research topic of tremendous interest due to both the unique physics and their potential in device applications. Skyrmions are a topological phase that in magnetic systems manifest as a hexagonal lattice of spin-swirls. We report the first observation of the skyrmion lattice using resonant soft x-ray diffraction in Cu2OSeO3, a cubic insulator that exhibits degenerate helical magnetic structures along <100> axes in zero magnetic field. Within a narrow window of temperature and applied magnetic field we observed the six fold symmetric satellite peaks due to the skyrmion lattice around the (001) lattice Bragg peak. As a function of incident photon energy a rotational splitting of the skyrmion satellite peaks was observed that we ascribe to the two Cu sublattices of Cu2OSeO3, with different magnetically active orbitals. The splitting implies a long wavelength modulation of the skyrmion lattice. Work supported by U.S. DOE.

Environmentally friendly gamma-MnO2 hexagon-based nanoarchitectures: structural understanding and their energy-saving applications.

PubMed

Wu, Changzheng; Xie, Wei; Zhang, Miao; Bai, Liangfei; Yang, Jinlong; Xie, Yi

2009-01-01

Although about 200,000 metric tons of gamma-MnO(2) are used annually worldwide for industrial applications, the gamma-MnO(2) structure is still known to possess a highly ambiguous crystal lattice. To better understand the gamma-MnO(2) atomic structure, hexagon-based nanoarchitectures were successfully synthesized and used to elucidate its internal structure for the present work. The structural analysis results, obtained from the hexagon-based nanoarchitectures, clearly show the coexistence of akhtenskite (epsilon-MnO(2)), pyrolusite (beta-MnO(2)), and ramsdellite in the so-called gamma-MnO(2) phase and verified the heterogeneous phase assembly of the gamma-MnO(2) state, which violates the well-known "De Wolff" model and derivative models, but partially accords with Heuer's results. Furthermore, heterogeneous gamma-MnO(2) assembly was found to be a metastable structure under hydrothermal conditions, and the individual components of the heterogeneous gamma-MnO(2) system have structural similarities and a high lattice matches with pyrolusite (beta-MnO(2)). The as-obtained gamma-MnO(2) nanoarchitectures are nontoxic and environmentally friendly, and the application of such nanoarchitectures as support matrices successfully mitigates the common problems for phase-change materials of inorganic salts, such as phase separation and supercooling-effects, thereby showing prospect in energy-saving applications in future "smart-house" systems.

Optical properties of spray coated layers with carbon nanotubes and graphene nanoplatelets

NASA Astrophysics Data System (ADS)

Lorenc, Zofia; Krzeminski, Jakub; Wroblewski, Grzegorz; Salbut, Leszek

2016-04-01

Carbon nanotubes as well as graphene are allotropic forms of carbon. Graphene is a two dimensional (2D) form of atomic-scale, hexagonal lattice, while carbon nanotube is a cylindrical nanostructure composed of a rolled sheet of graphene lattice at specific and discrete angles. Both of discussed materials have a high potential for modern engineering, especially in organic and printed electronics. High transparency in the visible part of the electromagnetic spectrum and low electrical resistance are desirable features in various applications and may be fulfilled with studied carbon nanomaterials. They have chances to become an important technological improvement in customers electronic devices by applying them to electrodes production in flexible screens and light sources. Graphene end carbon nanotubes are conceptually similar. However, characteristic properties of these two substances are different. In the article authors present the results of the transmission in visible electromagnetic spectrum characteristics of different samples. This parameter and the resistance of electrodes are tested, analysed and compared. Characteristics of optical transmittance against resistance with the optimal point of that relationship are presented in paper. Moreover, dependency of graphene nanoplatelets agglomerates arrangement against type of nano-fillers is shown. Two groups of tested inks contain graphene nanoplatelets with different fillers diameters. The third group contains carbon nanotubes. Described parameters are important for production process and results of analysis can be used by technologists working with elastic electronics.

Growth, characterization and estimation of lattice strain and size in CdS nanoparticles: X-ray peak profile analysis

NASA Astrophysics Data System (ADS)

Solanki, Rekha Garg; Rajaram, Poolla; Bajpai, P. K.

2018-05-01

This work is based on the growth, characterization and estimation of lattice strain and crystallite size in CdS nanoparticles by X-ray peak profile analysis. The CdS nanoparticles were synthesized by a non-aqueous solvothermal method and were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), Raman and UV-visible spectroscopy. XRD confirms that the CdS nanoparticles have the hexagonal structure. The Williamson-Hall (W-H) method was used to study the X-ray peak profile analysis. The strain-size plot (SSP) was used to study the individual contributions of crystallite size and lattice strain from the X-rays peaks. The physical parameters such as strain, stress and energy density values were calculated using various models namely, isotropic strain model, anisotropic strain model and uniform deformation energy density model. The particle size was estimated from the TEM images to be in the range of 20-40 nm. The Raman spectrum shows the characteristic optical 1LO and 2LO vibrational modes of CdS. UV-visible absorption studies show that the band gap of the CdS nanoparticles is 2.48 eV. The results show that the crystallite size estimated from Scherrer's formula, W-H plots, SSP and the particle size calculated by TEM images are approximately similar.

Density functional calculations of the Mössbauer parameters in hexagonal ferrite SrFe12O19

NASA Astrophysics Data System (ADS)

Ikeno, Hidekazu

2018-03-01

Mössbauer parameters in a magnetoplumbite-type hexagonal ferrite, SrFe12O19, are computed using the all-electron band structure calculation based on the density functional theory. The theoretical isomer shift and quadrupole splitting are consistent with experimentally obtained values. The absolute values of hyperfine splitting parameters are found to be underestimated, but the relative scale can be reproduced. The present results validate the site-dependence of Mössbauer parameters obtained by analyzing experimental spectra of hexagonal ferrites. The results also show the usefulness of theoretical calculations for increasing the reliability of interpretation of the Mössbauer spectra.

Topological chiral phonons in center-stacked bilayer triangle lattices

NASA Astrophysics Data System (ADS)

Xu, Xifang; Zhang, Wei; Wang, Jiaojiao; Zhang, Lifa

2018-06-01

Since chiral phonons were found in an asymmetric two-dimensional hexagonal lattice, there has been growing interest in the study of phonon chirality, which were experimentally verified very recently in monolayer tungsten diselenide (2018 Science 359 579). In this work, we find chiral phonons with nontrivial topology in center-stacked bilayer triangle lattices. At the Brillouin-zone corners, (), circularly polarized phonons and nonzero phonon Berry curvature are observed. Moreover, we find that the phonon chirality remain robust with changing sublattice mass ratio and interlayer coupling. The chiral phonons at the valleys are demonstrated in doubler-layer sodium chloride along the [1 1 1] direction. We believe that the findings on topological chiral phonons in triangle lattices will give guidance in the study of chiral phonons in real materials and promote the phononic applications.

Large Area Stress Distribution in Crystalline Materials Calculated from Lattice Deformation Identified by Electron Backscatter Diffraction

NASA Astrophysics Data System (ADS)

Shao, Yongliang; Zhang, Lei; Hao, Xiaopeng; Wu, Yongzhong; Dai, Yuanbin; Tian, Yuan; Huo, Qin

2014-08-01

We report a method to obtain the stress of crystalline materials directly from lattice deformation by Hooke's law. The lattice deformation was calculated using the crystallographic orientations obtained from electron backscatter diffraction (EBSD) technology. The stress distribution over a large area was obtained efficiently and accurately using this method. Wurtzite structure gallium nitride (GaN) crystal was used as the example of a hexagonal crystal system. With this method, the stress distribution of a GaN crystal was obtained. Raman spectroscopy was used to verify the stress distribution. The cause of the stress distribution found in the GaN crystal was discussed from theoretical analysis and EBSD data. Other properties related to lattice deformation, such as piezoelectricity, can also be analyzed by this novel approach based on EBSD data.

Large area stress distribution in crystalline materials calculated from lattice deformation identified by electron backscatter diffraction.

PubMed

Shao, Yongliang; Zhang, Lei; Hao, Xiaopeng; Wu, Yongzhong; Dai, Yuanbin; Tian, Yuan; Huo, Qin

2014-08-05

We report a method to obtain the stress of crystalline materials directly from lattice deformation by Hooke's law. The lattice deformation was calculated using the crystallographic orientations obtained from electron backscatter diffraction (EBSD) technology. The stress distribution over a large area was obtained efficiently and accurately using this method. Wurtzite structure gallium nitride (GaN) crystal was used as the example of a hexagonal crystal system. With this method, the stress distribution of a GaN crystal was obtained. Raman spectroscopy was used to verify the stress distribution. The cause of the stress distribution found in the GaN crystal was discussed from theoretical analysis and EBSD data. Other properties related to lattice deformation, such as piezoelectricity, can also be analyzed by this novel approach based on EBSD data.

Large Area Stress Distribution in Crystalline Materials Calculated from Lattice Deformation Identified by Electron Backscatter Diffraction

PubMed Central

Shao, Yongliang; Zhang, Lei; Hao, Xiaopeng; Wu, Yongzhong; Dai, Yuanbin; Tian, Yuan; Huo, Qin

2014-01-01

We report a method to obtain the stress of crystalline materials directly from lattice deformation by Hooke's law. The lattice deformation was calculated using the crystallographic orientations obtained from electron backscatter diffraction (EBSD) technology. The stress distribution over a large area was obtained efficiently and accurately using this method. Wurtzite structure gallium nitride (GaN) crystal was used as the example of a hexagonal crystal system. With this method, the stress distribution of a GaN crystal was obtained. Raman spectroscopy was used to verify the stress distribution. The cause of the stress distribution found in the GaN crystal was discussed from theoretical analysis and EBSD data. Other properties related to lattice deformation, such as piezoelectricity, can also be analyzed by this novel approach based on EBSD data. PMID:25091314

Structure analysis of aluminium silicon manganese nitride precipitates formed in grain-oriented electrical steels

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

Bernier, Nicolas, E-mail: n.bernier@yahoo.fr; Xhoffer, Chris; Van De Putte, Tom, E-mail: tom.vandeputte@arcelormittal.com

We report a detailed structural and chemical characterisation of aluminium silicon manganese nitrides that act as grain growth inhibitors in industrially processed grain-oriented (GO) electrical steels. The compounds are characterised using energy dispersive X-ray spectrometry (EDX) and energy filtered transmission electron microscopy (EFTEM), while their crystal structures are analysed using X-ray diffraction (XRD) and TEM in electron diffraction (ED), dark-field, high-resolution and automated crystallographic orientation mapping (ACOM) modes. The chemical bonding character is determined using electron energy loss spectroscopy (EELS). Despite the wide variation in composition, all the precipitates exhibit a hexagonal close-packed (h.c.p.) crystal structure and lattice parameters ofmore » aluminium nitride. The EDX measurement of ∼ 900 stoichiometrically different precipitates indicates intermediate structures between pure aluminium nitride and pure silicon manganese nitride, with a constant Si/Mn atomic ratio of ∼ 4. It is demonstrated that aluminium and silicon are interchangeably precipitated with the same local arrangement, while both Mn{sup 2+} and Mn{sup 3+} are incorporated in the h.c.p. silicon nitride interstitial sites. The oxidation of the silicon manganese nitrides most likely originates from the incorporation of oxygen during the decarburisation annealing process, thus creating extended planar defects such as stacking faults and inversion domain boundaries. The chemical composition of the inhibitors may be written as (AlN){sub x}(SiMn{sub 0.25}N{sub y}O{sub z}){sub 1−x} with x ranging from 0 to 1. - Highlights: • We study the structure of (Al,Si,Mn)N inhibitors in grain oriented electrical steels. • Inhibitors have the hexagonal close-packed symmetry with lattice parameters of AlN. • Inhibitors are intermediate structures between pure AlN and (Si,Mn)N with Si/Mn ∼ 4. • Al and Si share the same local arrangement; Mn is incorporated in both Mn{sup 2+} and Mn{sup 3+}. • Oxygen incorporation is invoked to account for the thermal stability of (Al,Si,Mn)N.« less

Columnar epitaxy of hexagonal and orthorhombic silicides on Si(111)

NASA Technical Reports Server (NTRS)

Fathauer, R. W.; Nieh, C. W.; Xiao, Q. F.; Hashimoto, Shin

1990-01-01

Columnar grains of PtSi and CrSi2 surrounded by high-quality epitaxial silicon are obtained by ultrahigh vacuum codeposition of Si and metal in an approximately 10:1 ratio on Si(111) substrates heated to 610-840 C. This result is similar to that found previously for CoSi2 (a nearly-lattice-matched cubic-fluorite crystal) on Si(111), in spite of the respective orthorhombic and hexagonal structures of PtSi and CrSi2. The PtSi grains are epitaxial and have one of three variants of the relation defined by PtSi(010)/Si(111), with PtSi 001 line/Si 110 line type.

Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride.

PubMed

Takahashi, Lauren; Takahashi, Keisuke

2017-03-27

An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations. Calculations show that two dimensional octagonal boron nitride can be formed with a binding energy comparable to two dimensional hexagonal boron nitride. In addition, two dimensional octagonal boron nitride is found to have a band gap smaller than two dimensional hexagonal boron nitride, suggesting the possibility of semiconductive attributes. Two dimensional octagonal boron nitride also has the ability to layer through physisorption. Defects present within two dimensional octagonal boron nitride also lead toward the introduction of a magnetic moment through the absence of boron atoms. The presence of defects is also found to render both hexagonal and octagonal boron nitrides reactive against hydrogen, where greater reactivity is seen in the presence of nitrogen. Thus, two dimensional octagonal boron nitride is confirmed with potential to tailor properties and reactivity through lattice shape and purposeful introduction of defects.

Dynamic signatures of the transition from stacking disordered to hexagonal ice: Dielectric and nuclear magnetic resonance studies

NASA Astrophysics Data System (ADS)

Gainaru, C.; Vynokur, E.; Köster, K. W.; Fuentes-Landete, V.; Spettel, N.; Zollner, J.; Loerting, T.; Böhmer, R.

2018-04-01

Using various temperature-cycling protocols, the dynamics of ice I were studied via dielectric spectroscopy and nuclear magnetic resonance relaxometry on protonated and deuterated samples obtained by heating high-density amorphous ices as well as crystalline ice XII. Previous structural studies of ice I established that at temperatures of about 230 K, the stacking disorder of the cubic/hexagonal oxygen lattice vanishes. The present dielectric and nuclear magnetic resonance investigations of spectral changes disclose that the memory of the existence of a precursor phase is preserved in the hydrogen matrix up to 270 K. This finding of hydrogen mobility lower than that of the undoped hexagonal ice near the melting point highlights the importance of dynamical investigations of the transitions between various ice phases and sheds new light on the dynamics in ice I in general.

High Curie temperature Bi(1.85)Mn(0.15)Te3 nanoplates.

PubMed

Cheng, Lina; Chen, Zhi-Gang; Ma, Song; Zhang, Zhi-dong; Wang, Yong; Xu, Hong-Yi; Yang, Lei; Han, Guang; Jack, Kevin; Lu, Gaoqing Max; Zou, Jin

2012-11-21

Bi(1.85)Mn(0.15)Te(3) hexagonal nanoplates with a width of ~200 nm and a thickness of ~20 nm were synthesized using a solvothermal method. According to the structural characterization and compositional analysis, the Mn(2+) and Mn(3+) ions were found to substitute Bi(3+) ions in the lattice. High-level Mn doping induces significant lattice distortion and decreases the crystal lattice by 1.07% in the a axis and 3.18% in the c axis. A high ferromagnetic state with a Curie temperature of ~45 K is observed in these nanoplates due to Mn(2+) and Mn(3+) ion doping, which is a significant progress in the field of electronics and spintronics.

Li15Al3Si6 (Li14.6Al3.4Si6), a compound displaying a heterographite-like anionic framework.

PubMed

Spina, Laurent; Tillard, Monique; Belin, Claude

2003-02-01

The title compound, lithium aluminium silicide (15/3/6), crystallizes in the hexagonal centrosymmetric space group P6(3)/m. The three-dimensional structure of this ternary compound may be depicted as two interpenetrating lattices, namely a graphite-like Li(3)Al(3)Si(6) layer and a distorted diamond-like lithium lattice. As is commonly found for LiAl alloys, the Li and Al atoms are found to share some crystallographic sites. The diamond-like lattice is built up of Li cations, and the graphite-like anionic layer is composed of Si, Al and Li atoms in which Si and Al are covalently bonded [Si-Al = 2.4672 (4) A].

Thermal vibrations and polymorphic β → γ transition in cerium

NASA Astrophysics Data System (ADS)

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

2010-10-01

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

Exfoliation of Hexagonal Boron Nitride via Ferric Chloride Intercalation

NASA Technical Reports Server (NTRS)

Hung, Ching-cheh; Hurst, Janet; Santiago, Diana; Rogers, Richard B.

2014-01-01

Sodium fluoride (NaF) was used as an activation agent to successfully intercalate ferric chloride (FeCl3) into hexagonal boron nitride (hBN). This reaction caused the hBN mass to increase by approx.100 percent, the lattice parameter c to decrease from 6.6585 to between 6.6565 and 6.6569 ?, the x-ray diffraction (XRD) (002) peak to widen from 0.01deg to 0.05deg of the full width half maximum value, the Fourier transform infrared (FTIR) spectrum's broad band (1277/cm peak) to change shape, and new FTIR bands to emerge at 3700 to 2700 and 1600/cm. This indicates hBN's structural and chemical properties are significantly changed. The intercalated product was hygroscopic and interacted with moisture in the air to cause further structural and chemical changes (from XRD and FTIR). During a 24-h hold at room temperature in air with 100 percent relative humidity, the mass increased another 141 percent. The intercalated product, hydrated or not, can be heated to 750 C in air to cause exfoliation. Exfoliation becomes significant after two intercalation-air heating cycles, when 20-nm nanosheets are commonly found. Structural and chemical changes indicated by XRD and FTIR data were nearly reversed after the product was placed in hydrochloric acid (HCl), resulting in purified, exfoliated, thin hBN products.

AlGaN/GaN High Electron Mobility Transistor Grown and Fabricated on ZrTi Metallic Alloy Buffer Layers

DOE PAGES

Ren, Fan; Pearton, Stephen J.; Ahn, Shihyun; ...

2017-09-26

AlGaN/GaN high electron mobility transistors (HEMTs) were demonstrated for structures grown on ZrTi metallic alloy buffer layers, which provided lattice matching of the in-plane lattice parameter (“a-parameter”) to hexagonal GaN. The quality of the GaN buffer layer and HEMT structure were confirmed with X-ray 2θ and rocking scans as well as cross-section transmission electron microscopy (TEM) images. The X-ray 2θ scans showed full widths at half maximum (FWHM) of 0.06°, 0.05° and 0.08° for ZrTi alloy, GaN buffer layer, and the entire HEMT structure, respectively. TEM of the lower section of the HEMT structure containing the GaN buffer layer andmore » the AlN/ZrTi/AlN stack on the Si substrate showed that it was important to grow AlN on the top of ZrTi prior to growing the GaN buffer layer. Finally, the estimated threading dislocation (TD) density in the GaN channel layer of the HEMT structure was in the 10 8 cm -2 range.« less

Simultaneous effect of crystal lattice and non magnetic substitution on magnetic properties of barium hexaferrite

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Supriya, Sweety; Pradhan, Lagen Kumar; Pandey, Rabichandra; Kar, Manoranjan

2018-05-01

The aluminium doped barium hexaferrite BaFe12-xAlxO19 with x =0.0, 1.0, 2.0, 4.0 and 6.0 have been synthesized by the sol-gel method to modify the magnetic properties for technological applications. The crystal structure and phase purity of all the samples have been explored by employing the X-ray diffraction (XRD) technique. It confirms that the sample is nanocrystalline, hexagonal symmetry and all the intense peaks could be indexed to the P63/mmc space group. The obtained lattice parameters from the XRD analysis decrease with the increase in Al3+ content in the samples. The microstructural morphology and particle sizes of all samples were studied by using the Field Emission Scanning Electron Microscopy (FESEM-Hitachi-S4800) technique. The magnetic hysteresis (M-H) loops measurement has been carried out at room temperature by employing the vibrating sample magnetometer (VSM) over a field range of +20 kOe to -20 kOe. The magnetic hysteresis (M-H) loops revealed the ferromagnetic (hard magnetic materials) nature of the samples and, analyzed by using the Law of Approach to Saturation.

Two-Dimensional Crystallography Introduced by the Sprinkler Watering Problem

ERIC Educational Resources Information Center

De Toro, Jose A.; Calvo, Gabriel F.; Muniz, Pablo

2012-01-01

The problem of optimizing the number of circular sprinklers watering large fields is used to introduce, from a purely elementary geometrical perspective, some basic concepts in crystallography and comment on a few size effects in condensed matter physics. We examine square and hexagonal lattices to build a function describing the, so-called, dry…

Bond-Energy and Surface-Energy Calculations in Metals

ERIC Educational Resources Information Center

Eberhart, James G.; Horner, Steve

2010-01-01

A simple technique appropriate for introductory materials science courses is outlined for the calculation of bond energies in metals from lattice energies. The approach is applied to body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal-closest-packed (hcp) metals. The strength of these bonds is tabulated for a variety metals and is…

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

PubMed

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Study on hexagonal super-lattice pattern with surface discharges in dielectric barrier discharge

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

Liu, Ying; Dong, Lifang, E-mail: donglfhbu@163.com; Niu, Xuejiao

2015-10-15

The hexagonal super-lattice pattern with surface discharges (SDs) in dielectric barrier discharge is investigated by intensified charge-coupled device. The pattern is composed of the bright spot and the dim spot which is located at the centroid of surrounding other three bright spots. The phase diagram of the pattern as a function of the gas pressure and the argon concentration is given. The instantaneous images indicate that the bright spot emerging at the front of the current pulse is formed by the volume discharge (VD), and dim spot occurring at the tail of the current pulse is formed by the SD.more » The above result shows that the SD is induced by the VD. The simulation of the electric fields of wall charges accumulated by VDs confirms that the dim spot is formed by the confluences of the SDs of surrounding other three bright spots. By using optical emission spectrum method, both the molecule vibration temperature and electron density of the SD are larger than that of the VD.« less

Reconfigurable origami sonic barriers with tunable bandgaps for traffic noise mitigation

NASA Astrophysics Data System (ADS)

Thota, M.; Wang, K. W.

2017-10-01

An origami sonic barrier composed of cylindrical inclusions attached onto an origami sheet is proposed. The idea allows for tunable sound blocking properties for application in attenuating complex traffic noise spectra. Folding of the underlying origami sheet transforms the periodicity of the inclusions between different Bravais lattices, viz. between a square and a hexagonal lattice, and such significant lattice re-configuration leads to drastic tuning of dispersion characteristics. The wave tuning capabilities are corroborated via performing theoretical and numerical investigations using a plane wave expansion method and an acoustic simulation package of COMSOL, while experiments are performed on a one-seventh scaled-down model of origami sonic barrier to demonstrate the lattice re-configuration between different Bravais lattices and the associated bandgap adaptability. Good sound blocking performance in the frequency range of traffic noise spectra combined with less efforts, required for actuating one-degree of freedom folding mechanism, makes the origami sonic barrier a potential candidate for mitigating complex traffic noise.

Synthesis and structural characterization of Co2+ ions doped ZnO nanopowders by solid state reaction through sonication

NASA Astrophysics Data System (ADS)

Babu, B.; Rama Krishna, Ch.; Venkata Reddy, Ch.; Pushpa Manjari, V.; Ravikumar, R. V. S. S. N.

2013-05-01

Cobalt ions doped zinc oxide nanopowder was prepared at room temperature by a novel and simple one step solid-state reaction method through sonication in the presence of a suitable surfactant Sodium Lauryl Sulphate (SLS). The prepared powder was characterized by various spectroscopic techniques. Powder XRD data revealed that the crystal structure belongs to hexagonal and its average crystallite size was evaluated. From optical absorption data, crystal fields (Dq), inter-electronic repulsion parameters (B, C) were evaluated. By correlating optical and EPR spectral data, the site symmetry of Co2+ ion in the host lattice was determined as octahedral. Photoluminescence spectra exhibited the emission bands in ultraviolet and blue regions. The CIE chromaticity coordinates are also evaluated from the emission spectrum. FT-IR spectra showed the characteristic vibrational bands of Znsbnd O.

Curie-Weiss behavior of Y1-xSrxMnO3 (x = 0 and 0.03)

NASA Astrophysics Data System (ADS)

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

2015-06-01

The effect of bivalent cation Sr-doping on magnetic properties in multiferroic YMnO3 manganites was systemically studied by DC magnetic measurements. Both of the reported samples were prepared by solid-state reaction method with composition Y1-xSrxMnO3 (x = 0.00 and 0.03). The X-ray diffraction (XRD) results show that the compounds are synthesized in hexagonal crystal structure with space group P63cm (JCPDS: 25-1079) and slight increase in the lattice parameter is observed with strontium doping. The magnetisation versus temperature curve shows no clear anomaly near the antiferromagnetic transition temperature (TN), however from the magnetic measurements at 1000Oe a slight increase in the magnetisation is clearly witnessed with increasing Stront ium content to the Y-site.

Arbitrary lattice symmetries via block copolymer nanomeshes

PubMed Central

Majewski, Pawel W.; Rahman, Atikur; Black, Charles T.; Yager, Kevin G.

2015-01-01

Self-assembly of block copolymers is a powerful motif for spontaneously forming well-defined nanostructures over macroscopic areas. Yet, the inherent energy minimization criteria of self-assembly give rise to a limited library of structures; diblock copolymers naturally form spheres on a cubic lattice, hexagonally packed cylinders and alternating lamellae. Here, we demonstrate multicomponent nanomeshes with any desired lattice symmetry. We exploit photothermal annealing to rapidly order and align block copolymer phases over macroscopic areas, combined with conversion of the self-assembled organic phase into inorganic replicas. Repeated photothermal processing independently aligns successive layers, providing full control of the size, symmetry and composition of the nanoscale unit cell. We construct a variety of symmetries, most of which are not natively formed by block copolymers, including squares, rhombuses, rectangles and triangles. In fact, we demonstrate all possible two-dimensional Bravais lattices. Finally, we elucidate the influence of nanostructure on the electrical and optical properties of nanomeshes. PMID:26100566

Lattice-Matched Epitaxial Graphene Grown on Boron Nitride.

PubMed

Davies, Andrew; Albar, Juan D; Summerfield, Alex; Thomas, James C; Cheng, Tin S; Korolkov, Vladimir V; Stapleton, Emily; Wrigley, James; Goodey, Nathan L; Mellor, Christopher J; Khlobystov, Andrei N; Watanabe, Kenji; Taniguchi, Takashi; Foxon, C Thomas; Eaves, Laurence; Novikov, Sergei V; Beton, Peter H

2018-01-10

Lattice-matched graphene on hexagonal boron nitride is expected to lead to the formation of a band gap but requires the formation of highly strained material and has not hitherto been realized. We demonstrate that aligned, lattice-matched graphene can be grown by molecular beam epitaxy using substrate temperatures in the range 1600-1710 °C and coexists with a topologically modified moiré pattern with regions of strained graphene which have giant moiré periods up to ∼80 nm. Raman spectra reveal narrow red-shifted peaks due to isotropic strain, while the giant moiré patterns result in complex splitting of Raman peaks due to strain variations across the moiré unit cell. The lattice-matched graphene has a lower conductance than both the Frenkel-Kontorova-type domain walls and also the topological defects where they terminate. We relate these results to theoretical models of band gap formation in graphene/boron nitride heterostructures.

Formation of hexagonal and cubic ice during low-temperature growth

PubMed Central

Thürmer, Konrad; Nie, Shu

2013-01-01

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

Topological Quantum Phase Transitions in Two-Dimensional Hexagonal Lattice Bilayers

NASA Astrophysics Data System (ADS)

Zhai, Xuechao; Jin, Guojun

2013-09-01

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

New nanoparticles obtained by co-assembly of amphiphilic cyclodextrins and nonlamellar single-chain lipids: Preparation and characterization.

PubMed

Nguyễn, Cảnh Hưng; Putaux, Jean-Luc; Santoni, Gianluca; Tfaili, Sana; Fourmentin, Sophie; Coty, Jean-Baptiste; Choisnard, Luc; Gèze, Annabelle; Wouessidjewe, Denis; Barratt, Gillian; Lesieur, Sylviane; Legrand, François-Xavier

2017-10-15

This work aimed at preparing new nanoscale assemblies based on an amphiphilic bio-esterified β-cyclodextrin (β-CD), substituted at the secondary face with n-decanoic fatty acid chains (β-CD-C 10 ), and monoolein (MO) as new carriers for parenteral drug delivery. Stable binary (β-CD-C 10 /MO) and ternary (β-CD-C 10 /MO/stabilizer) nanoscale assemblies close to 100nm in size were successfully prepared in water by the solvent displacement method. The generated nanoparticles were fully characterized by dynamic light scattering, transmission electron microscopy, small-angle X-ray scattering, residual solvent analysis, complement activation and the contribution of each formulation parameter was determined by principal component analysis. The β-CD-C 10 units were shown to self-organize into nanoparticles with a hexagonal supramolecular packing that was significantly modulated by the molar ratio of the constituents and the presence of a steric or electrostatic stabilizer (DOPE-PEG 2000 or DOPA/POPA, respectively). Indeed, nanoparticles differing in morphology and in hexagonal lattice parameters were obtained while the co-existence of multiple mesophases was observed in some formulations, in particular for the β-CD-C 10 /MO/DOPA and β-CD-C 10 /MO/POPA systems. The mixed β-CD-C 10 /MO/DOPE-PEG 2000 nanoparticles (49:49:2 in mol%) appeared to be the most suitable for use as a drug delivery system since they contained a very low amount of residual solvent and showed a low level of complement C3 activation. Copyright © 2017 Elsevier B.V. All rights reserved.

On the Wiener Polarity Index of Lattice Networks.

PubMed

Chen, Lin; Li, Tao; Liu, Jinfeng; Shi, Yongtang; Wang, Hua

2016-01-01

Network structures are everywhere, including but not limited to applications in biological, physical and social sciences, information technology, and optimization. Network robustness is of crucial importance in all such applications. Research on this topic relies on finding a suitable measure and use this measure to quantify network robustness. A number of distance-based graph invariants, also known as topological indices, have recently been incorporated as descriptors of complex networks. Among them the Wiener type indices are the most well known and commonly used such descriptors. As one of the fundamental variants of the original Wiener index, the Wiener polarity index has been introduced for a long time and known to be related to the cluster coefficient of networks. In this paper, we consider the value of the Wiener polarity index of lattice networks, a common network structure known for its simplicity and symmetric structure. We first present a simple general formula for computing the Wiener polarity index of any graph. Using this formula, together with the symmetric and recursive topology of lattice networks, we provide explicit formulas of the Wiener polarity index of the square lattices, the hexagonal lattices, the triangular lattices, and the 33 ⋅ 42 lattices. We also comment on potential future research topics.

Tuning of magnetic frustration in S = 1 / 2 Kagomé lattices {[Cu3(CO3)2(bpe)3](CLO4)2}n and {[Cu3(CO3)2(bpy)3](CLO4)2}n through rigid and flexible ligands

NASA Astrophysics Data System (ADS)

Ajeesh, M. O.; Yogi, A.; Padmanabhan, M.; Nath, R.

2015-04-01

Single crystalline and polycrystalline samples of S = 1 / 2 Kagomé lattices { [Cu3(CO3)2(bpe)3 ](CLO4)2 } n and { [Cu3(CO3)2(bpy)3 ](CLO4)2 } n, respectively were synthesized. Their structural and magnetic properties were characterized by means of x-ray diffraction and magnetization measurements. Both compounds crystalize in a hexagonal structure (space group P-6) consisting of CuO4 Kagomé layers in the ab-plane but linked along c direction through either rigid bpy or flexible bpe ligands to form 3D frame works. Magnetic measurements reveal that both the compounds undergo ferromagnetic ordering (TC) at low temperatures and the TC and the extent of frustration could be tuned by changing the nature of the pillar ligands. {[Cu3(CO3)2(bpe)3](CLO4)2}n which is made up of flexible bpe ligands has a TC of 5.7 K and a Curie-Weiss temperature (θCW) of -39.7 K giving rise to a frustration parameter of |θCW | /TC ≃ 6.96. But the replacement of bpe by a more rigid and electronically delocalized bpy ligand leads to an enhanced TC ≃ 9.3 K and a reduced frustration parameter of |θCW | /TC ≃ 3.54.

Textural, Structural and Biological Evaluation of Hydroxyapatite Doped with Zinc at Low Concentrations

PubMed Central

Predoi, Daniela; Iconaru, Simona Liliana; Deniaud, Aurélien; Chevallet, Mireille; Michaud-Soret, Isabelle; Buton, Nicolas; Prodan, Alina Mihaela

2017-01-01

The present work was focused on the synthesis and characterization of hydroxyapatite doped with low concentrations of zinc (Zn:HAp) (0.01 < xZn < 0.05). The incorporation of low concentrations of Zn2+ ions in the hydroxyapatite (HAp) structure was achieved by co-precipitation method. The physico-chemical properties of the samples were characterized by X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), Scanning Electron Microscopy (SEM), zeta-potential, and DLS and N2-BET measurements. The results obtained by XRD and FTIR studies demonstrated that doping hydroxyapatite with low concentrations of zinc leads to the formation of a hexagonal structure with lattice parameters characteristic to hydroxyapatite. The XRD studies have also shown that the crystallite size and lattice parameters of the unit cell depend on the substitutions of Ca2+ with Zn2+ in the apatitic structure. Moreover, the FTIR analysis revealed that the water content increases with the increase of zinc concentration. Furthermore, the Energy Dispersive X-ray Analysis (EDAX) and XPS analyses showed that the elements Ca, P, O, and Zn were found in all the Zn:HAp samples suggesting that the synthesized materials were zinc doped hydroxyapatite, Ca10−xZnx(PO4)6(OH), with 0.01 ≤ xZn ≤ 0.05. Antimicrobial assays on Staphylococcus aureus and Escherichia coli bacterial strains and HepG2 cell viability assay were carried out. PMID:28772589

Assessment of off-stoichiometric Zr33-xFe52+xSi15 C14 Laves phase compounds as permanent magnet materials

NASA Astrophysics Data System (ADS)

Gabay, A. M.; Hadjipanayis, G. C.

2018-05-01

Recently, Fe-based rare-earth-free compounds with non-cubic crystal structures were proposed as a base for permanent magnets which would not rely on critical elements. In this work, two series of alloys, Zr27Fe73-wSiw (0 ≤ w ≤ 15) and Zr33-xFe52+xSi15 (0 ≤ x ≤ 11), were prepared and characterized after annealing at 1538 K in order to determine the fundamental magnetic properties of the C36 and C14 hexagonal Laves phase compounds. A mixture of the cubic C15 and Zr6Fe23 structures was observed instead of the expected C36 structure. The hexagonal C14 was found in all Zr33-xFe52+xSi15 alloys with its lattice parameters linearly decreasing as the Fe(Si) atoms occupy the Zr sites in the Laves phase crystal structure. The solubility limit of Fe in the C14 structure at 1538 K corresponds to x = 9.5. The Curie temperature of the C14 compounds increases with deviation from the Laves phase stoichiometry from 290 K to 530 K. The room-temperature spontaneous magnetization also increases reaching, after correcting for the non-magnetic impurities, a value of 6.7 kG. The magnetocrystalline anisotropy of the off-stoichiometric C14 Laves phase was found to be uniaxial with the easy magnetization direction parallel to the hexagonal axis. Unfortunately, the anisotropy field, which does not exceed 10 kOe, is not sufficiently high to make the compounds interesting as permanent magnet materials.

Broadening and shifting of Bragg reflections of nanoscale-microtwinned LT-Ni3Sn2

NASA Astrophysics Data System (ADS)

Leineweber, Andreas; Krumeich, Frank

2013-12-01

The effect of nanoscale microtwinning of long-range ordered domains in LT-Ni3Sn2 on its diffraction behaviour was studied by X-ray powder diffraction and electron microscopy. LT-Ni3Sn2 exhibits a Ni2In/NiAs-type structure with a superstructure breaking the symmetry relative to the hexagonal high-temperature (HT) to the orthorhombic low-temperature (LT) phase, implying three different twin-domain orientations. The microstructure was generated by annealing HT-Ni3Sn2 considerably below the order-disorder transition temperature, establishing the LT phase avoiding too much domain coarsening. High-resolution electron microscopy reveals domain sizes of 100-200 Å compatible with the Scherrer broadening of the superstructure reflections recorded by X-ray diffraction. Whereas the orthorhombic symmetry of the LT phase leads in powder-diffraction patterns from coarse-domain size material to splitting of the fundamental reflections, this splitting does not occur for the LT-Ni3Sn2 with nanoscale domains. Instead, a (pseudo)hexagonal indexing is possible giving hexagonal lattice parameters, which are, however, incompatible with the positions of the superstructure reflections. This can be attributed to interference between X-rays scattered by the differently oriented, truly orthorhombic domains leading to merging of the fundamental reflections. These show pronounced anisotropic microstrain-like broadening, where the integral breadths ? on the reciprocal d-spacing scale of a series of higher order reflection increase in a non-linear fashion with upward curvature with the reciprocal d-spacings ? of these reflections. Such a type of unusual microstrain broadening appears to be typical for microstructures which are inhomogeneous on the nanoscale, and in which the structural inhomogeneities lead to small phase shifts of the scattered radiation from different locations (e.g. domains).

A template-free solvent-mediated synthesis of high surface area boron nitride nanosheets for aerobic oxidative desulfurization.

PubMed

Wu, Peiwen; Zhu, Wenshuai; Chao, Yanhong; Zhang, Jinshui; Zhang, Pengfei; Zhu, Huiyuan; Li, Changfeng; Chen, Zhigang; Li, Huaming; Dai, Sheng

2016-01-04

Hexagonal boron nitride nanosheets (h-BNNs) with rather high specific surface area (SSA) are important two-dimensional layer-structured materials. Here, a solvent-mediated synthesis of h-BNNs revealed a template-free lattice plane control strategy that induced high SSA nanoporous structured h-BNNs with outstanding aerobic oxidative desulfurization performance.

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

NASA Astrophysics Data System (ADS)

Balakrishna, Ananya Renuka; Carter, W. Craig

2018-04-01

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

An irregular lattice method for elastic wave propagation

NASA Astrophysics Data System (ADS)

O'Brien, Gareth S.; Bean, Christopher J.

2011-12-01

Lattice methods are a class of numerical scheme which represent a medium as a connection of interacting nodes or particles. In the case of modelling seismic wave propagation, the interaction term is determined from Hooke's Law including a bond-bending term. This approach has been shown to model isotropic seismic wave propagation in an elastic or viscoelastic medium by selecting the appropriate underlying lattice structure. To predetermine the material constants, this methodology has been restricted to regular grids, hexagonal or square in 2-D or cubic in 3-D. Here, we present a method for isotropic elastic wave propagation where we can remove this lattice restriction. The methodology is outlined and a relationship between the elastic material properties and an irregular lattice geometry are derived. The numerical method is compared with an analytical solution for wave propagation in an infinite homogeneous body along with comparing the method with a numerical solution for a layered elastic medium. The dispersion properties of this method are derived from a plane wave analysis showing the scheme is more dispersive than a regular lattice method. Therefore, the computational costs of using an irregular lattice are higher. However, by removing the regular lattice structure the anisotropic nature of fracture propagation in such methods can be removed.

Artificial Hip Simulator with Crystal Models

NASA Image and Video Library

1966-06-21

Robert Johnson, top, sets the lubricant flow while Donald Buckley adjusts the bearing specimen on an artificial hip simulator at the National Aeronautics and Space Administration (NASA) Lewis Research Center. The simulator was supplemented by large crystal lattice models to demonstrate the composition of different bearing alloys. This this image by NASA photographer Paul Riedel was used for the cover of the August 15, 1966 edition of McGraw-Hill Product Engineering. Johnson was chief of Lubrication Branch and Buckley head of the Space Environment Lubrication Section in the Fluid System Components Division. In 1962 they began studying the molecular structure of metals. Their friction and wear testing revealed that the optimal structure for metal bearings was a hexagonal crystal structure with proper molecular space. Bearing manufacturers traditionally preferred cubic structures over hexagonal arrangements. Buckley and Johnson found that even though the hexagonal structural was not as inherently strong as its cubic counterpart, it was less likely to cause a catastrophic failure. The Lewis researchers concentrated their efforts on cobalt-molybdenum and titanium alloys for high temperatures applications. The alloys had a number of possible uses, included prosthetics. The alloys were similar in composition to the commercial alloys used for prosthetics, but employed the longer lasting hexagonal structure.

Influence of molecular weight on the phase behavior and structure formation of branched side-chain hairy-rod polyfluorene in bulk phase

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

Knaapila, M.; Lyons, B.P.; Foreman, J.P.

We report on an experimental study of the self-organization and phase behavior of hairy-rod {pi}-conjugated branched side-chain polyfluorene, poly[9,9-bis(2-ethylhexyl)-fluorene-2,7-diyl] - i.e., poly[2,7-(9,9-bis(2-ethylhexyl)fluorene] (PF2/6) - as a function of molecular weight (M{sub n}). The results have been compared to those of phenomenological theory. Samples for which M{sub n}=3-147 kg/mol were used. First, the stiffness of PF2/6, the assumption of the theory, has been probed by small-angle neutron scattering in solution. Thermogravimetry has been used to show that PF2/6 is thermally stable over the conditions studied. Second, the existence of nematic and hexagonal phases has been phenomenologically identified for lower and highermore » M{sub n} (LMW, M{sub n}M{sub n}{sup *}) regimes, respectively, based on free-energy argument of nematic and hexagonal hairy rods and found to correspond to the experimental x-ray diffraction (XRD) results for PF2/6. By using the lattice parameters of PF2/6 as an experimental input, the nematic-hexagonal transition has been predicted in the vicinity of glassification temperature (T{sub g}) of PF2/6. Then, by taking the orientation parts of the free energies into account the nematic-hexagonal transition has been calculated as a function of temperature and M{sub n} and a phase diagram has been formed. Below T{sub g} of 80 deg. C only (frozen) nematic phase is observed for M{sub n}M{sub n}*. The nematic-hexagonal transition upon heating is observed for the HMW regime depending weakly on M{sub n}, being at 140-165 deg. C for M{sub n}>M{sub n}*. Third, the phase behavior and structure formation as a function of M{sub n} have been probed using powder and fiber XRD and differential scanning calorimetry and reasonable semiquantitative agreement with theory has been found for M{sub n}{>=}3 kg/mol. Fourth, structural characteristics are widely discussed. The nematic phase of LMW materials has been observed to be denser than high-temperature nematic phase of HMW compounds. The hexagonal phase has been found to be paracrystalline in the (ab0) plane but a genuine crystal meridionally. We also find that all these materials including the shortest 10-mer possess the formerly observed rigid five-helix hairy-rod molecular structure.« less

Spectroscopic and fiber optic ethanol sensing properties Gd doped ZnO nanoparticles.

PubMed

Noel, J L; Udayabhaskar, R; Renganathan, B; Muthu Mariappan, S; Sastikumar, D; Karthikeyan, B

2014-11-11

We report the structural, optical and gas sensing properties of prepared pure and Gd doped ZnO nanoparticles through solgel method at moderate temperature. Structural studies are carried out by X-ray diffraction method confirms hexagonal wurtzite structure and doping induced changes in lattice parameters is observed. Optical absorption spectral studies shows red shift in the absorption peak corresponds to band-gap from 3.42 eV to 3.05 eV and broad absorption in the visible range after Gd doping is observed. Scanning electron microscopic studies shows increase in particle size where the particle diameters increase from few nm to micrometers after Gd doping. The clad modified ethanol fiber-optic sensor studies for ethanol sensing exhibits best sensitivity for the 3% Gd doped ZnO nanoparticles and the sensitivity get lowered incase of higher percentage of Gd doped ZnO sample. Copyright © 2014 Elsevier B.V. All rights reserved.

Strain-induced topological transition in SrRu 2O 6 and CaOs 2O 6

DOE PAGES

Ochi, Masayuki; Arita, Ryotaro; Trivedi, Nandini; ...

2016-05-24

The topological property of SrRumore » $$_2$$O$$_6$$ and isostructural CaOs$$_2$$O$$_6$$ under various strain conditions is investigated using density functional theory. Based on an analysis of parity eigenvalues, we anticipate that a three-dimensional strong topological insulating state should be realized when band inversion is induced at the A point in the hexagonal Brillouin zone. For SrRu$$_2$$O$$_6$$, such a transition requires rather unrealistic tuning, where only the $c$ axis is reduced while other structural parameters are unchanged. However, given the larger spin-orbit coupling and smaller lattice constants in CaOs$$_2$$O$$_6$$, the desired topological transition does occur under uniform compressive strain. Our study paves a way to realize a topological insulating state in a complex oxide, which has not been experimentally demonstrated so far.« less

Curie-Weiss behavior of Y{sub 1-x}Sr{sub x}MnO{sub 3} (x = 0 and 0.03)

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

Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com; Thakur, Rasna; Gaur, N. K.

2015-06-24

The effect of bivalent cation Sr-doping on magnetic properties in multiferroic YMnO{sub 3} manganites was systemically studied by DC magnetic measurements. Both of the reported samples were prepared by solid-state reaction method with composition Y{sub 1−x}Sr{sub x}MnO{sub 3} (x = 0.00 and 0.03). The X-ray diffraction (XRD) results show that the compounds are synthesized in hexagonal crystal structure with space group P6{sub 3}cm (JCPDS: 25-1079) and slight increase in the lattice parameter is observed with strontium doping. The magnetisation versus temperature curve shows no clear anomaly near the antiferromagnetic transition temperature (T{sub N}), however from the magnetic measurements at 1000Oemore » a slight increase in the magnetisation is clearly witnessed with increasing Stront ium content to the Y-site.« less

Synthesis, Dielectric, Electrical and Optical characterization of ZnO synthesized by chemical route using polymer precursors

NASA Astrophysics Data System (ADS)

Mishra, Raman; Bajpai, P. K.

2011-11-01

Nano-size ZnO (particle size 7.8 nm) have been prepared from a versatile, efficient and technically simple polymer matrix based precursor solution. The precursor solution constituted of zinc nitrates with polymer PVA in presence of mono-/disaccharides. Annealing the precursor mass at 900 °C single phase zinc oxide nano-particles are obtained. X-ray diffraction analysis confirms hexagonal crystal structure with lattice parameter a = b = 3.261 A0, c = 5.220 A0. The estimated average particle size obtained from XRD data is ≈7.8 nm. The impedance analysis reveals that the grain resistance decreases with increase in temperature as expected for a semi-conducting material. The relaxation is polydispersive and conduction is mainly through grains. Optical properties and AC/DC conduction activation energies are estimated from Arrhenius plots and conduction mechanism is discussed.

Effect of Cu-Dopant on the Structural, Magnetic and Electrical Properties of ZnO

NASA Astrophysics Data System (ADS)

Aryanto, D.; Kurniawan, C.; Subhan, A.; Sudiro, T.; Sebayang, P.; Ginting, M.; Siregar, S. M. K.; Nasruddin, M. N.

2017-05-01

Zn1- x Cu x O (x = 0, 2, 3, and 4 at.%) was synthesized by using solid-state reaction technique. The ZnO and CuO powders were mixed and then milled by using high-speed shaker mill. The influence of Cu dopants on the structure, magnetic, and electrical properties was investigated by using XRD, VSM, and I-V and C-V measurements. The XRD analysis showed that the Zn1- x Cu x O had hexagonal wurtzite polycrystalline. The diffraction intensity decreased and the peak position shifted directly to a higher 2θ angle with increasing the dopant concentration. Furthermore, the lattice parameters decreased when the ZnO was doped with x = 0.04, which indicated that the crystal structure changed. The increase of Cu dopants was believed to affect the magnetic and electrical properties of ZnO.

Eutectic equilibria in the quaternary system Fe-Cr-Mn-C

NASA Technical Reports Server (NTRS)

Nowotny, H.; Wayne, S.; Schuster, J. C.

1982-01-01

The constitution of the quaternary system, Fe-Cr-Mn-C and to a lesser extent of the quinary system, Fe-Cr-Mn-Al-C were examined for in situ composite alloy candidates. Multivariant eutectic compositions were determined from phase equilibria studies wherein M7C3 carbides (approximately 30% by volume) formed from the melt within gamma iron. An extended field of the hexagonal carbide, (Cr, Fe, Mn)7 C3, was found without undergoing transformation to the orthorhombic structure. Increasing stability for this carbide was found for higher ratios of Cr/Fe(+) Cr + Mn. Aluminum additions promoted a ferritic matrix while manganese favored the desired gamma austenitic matrix. In coexistence with the matrix phase, chromium enters preferentially the carbide phase while manganese distributes equally between the gamma matrix and the M7C3 carbide. The composition and lattice parameters of the carbide and matrix phases were determined to establish their respective stabilities.

Interaction of multiferroic properties and interfaces in hexagonal LuMnO3 ceramics

NASA Astrophysics Data System (ADS)

Baghizadeh, A.; Vieira, J. M.; Stroppa, D. G.; Mirzadeh Vaghefi, P.; Graça, M. P.; Amaral, J. S.; Willinger, M.-G.; Amaral, V. S.

2017-02-01

A study on the underlying interaction mechanisms between lattice constants, magnetic and dielectric properties with inhomogeneities or internal interfaces in hexagonal, off-stoichiometric LuMnO3 oxide is presented. By increasing Mn content the a-axis constant and volume of the unit cell, the antiferromagnetic (AFM) Néel temperature, T N, and frustration factor of the frustrated Mn3+ trimmers in basal plane show decreasing trends. It was found that increasing the annealing time improves the properties of the lattices and progressively eliminates secondary phases for compositions within the solid solution stability limits. A magnetic contribution below T N is observed for all samples. Two regimes of magnetization below and above 45 K were observed in the AFM state. The magnetic contribution below T N is assigned to either the secondary phase or internal interfaces like ferroelectric (FE) domain walls. Magneto-dielectric coupling at T N is preserved in off-stoichiometric ceramics. The presence of a low temperature anomaly of the dielectric constant is correlated to the composition of the solid solution in off-stoichiometric ceramics. Large FE domains are observed in piezoresponse force microscopy (PFM) images of doped and un-doped ceramics, whereas atomic structure analysis indicates the parallel formation of nano-sized FE domains. A combination of measured properties and microscopy images of micron- and nano-sized domains ascertain the role of lattice distortion and stability of solid solution on multiferroic properties.

Phase relations in the pseudobinary systems RAO3-R2Ti2O7 (R: rare earth element and Y, A: Fe, Ga, Al, Cr and Mn) and syntheses of new compounds R(A1-xTix)O3+x/2 (2/3≤x≤3/4) at elevated temperatures in air

NASA Astrophysics Data System (ADS)

Brown, Francisco; Jacobo-Herrera, Ivan; Alvarez-Montaño, Victor; Kimizuka, Noboru; Kurashina, Keiji; Michiue, Yuichi; Matsuo, Yoji; Mori, Shigeo; Ikeda, Naoshi; Medrano, Felipe

2017-07-01

Phase relations in the pseudo-binary systems RFeO3-R2Ti2O7 (R: Lu, Ho and Dy), RGaO3-R2Ti2O7 (R: Lu and Er), LuAlO3-Lu2Ti2O7 and RAO3-R2Ti2O7 (R: Lu and Yb. A: Cr and Mn) at elevated temperatures in air were determined by means of a classic quenching method. There exist Lu(Fe1-xTix)O3+x/2, R(Ga1-xTix)O3+x/2 (R: Lu and Er) and Lu(Al1-xTix)O3+x/2 (2/3≤ x≤3/4) having the Yb(Fe1-xTix)O3+x/2-type of crystal structure (x=0.72, space group: R3m, a(Å)=17.9773 and c(Å)=16.978 as a hexagonal setting) in these pseudo binary systems. Eighteen compounds R(A1-xTix)O3+x/2 (R: Lu-Sm and Y, A: Fe, Ga and Al) were newly synthesized and their lattice constants as a hexagonal setting were measured by means of the X-ray powder diffraction method. The R occupies the octahedral site and both A and Ti does the trigonalbipyramidal one in these compounds. Relation between lattice constants for the rhombic R(A1-xTix)O3+x/2 and the monoclinic In(A1-xTix)O3+x/2 are as follows, ah≈5 x bm, ch≈3 x cm x sin β and am=31/2 x bm, where ah and ch are the lattice constants as a hexagonal setting for R(A1-xTix)O3+x/2 and am, bm, cm and β are those of the monoclinic In(A1-xTix)O3+x/2. Crystal structural relationships among α-InGaO3 (hexagonal, high pressure form, space group: P63/mmc), InGaO3 (rhombic, hypothetical), (RAO3)n(BO)m and RAO3(ZnO)m (R: Lu-Ho, Y and In, A: Fe, Ga, and Al, B: divalent cation element, m, n: natural number), the orthorhombic-and monoclinic In(A1-xTix)O3+x/2 (A: Fe, Ga, Al, Cr and Mn) and the hexagonal-and rhombic R(A1-xTix)O3+x/2 (R: Lu-Sm and Y, A: Fe, Ga and Al) are schematically presented. We concluded that the crystal structures of both the α-InGaO3 (high pressure form, hexagonal, space group: P63/mmc) and the hypothetical InGaO3 (rhombic) are the key structures for constructing the crystal structures of these compounds having the cations with CN=5.

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

NASA Astrophysics Data System (ADS)

Stein, Matthew

2017-12-01

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

Why square lattices are not seen on curved ionic membranes

NASA Astrophysics Data System (ADS)

Thomas, Creighton; Olvera de La Cruz, Monica

2013-03-01

Ionic crystalline membranes on curved surfaces are ubiquitous in nature, appearing for example on the membranes of halophilic organisms. Even when these membranes buckle into polyhedra with square or rectangular sides, the crystalline structure is seen to have hexagonal symmetry. Here, we theoretically and numerically investigate the effects of curvature on square lattices. Our model system consists of both positive and negative ions with a 1:1 charge ratio adsorbed onto the surface of a sphere. In flat space, the lowest-energy configuration of this system can be a square lattice. This bipartite arrangement is favored because there are two types of ions. It leads to a fundamentally different defect structure than what has been seen when triangular lattices are favored. We classify these defects and find that curvature disrupts long-range square symmetry in a crystal. Through numerical simulations, we see that small square regions are possible in some cases, but this phase coexists with other structures, limiting the scale of these square-lattice microstructures. Thus, at large length scales, curvature leads to triangular structures.

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

PubMed Central

De, Anulekha; Mondal, Sucheta; Sahoo, Sourav; Barman, Saswati; Otani, Yoshichika; Mitra, Rajib Kumar

2018-01-01

Ferromagnetic antidot arrays have emerged as a system of tremendous interest due to their interesting spin configuration and dynamics as well as their potential applications in magnetic storage, memory, logic, communications and sensing devices. Here, we report experimental and numerical investigation of ultrafast magnetization dynamics in a new type of antidot lattice in the form of triangular-shaped Ni80Fe20 antidots arranged in a hexagonal array. Time-resolved magneto-optical Kerr effect and micromagnetic simulations have been exploited to study the magnetization precession and spin-wave modes of the antidot lattice with varying lattice constant and in-plane orientation of the bias-magnetic field. A remarkable variation in the spin-wave modes with the orientation of in-plane bias magnetic field is found to be associated with the conversion of extended spin-wave modes to quantized ones and vice versa. The lattice constant also influences this variation in spin-wave spectra and spin-wave mode profiles. These observations are important for potential applications of the antidot lattices with triangular holes in future magnonic and spintronic devices. PMID:29719763

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

NASA Astrophysics Data System (ADS)

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).

Shape Transitions and Lattice Structuring of Ceramide-Enriched Domains Generated by Sphingomyelinase in Lipid Monolayers

PubMed Central

Härtel, Steffen; Fanani, María Laura; Maggio, Bruno

2005-01-01

Sphingomyelinases (SMases) hydrolyze the membrane constituent sphingomyelin (SM) to phosphocholine and ceramide (Cer). Growing evidence supports that SMase-induced SM→Cer conversion leads to the formation of lateral Cer-enriched domains which drive structural reorganization in lipid membranes. We previously provided visual evidence in real-time for the formation of Cer-enriched domains in SM monolayers through the action of the neutral Bacillus cereus SMase. In this work, we disclose a succession of discrete morphologic transitions and lateral organization of Cer-enriched domains that underlay the SMase-generated surface topography. We further reveal how these structural parameters couple to the generation of two-dimensional electrostatic fields, based upon the specific orientation of the lipid dipole moments in the Cer-enriched domains. Advanced image processing routines in combination with time-resolved epifluorescence microscopy on Langmuir monolayers revealed: 1), spontaneous nucleation and circular growth of Cer-enriched domains after injection of SMase into the subphase of the SM monolayer; 2), domain-intrinsic discrete transitions from circular to periodically undulating shapes followed by a second transition toward increasingly branched morphologies; 3), lateral superstructure organization into predominantly hexagonal domain lattices; 4), formation of super-superstructures by the hexagonal lattices; and 5), rotationally and laterally coupled domain movement before domain border contact. All patterns proved to be specific for the SMase-driven system since they could not be observed with Cer-enriched domains generated by defined mixtures of SM/Cer in enzyme-free monolayers at the same surface pressure (Π = 10 mN/m). Following the theories of lateral shape transitions, dipolar electrostatic interactions of lipid domains, and direct determinations of the monolayer dipole potential, our data show that SMase induces a domain-specific packing and orientation of the molecular dipole moments perpendicular to the air/water interface. In consequence, protein-driven generation of specific out-of-equilibrium states, an accepted concept for maintenance of transmembrane lipid asymmetry, must also be considered on the lateral level. Lateral enzyme-specific out-of-equilibrium organization of lipid domains represents a new level of signal transduction from local (nm) to long-range (μm) scales. The cross-talk between lateral domain structures and dipolar electrostatic fields adds new perspectives to the mechanisms of SMase-mediated signal transduction in biological membranes. PMID:15489298

Imaging system design for improved information capacity

NASA Technical Reports Server (NTRS)

Fales, C. L.; Huck, F. O.; Samms, R. W.

1984-01-01

Shannon's theory of information for communication channels is used to assess the performance of line-scan and sensor-array imaging systems and to optimize the design trade-offs involving sensitivity, spatial response, and sampling intervals. Formulations and computational evaluations account for spatial responses typical of line-scan and sensor-array mechanisms, lens diffraction and transmittance shading, defocus blur, and square and hexagonal sampling lattices.

Bright Room-Temperature Single-Photon Emission from Defects in Gallium Nitride.

PubMed

Berhane, Amanuel M; Jeong, Kwang-Yong; Bodrog, Zoltán; Fiedler, Saskia; Schröder, Tim; Triviño, Noelia Vico; Palacios, Tomás; Gali, Adam; Toth, Milos; Englund, Dirk; Aharonovich, Igor

2017-03-01

Room-temperature quantum emitters in gallium nitride (GaN) are reported. The emitters originate from cubic inclusions in hexagonal lattice and exhibit narrowband luminescence in the red spectral range. The sources are found in different GaN substrates, and therefore are promising for scalable quantum technologies. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dispersions of TiS2 nanosheets in organic medium

NASA Astrophysics Data System (ADS)

Manjunatha, S.; Kumar, A. Sunil; Machappa, T.

2018-05-01

Here in this article, we report Li-intercalated titanium disulfide (TiS2) two-dimensional (2D) nanosheets, exfoliated in 1-methyl-2-pyrrolidinone (NMP) forming a quite stable dispersions of pale brownish color. As synthesized TiS2 nanosheets were characterized by transmission electron microscopy (TEM). Selected area electron diffraction (SAED) pattern confirmed the hexagonal lattice structure of the exfoliated nanosheets.

A template-free solvent-mediated synthesis of high surface area boron nitride nanosheets for aerobic oxidative desulfurization

DOE PAGES

Wu, Peiwen; Zhu, Wenshuai; Chao, Yanhong; ...

2015-10-16

Hexagonal boron nitride nanosheets (h-BNNs) with rather high specific surface area (SSA) are important two-dimensional layer-structured materials. Here in this study, a solvent-mediated synthesis of h-BNNs revealed a template-free lattice plane control strategy that induced high SSA nanoporous structured h-BNNs with outstanding aerobic oxidative desulfurization performance.

Electrically tunable polarizer based on 2D orthorhombic ferrovalley materials

NASA Astrophysics Data System (ADS)

Shen, Xin-Wei; Tong, Wen-Yi; Gong, Shi-Jing; Duan, Chun-Gang

2018-03-01

The concept of ferrovalley materials has been proposed very recently. The existence of spontaneous valley polarization, resulting from ferromagnetism, in such hexagonal 2D materials makes nonvolatile valleytronic applications realizable. Here, we introduce a new member of ferrovalley family with orthorhombic lattice, i.e. monolayer group-IV monochalcogenides (GIVMs), in which the intrinsic valley polarization originates from ferroelectricity, instead of ferromagnetism. Combining the group theory analysis and first-principles calculations, we demonstrate that, different from the valley-selective circular dichroism in hexagonal lattice, linearly polarized optical selectivity for valleys exists in the new type of ferrovalley materials. On account of the distinctive property, a prototype of electrically tunable polarizer is realized. In the ferrovalley-based polarizer, a laser beam can be optionally polarized in x- or y-direction, depending on the ferrovalley state controlled by external electric fields. Such a device can be further optimized to emit circularly polarized radiation with specific chirality and to realize the tunability for operating wavelength. Therefore, we show that 2D orthorhombic ferrovalley materials are the promising candidates to provide an advantageous platform to realize the polarizer driven by electric means, which is of great importance in extending the practical applications of valleytronics.

Columnar to Nematic Mesophase Transition: Binary Mixtures of Copper Soaps with Hydrocarbons

NASA Astrophysics Data System (ADS)

Seghrouchni, R.; Skoulios, A.

1995-09-01

Copper (II) soaps are known to produce columnar mesophases at high temperatures. The polar groups of the soap molecules are stacked over one another within columns surrounded by the paraffin chains in a disordered conformation and laterally arranged according to a two-dimensional hexagonal lattice. Upon addition of a hydrocarbon, the mesophases swell homogeneously. The hydrocarbon molecules locate themselves among the disordered chains of the soap molecules, the columnar cores remain perfectly unchanged, keeping a constant intra-columnar stacking period, and the hexagonal lattice expands in proportion to the amount of hydrocarbon added to the system. Beyond a certain degree of swelling, the columnar mesophases suddenly turn into a nematic mesophase through a first-order phase transition. The structural elements that align parallel to the nematic director are the very same molecular columns that are involved in the columnar mesophases. The columnar to nematic mesophase transition was studied systematically as a function of the molecular size of the soaps and hydrocarbons used as diluents and discussed on a molecular level, emphasizing such aspects as the persistence length of the paraffin chains and the location of the solvent molecules among the columns.

Evidence for W=0 pairing in repulsive Hubbard square and hexagonal geometries

NASA Astrophysics Data System (ADS)

Perfetto, Enrico; Stefanucci, Gianluca; Callegari, Agnese; Cini, Michele

2004-08-01

Square and hexagonal lattices with purely repulsive on-site interactions on all sites and appropriate fillings show W=0 pairing, and the effective attractive interaction is due to a symmetry driven correlation effect; the W=0 pairs are two-body singlet eigenstates of the Hamiltonian with vanishing on-site repulsion. We can set up gedanken experiments with these bound pairs. Chains of CuO 4 units connected by weak links provide a test case which displays bound pair hopping and superconducting flux quantization (SFQ). Focusing on the low-energy sector, one obtains an accurate description in terms of an effective hard-core boson Hamiltonian which naturally describes itinerant pairs and SFQ in mesoscopic rings. For the numerical calculations, we take advantage of a recently proposed exact spin-disentangled diagonalization technique which can be generally applied to many-fermion problems and drastically reduces the size of the matrices to be handled. Remarkably, the very same pairing mechanism also works neatly with the wrapped honeycomb lattice, suitable for armchair carbon nanotubes; the binding energy of W=0 pairs depends strongly on the filling and decreases towards a small but non-zero value in the graphite limit.

Role of critical fluctuations in the formation of a skyrmion lattice in MnSi

NASA Astrophysics Data System (ADS)

Chubova, N. M.; Moskvin, E. V.; Dyad'kin, V. A.; Dewhurst, Ch.; Maleev, S. V.; Grigor'ev, S. V.

2017-11-01

The region in the H- T phase diagram near the critical temperature ( T c ) of the cubic helicoidal MnSi magnet is comprehensively studied by small-angle neutron diffraction. Magnetic field H is applied along the [111] axis. The experimental geometry is chosen to simultaneously observe the following three different magnetic states of the system: (a) critical fluctuations of a spin spiral with randomly orientated wavevector k f , (b) conical structure with k c ǁ H, and (c) hexagonal skyrmion lattice with k sk ⊥ H. Both states (conical structure, and skyrmion lattice) are shown to exist above critical temperature T c = 29 K against the background of the critical fluctuations of a spin spiral. The conical lattice is present up to the temperatures where fluctuation correlation length ξ becomes comparable with pitch of spiral d s . The skyrmion lattice is localized near T c and is related to the fluctuations of a spiral with correlation length ξ ≈ 2 d s , and the propagation vector is normal to the field ( k sk ⊥ H). These spiral fluctuations are assumed to be the defects that stabilize the skyrmion lattice and promote its formation.

Investigation of magnetic and structural properties of Ni-Zr co-doped M-type Sr-La hexaferrites

NASA Astrophysics Data System (ADS)

Yang, Yujie; Wang, Fanhou; Shao, Juxiang; Huang, Duohui; Tang, Jin; Rehman, Khalid Mehmood Ur

2018-02-01

In this research, Ni2+ and Zr4+ co-doped Sr-La hexaferrites Sr0.7La0.3Fe12.0-2 x (NiZr) x O19 (0.0 ≤ x ≤ 0.5) were synthesized by the standard ceramic method. The phase identification of the hexaferrites was confirmed by X-ray diffraction analysis. X-ray diffraction analysis showed that all the samples were in single phase M-type hexagonal structure and no impurity phase was observed. Lattice parameters ( c and a) increased with increasing NiZr content ( x) from 0.0 to 0.5. The morphology of the hexaferrites was analyzed by a field emission scanning electron microscopy (FE-SEM). FE-SEM micrographs showed that the grains exhibited hexagonal shape in a plate-like structure with clear grain boundaries. Magnetization properties of the hexaferrites were carried out at room temperature using a physical property measurement system-vibrating sample magnetometer. The values of saturation magnetization ( M s), remanent magnetization ( M r) and coercivity ( H c) were calculated from magnetic hysteresis ( M- H) loops. M s and H c decreased with increasing NiZr content ( x) from 0.0 to 0.5. M r and M r/ M s ratio first increased with increasing NiZr content ( x) from 0.0 to 0.1, and then decreased when NiZr content ( x) ≥ 0.1.

Pressure-induced phase transition in titanium alloys

NASA Astrophysics Data System (ADS)

Murugeswari, R.; Rajeswarapalanichamy, R.; Benial, A. Milton Franklin

2018-05-01

The structural, elastic, magnetic and electronic properties of titanium-based ferromagnetic (FM) TiX (X = Fe, Co, Ni) alloys are investigated by the first principles calculations based on density functional theory using the Vienna ab initio simulation code. At ambient pressure, all the three alloys TiFe, TiCo and TiNi are highly stable in CsCl structure. The calculated lattice parameters and ground state properties are in good agreement with the available theoretical and experimental results. The density of states explains that these alloys possess the metallic nature at normal and high pressures. A pressure-induced structural phase transitions from CsCl to NaCl phase at 46 GPa and NaCl to ZB phase at 49 GPa in TiFe, CsCl to ZB phase in TiCo at 52 GPa, CsCl to hexagonal phase at 22 GPa and hexagonal to ZB phase at 66 GPa in TiNi are observed. The calculated Debye temperatures of TiX (X = Fe, Co, Ni) alloys are in good agreement with earlier reports. Binding energy shows that the TiCo is the most stable alloy. The magnetic property of TiX (X = Fe, Co, Ni) alloys reveals that TiFe is stable in nonmagnetic phase and the other two alloys, TiCo and TiNi, are stable in FM phase at normal pressure.

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

PubMed

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

2018-04-01

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

NMR-based diffusion lattice imaging

NASA Astrophysics Data System (ADS)

Laun, Frederik Bernd; Müller, Lars; Kuder, Tristan Anselm

2016-03-01

Nuclear magnetic resonance (NMR) diffusion experiments are widely employed as they yield information about structures hindering the diffusion process, e.g., about cell membranes. While it has been shown in recent articles that these experiments can be used to determine the shape of closed pores averaged over a volume of interest, it is still an open question how much information can be gained in open well-connected systems. In this theoretical work, it is shown that the full structure information of connected periodic systems is accessible. To this end, the so-called "SEquential Rephasing by Pulsed field-gradient Encoding N Time intervals" (SERPENT) sequence is used, which employs several diffusion encoding gradient pulses with different amplitudes. Two two-dimensional solid matrices that are surrounded by an NMR-visible medium are considered: a hexagonal lattice of cylinders and a rectangular lattice of isosceles triangles.

Interplay of defect doping and Bernal-Fowler rules: A simulation study of the dynamics on ice lattices

NASA Astrophysics Data System (ADS)

Köster, K. W.; Klocke, T.; Wieland, F.; Böhmer, R.

2017-10-01

Protonic defects on ice lattices induced by doping with acids such as HCl and HF or bases such as KOH can facilitate order-disorder transitions. In laboratory experiments KOH doping is efficient in promoting the ordering transition from hexagonal ice I to ice XI, but it is ineffective for other known ice phases, for which HCl can trigger hydrogen ordering. Aiming at understanding these differences, random-walk simulations of the defect diffusion are performed on two- and three-dimensional ice lattices under the constraints imposed by the Bernal-Fowler ice rules. Effective defect diffusion coefficients are calculated for a range of dopants, concentrations, and ice phases. The interaction of different defects, incorporated by different dopants, is investigated to clarify the particular motion-enhancing role played by complementary defect pairs.

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

PubMed

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

2014-08-28

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

Preparation and characterization of undoped and cobalt doped ZnO for antimicrobial use.

PubMed

Stoica, Angelica Oprea; Andronescu, Ecaterina; Ghitulica, Cristina Daniela; Voicu, Georgeta; Grumezescu, Alexandru Mihai; Popa, Marcela; Chifiriuc, Mariana Carmen

2016-08-30

The objective of this study was to carry out the synthesis by sol-gel method of undoped and cobalt doped ZnO, with different cobalt concentrations (0.5-5mol%), using as stabilizer monoethanolamine (MEA) in a molar ratio ZnO:MEA=1:2. The dry gel was thermally treated at 500°C/5h, respectively at 1100°C/30min. All the thermal treated samples were of wurtzite type with an hexagonal structure. The doping with Co(2+) induced change of lattice parameters and of crystallite size, proving the successful interleaving of Co(2+) into the ZnO lattice. From the morphological point of view, the thermal treatment at 1100°C/30min led to a higher degree of compactness of the ZnO granules. At 500°C/5h there were formed polyhedral or spherical nanometric particles (25-50nm) which have been agglomerated into aggregates with sizes over 1μm. From the biological point of view, the quantitative analyses of antimicrobial activity have shown that the ZnO doped with cobalt has inhibited the ability of the Bacillus subtilis and Escherichia coli bacterial strains to colonize the inert substrate and therefore, can be used in the design of new antimicrobial strategies. Copyright © 2015 Elsevier B.V. All rights reserved.

Andreev spectrum with high spin-orbit interactions: Revealing spin splitting and topologically protected crossings

NASA Astrophysics Data System (ADS)

Murani, A.; Chepelianskii, A.; Guéron, S.; Bouchiat, H.

2017-10-01

In order to point out experimentally accessible signatures of spin-orbit interaction, we investigate numerically the Andreev spectrum of a multichannel mesoscopic quantum wire (N) with high spin-orbit interaction coupled to superconducting electrodes (S), contrasting topological and nontopological behaviors. In the nontopological case (square lattice with Rashba interactions), we find that the Kramers degeneracy of Andreev levels is lifted by a phase difference between the S reservoirs except at multiples of π , when the normal quantum wires can host several conduction channels. The level crossings at these points invariant by time-reversal symmetry are not lifted by disorder. Whereas the dc Josephson current is insensitive to these level crossings, the high-frequency admittance (susceptibility) at finite temperature reveals these level crossings and the lifting of their degeneracy at π by a small Zeeman field. We have also investigated the hexagonal lattice with intrinsic spin-orbit interaction in the range of parameters where it is a two-dimensional topological insulator with one-dimensional helical edges protected against disorder. Nontopological superconducting contacts can induce topological superconductivity in this system characterized by zero-energy level crossing of Andreev levels. Both Josephson current and finite-frequency admittance carry then very specific signatures at low temperature of this disorder-protected Andreev level crossing at π and zero energy.

On the Wiener Polarity Index of Lattice Networks

PubMed Central

Chen, Lin; Li, Tao; Liu, Jinfeng; Shi, Yongtang; Wang, Hua

2016-01-01

Network structures are everywhere, including but not limited to applications in biological, physical and social sciences, information technology, and optimization. Network robustness is of crucial importance in all such applications. Research on this topic relies on finding a suitable measure and use this measure to quantify network robustness. A number of distance-based graph invariants, also known as topological indices, have recently been incorporated as descriptors of complex networks. Among them the Wiener type indices are the most well known and commonly used such descriptors. As one of the fundamental variants of the original Wiener index, the Wiener polarity index has been introduced for a long time and known to be related to the cluster coefficient of networks. In this paper, we consider the value of the Wiener polarity index of lattice networks, a common network structure known for its simplicity and symmetric structure. We first present a simple general formula for computing the Wiener polarity index of any graph. Using this formula, together with the symmetric and recursive topology of lattice networks, we provide explicit formulas of the Wiener polarity index of the square lattices, the hexagonal lattices, the triangular lattices, and the 33 ⋅ 42 lattices. We also comment on potential future research topics. PMID:27930705

C-point and V-point singularity lattice formation and index sign conversion methods

NASA Astrophysics Data System (ADS)

Kumar Pal, Sushanta; Ruchi; Senthilkumaran, P.

2017-06-01

The generic singularities in an ellipse field are C-points namely stars, lemons and monstars in a polarization distribution with C-point indices (-1/2), (+1/2) and (+1/2) respectively. Similar to C-point singularities, there are V-point singularities that occur in a vector field and are characterized by Poincare-Hopf index of integer values. In this paper we show that the superposition of three homogenously polarized beams in different linear states leads to the formation of polarization singularity lattice. Three point sources at the focal plane of the lens are used to create three interfering plane waves. A radial/azimuthal polarization converter (S-wave plate) placed near the focal plane modulates the polarization states of the three beams. The interference pattern is found to host C-points and V-points in a hexagonal lattice. The C-points occur at intensity maxima and V-points occur at intensity minima. Modulating the state of polarization (SOP) of three plane waves from radial to azimuthal does not essentially change the nature of polarization singularity lattice as the Poincare-Hopf index for both radial and azimuthal polarization distributions is (+1). Hence a transformation from a star to a lemon is not trivial, as such a transformation requires not a single SOP change, but a change in whole spatial SOP distribution. Further there is no change in the lattice structure and the C- and V-points appear at locations where they were present earlier. Hence to convert an interlacing star and V-point lattice into an interlacing lemon and V-point lattice, the interferometer requires modification. We show for the first time a method to change the polarity of C-point and V-point indices. This means that lemons can be converted into stars and stars can be converted into lemons. Similarly the positive V-point can be converted to negative V-point and vice versa. The intensity distribution in all these lattices is invariant as the SOPs of the three beams are changed in an orderly fashion. It shows degeneracy as long as the SOPs of the three beams are drawn from polarization distributions that have Poincare-Hopf index of same magnitude. Various topological aspects of these lattices are presented with the help of Stokes field S12, which is constructed using generalized Stokes parameters of a fully polarized light. We envisage that such polarization lattice structure may lead to novel concept of structured polarization illumination methods in super resolution microscopy.

Evaluation of a pulmonary strain model by registration of dynamic CT scans

NASA Astrophysics Data System (ADS)

Pomeroy, Marc; Liang, Zhengrong; Brehm, Anthony

2017-03-01

Idiopathic pulmonary fibrosis (IPF) is a chronic fibrotic lung disease that develops in adults without any known cause. It is an interstitial lung disease in which the lung tissue becomes scarred and stiffens, ultimately leading to respiratory failure. This disease currently has no cure with limited treatment options, leading to an average survival time of 3-5 years after diagnosis. In this paper we employ a mathematical model simulating the lung parenchyma as hexagons with elastic forces applied to connecting vertices and opposing vertices. Using an image registration algorithm, we obtain trajectories of 4D-CT scans of a healthy patient, and one suffering from IPF. Converting the image trajectories into a hexagonal lattice, we fit the model parameters to match the respiratory motion seen for both patients across multiple image slices. We found the model could decently describe the healthy lung slices, with a minimum average error between corresponding vertices to be 1.66 mm. For the fibrotic lung slices the model was less accurate, maintaining a higher average error across all slices. Using the optimized parameters, we apply the forces predicted from the model using the image trajectory positions for each phase. Although the error is large, the spring constant values determined for the fibrotic patient were not as high as we expected, and more often than not determined to be lower than corresponding healthy lung slices. However, the net force distribution for some of those slices was still found to be greater than the healthy lung counterparts. Other modifications to the model, including additional directional components and which vertices were receiving with the limited sample size available, a clear distinction between the healthy and fibrotic lung cannot yet be made by this model.

Controllable growth of shaped graphene domains by atmospheric pressure chemical vapour deposition

NASA Astrophysics Data System (ADS)

Fan, Lili; Li, Zhen; Li, Xiao; Wang, Kunlin; Zhong, Minlin; Wei, Jinquan; Wu, Dehai; Zhu, Hongwei

2011-12-01

Graphene domains in different shapes have been grown on copper substrates via atmospheric pressure chemical vapour deposition by controlling the growth process parameters. Under stabilized conditions, graphene domains tend to be six-fold symmetric hexagons under low flow rate methane with some domains in an irregular hexagonal shape. After further varying the growth duration, methane flow rate, and temperature, graphene domains have developed shapes from hexagon to shovel and dendrite. Two connecting modes, through overlap and merging of adjacent graphene domains, are proposed.Graphene domains in different shapes have been grown on copper substrates via atmospheric pressure chemical vapour deposition by controlling the growth process parameters. Under stabilized conditions, graphene domains tend to be six-fold symmetric hexagons under low flow rate methane with some domains in an irregular hexagonal shape. After further varying the growth duration, methane flow rate, and temperature, graphene domains have developed shapes from hexagon to shovel and dendrite. Two connecting modes, through overlap and merging of adjacent graphene domains, are proposed. Electronic supplementary information (ESI) available: Schematics of CVD setups for graphene growth, Raman spectra and SEM images. See DOI: 10.1039/c1nr11480h

Growth of coincident site lattice matched semiconductor layers and devices on crystalline substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J

2013-08-13

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a substrate having a crystalline surface with a known lattice parameter (a). The method further includes growing a crystalline semiconductor layer on the crystalline substrate surface by coincident site lattice matched epitaxy, without any buffer layer between the crystalline semiconductor layer and the crystalline surface of the substrate. The crystalline semiconductor layer will be prepared to have a lattice parameter (a') that is related to the substrate lattice parameter (a). The lattice parameter (a') maybe related to the lattice parameter (a) by a scaling factor derived from a geometric relationship between the respective crystal lattices.

A rechargeable lithium battery employing cobalt chevrel-phase compound as the cathode

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

Yomaguchi, S.; Uchida, T.; Wakihara, M.

This paper reports on the single-phase region of cobalt Chevrel-phase compound (Co{sub y}Mo{sub 6}S{sub 8{minus}z}:CoCP) determined by x-ray diffraction analysis. The nonstoichiometric range of CoCP was very narrow and the only CoCP with y = 1.6,8 {minus} z = 7.7 could be prepared as a single phase. The CoCP was evaluated as a cathode for lithium secondary batteries. 1M CiClO{sub 4} in PC was used as an electrolyte. The discharge properties and discharge-charge cycling properties were measured galvanostatically under constant current densities from 0.1 to 2.0 mA/cm{sup 2}. The cell exhibited good discharge performance; for example when the cell wasmore » discharged under a cd = 0.1 mA/cm{sup 2}, 4.8 Li/Co{sub 1.6}Mo{sub 6}S{sub 7.7} were incorporated before the cell voltage fell down to 1.0 V (energy density: 277 Wh/kg). Also a rechargeability of more than 200 cycles was observed at cd = 0.5 mA/cm{sup 2}. The curve of OCV with varying Li content in the CoCP was very flat and near 2.1 V. The x-ray analysis of lithium incorporated cobalt Chevrel phase, Li{sub x}CoCP, was two sets of hexagonal lattice parameters showing the existence of two types of Chevrel phases (having different lattice parameters) coexisting in a wide range of 0 {lt} x {lt} 4.5.« less

Investigation of thermal conduction in symmetric and asymmetric nanoporous structures

NASA Astrophysics Data System (ADS)

Yu, Ziqi; Ferrer-Argemi, Laia; Lee, Jaeho

2017-12-01

Nanoporous structures with a critical dimension comparable to or smaller than the phonon mean free path have demonstrated significant thermal conductivity reductions that are attractive for thermoelectric applications, but the presence of various geometric parameters complicates the understanding of governing mechanisms. Here, we use a ray tracing technique to investigate phonon boundary scattering phenomena in Si nanoporous structures of varying pore shapes, pore alignments, and pore size distributions, and identify mechanisms that are primarily responsible for thermal conductivity reductions. Our simulation results show that the neck size, or the smallest distance between nearest pores, is the key parameter in understanding nanoporous structures of varying pore shapes and the same porosities. When the neck size and the porosity are both identical, asymmetric pore shapes provide a lower thermal conductivity compared with symmetric pore shapes, due to localized heat fluxes. Asymmetric nanoporous structures show possibilities of realizing thermal rectification even with fully diffuse surface boundaries, in which optimal arrangements of triangular pores show a rectification ratio up to 13 when the injection angles are optimally controlled. For symmetric nanoporous structures, hexagonal-lattice pores achieve larger thermal conductivity reductions than square-lattice pores due to the limited line of sight for phonons. We also show that nanoporous structures of alternating pore size distributions from large to small pores yield a lower thermal conductivity compared with those of uniform pore size distributions in the given porosity. These findings advance the understanding of phonon boundary scattering phenomena in complex geometries and enable optimal designs of artificial nanostructures for thermoelectric energy harvesting and solid-state cooling systems.

Synthesis and magnetic properties of Zr doped ZnO Nanoparticles.

PubMed

Zhang, Jing; Gao, Daqiang; Yang, Guijin; Zhang, Jinlin; Shi, Zhenhua; Zhang, Zhaohui; Zhu, Zhonghua; Xue, Desheng

2011-11-10

Zr doped ZnO nanoparticles are prepared by the sol-gel method with post-annealing. X-ray diffraction results show that all samples are the typical hexagonal wurtzite structure without any other new phase, as well as the Zr atoms have successfully entered into the ZnO lattices instead of forming other lattices. Magnetic measurements indicate that all the doping samples show room temperature ferromagnetism and the pure ZnO is paramagneism. The results of Raman and X-ray photoelectron spectroscopy indicate that there are a lot of oxygen vacancies in the samples by doping element of Zr. It is considered that the observed ferromagnetism is related to the doping induced oxygen vacancies.

Creation of half-metallic f -orbital Dirac fermion with superlight elements in orbital-designed molecular lattice

NASA Astrophysics Data System (ADS)

Cui, Bin; Huang, Bing; Li, Chong; Zhang, Xiaoming; Jin, Kyung-Hwan; Zhang, Lizhi; Jiang, Wei; Liu, Desheng; Liu, Feng

2017-08-01

Magnetism in solids generally originates from the localized d or f orbitals that are hosted by heavy transition-metal elements. Here, we demonstrate a mechanism for designing a half-metallic f -orbital Dirac fermion from superlight s p elements. Combining first-principles and model calculations, we show that bare and flat-band-sandwiched (FBS) Dirac bands can be created when C20 molecules are deposited into a two-dimensional hexagonal lattice, which are composed of f -molecular orbitals (MOs) derived from s p -atomic orbitals (AOs). Furthermore, charge doping of the FBS Dirac bands induces spontaneous spin polarization, converting the system into a half-metallic Dirac state. Based on this discovery, a model of a spin field effect transistor is proposed to generate and transport 100% spin-polarized carriers. Our finding illustrates a concept to realize exotic quantum states by manipulating MOs, instead of AOs, in orbital-designed molecular crystal lattices.

Simultaneous breaking of lattice symmetry and spin frustration in triangular lattice antiferromagnet CuFeO2

NASA Astrophysics Data System (ADS)

Ren, Y.; Ye, F.; Huang, Q.; Fernandez-Baca, J. A.; Dai, Pengcheng; Lynn, J. W.; Kimura, T.

2006-03-01

We use high resolution synchrotron X-ray and neutron diffraction to study the geometrically frustrated triangular lattice antiferromagnet (TLA) CuFeO2. We show that the occurrence of the two magnetic transitions, at 14 K and 11 K, respectively is accompanied simultaneously by a second-and first- order structural phase transitions from a hexagonal structure to a monoclinic form. This is the first observation of two successive spin-driven structural transitions directly coupled with incommensurate and commensurate magnetic orderings in frustrated TLA systems. This work is supported by the U. S. NSF DMR-0453804 and DOE Nos. DE-FG02-05ER46202 and DE-AC05-00OR22725 with UT/Battelle LLC. Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. W-31-109-Eng-38.

Synthesis, characterization and ferromagnetic properties of Zn1-xMnxO (x ≤ 0.05) nanoparticles

NASA Astrophysics Data System (ADS)

Phuruangrat, Anukorn; Thongtem, Titipun; Thongtem, Somchai

2018-06-01

Zn1-xMnxO (x ≤ 0.05) nanoparticles were synthesized by a combination of room temperature precipitation and high temperature calcination. Pure hexagonal wurtzite ZnO nanoparticles with the size of ≤100 nm and a dominant vibrational peak at 437 cm-1 of E2H non-polar optical phonon mode were detected. The present research was succeeded in doping of ZnO lattice by Mn2+ ions, including the detection of an additional peak at 528 cm-1 associated with lattice defects. Magnetic properties of Zn1-xMnxO (x ≤ 0.05) nanoparticles were controlled by correlated spin of Mn-O-Mn exchange couple and lattice disorder. The saturation magnetization of ferromagnetic Zn0.97Mn0.03O was the highest at 51.49 × 10-3 emu/g.

Pseudorotational epitaxy of self-assembled octadecyltrichlorosilane monolayers on sapphire (0001)

DOE PAGES

Steinrück, H. -G.; Magerl, A.; Deutsch, M.; ...

2014-10-06

The structure of octadecyltrichlorosilane self-assembled monolayers (SAMs) on sapphire (0001) was studied by Å-resolution surface-specific x-ray scattering methods. The monolayer was found to consist of three sublayers where the outermost layer corresponds to vertically oriented, closely packed alkyl tails. Laterally, the monolayer is hexagonally packed and exhibits pseudorotational epitaxy to the sapphire, manifested by a broad scattering peak at zero relative azimuthal rotation, with long powderlike tails. The lattice mismatch of ~1% – 3% to the sapphire’s and the different length scale introduced by the lateral Si-O-Si bonding prohibit positional epitaxy. However, the substrate induces an intriguing increase in themore » crystalline coherence length of the SAM’s powderlike crystallites when rotationally aligned with the sapphire’s lattice. As a result, the increase correlates well with the rotational dependence of the separation of corresponding substrate-monolayer lattice sites.« less

Laser-excited pulses in a crystallized dusty plasma

NASA Astrophysics Data System (ADS)

Nosenko, V.; Nunomura, S.; Goree, J.

2000-10-01

A dusty plasma is an ionized gas containing small particles of solid matter. These particles acquire a large negative electric charge. Polymer microspheres were shaken into a capacitively-coupled parallel-plate rf plasma. The particles were levitated by the electric field in the sheath above the lower electrode. The particles settled in a single horizontal layer, arranged in a hexagonal lattice. They were imaged using a video camera, to record the particle motion. Like any crystal, this so-called ``plasma crystal'' sustains compressional sound waves, which can be launched as a pulse. There are several ways these waves can be excited, including applying a force from the radiation pressure of a laser beam. By chopping an argon laser beam that is directed at the lattice, it is possible to launch a pulsed wave in the lattice. We evaluate the pulse's shape and propagation speed, and test whether it has the properties of a shock.

Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-11-01

By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes.

PubMed

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-11-19

By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

Defect-induced wetting on BaF 2(111) and CaF 2(111) at ambient conditions

NASA Astrophysics Data System (ADS)

Cardellach, M.; Verdaguer, A.; Fraxedas, J.

2011-12-01

The interaction of water with freshly cleaved (111) surfaces of isostructural BaF2 and CaF2 single crystals at ambient conditions (room temperature and under controlled humidity) has been studied using scanning force microscopy in different operation modes and optical microscopy. Such surfaces exhibit contrasting behaviors for both materials: while on BaF2(111) two-dimensional water layers are formed after accumulation at step edges, CaF2(111) does not promote the formation of such layers. We attribute such opposed behavior to lattice match (mismatch) between hexagonal water ice and the hexagonal (111) surfaces of BaF2(CaF2). Optical microscope images reveal that this behavior also determines the way the surfaces become wetted at a macroscopic level.

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

Patel, J. R.

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 existencemore » of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.« less

Electrostatically Driven Assembly of Charged Amphiphiles Forming Crystallized Membranes, Vesicles and Nanofiber Arrays

NASA Astrophysics Data System (ADS)

Leung, Cheuk Yui Curtis

Charged amphiphilic molecules can self-assemble into a large variety of objects including membranes, vesicles and fibers. These micro to nano-scale structures have been drawing increasing attention due to their broad applications, especially in biotechnology and biomedicine. In this dissertation, three self-assembled systems were investigated: +3/-1 self-assembled catanionic membranes, +2/-1 self-assembled catanionic membranes and +1 self-assembled nanofibers. Transmission electron microscopy (TEM) combined with synchrotron small and wide angle x-ray scattering (SAXS and WAXS) were used to characterize the coassembled structures from the mesoscopic to nanometer scale. We designed a system of +3 and -1 ionic amphiphiles that coassemble into crystalline ionic bilayer vesicles with large variety of geometries that resemble polyhedral cellular crystalline shells and archaea wall envelopes. The degree of ionization of the amphiphiles and their intermolecular electrostatic interactions can be controlled by varying pH. The molecular packing of these membranes showed a hexagonal to rectangular-C to hexagonal phase transition with increasing pH, resulting in significant changes to the membrane morphology. A similar mixture of +2 and -1 ionic amphiphiles was also investigated. In addition to varying pH, which controls the headgroup attractions, we also adjust the tail length of the amphiphiles to control the van der Waals interactions between the tails. A 2D phase diagram was developed to show how pH and tail length can be used to control the intermolecular packing within the membranes. Another system of self-assembled nanofiber network formed by positively charged amphiphiles was also studied. These highly charged fibers repel each other and are packed in hexagonal lattice with lattice constant at least eight times of the fiber diameter. The d-spacing and the crystal structure can be controlled by varying the solution concentration and temperature.

Epitaxial growth of hexagonal boron nitride monolayers by a three-step boration-oxidation-nitration process

NASA Astrophysics Data System (ADS)

Müller, Frank; Hüfner, Stefan; Sachdev, Hermann; Gsell, Stefan; Schreck, Matthias

2010-08-01

The formation of well-ordered monolayers of hexagonal boron nitride on the surface of a Rh/YSZ/Si(111) multilayer substrate via a three-step boration-oxidation-nitration process was investigated by x-ray photoelectron spectroscopy (XPS), x-ray photoelectron diffraction (XPD) and low-energy electron diffraction (LEED). The chemical vapor deposition (CVD) of trimethylborate B(OCH3)3 results in a selective decomposition of the precursor, leading to a dilute distribution of boron within the interstitials of the Rh lattice. After oxidation, the layer of a boron oxygen species of about 1 nm thickness can be transformed into a hexagonal monolayer of BN by annealing in NH3 atmosphere. The results of the present study clearly show that the formation of BN monolayers is also possible when boron and nitrogen are provided successively from separate sources. This procedure represents an alternative routine for the preparation of well-ordered BN monolayers, which benefits from a strong reduction of hazardous potential and economic costs compared to the use of borazine as the current standard precursor.

Orthorhombic YBaCo{sub 4}O{sub 8.4} crystals as a result of saturation of hexagonal YBaCo{sub 4}O{sub 7} crystals with oxygen

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

Podberezskaya, N. V., E-mail: podberez@niic.nsc.ru; Bolotina, N. B., E-mail: nb-bolotina@mail.ru; Komarov, V. Yu., E-mail: komarov-v-y@niic.nsc.ru

Hexagonal YBaCo{sub 4}O{sub 7} crystals (sp. gr. P6{sub 3}mc, a{sub h} = 6.3058(4) Å, c{sub h} = 10.2442(7) Å, Z = 2) are saturated with oxygen to the YBaCo{sub 4}O{sub 8.4} composition and studied by X-ray diffraction (XRD) analysis. The saturation is completed by a structural first-order phase transition to orthorhombic crystals (sp. gr. Pbc2{sub 1}, a{sub o} = 31.8419(2) Å, b{sub o} = 10.9239(5) Å, c{sub o} = 10.0960(5) Å, Z = 20). The connection of two lattices is expressed in terms of the action of matrix (500/120/001) on the hexagonal basis. Five structural fragments of the same typemore » but with different degrees of order alternate along the long axis of the oxygen-saturated orthorhombic structure. The XRD data on single crystals differ from the results obtained by other researchers on ceramic samples; possible causes of these differences are discussed.« less

Magnetic properties and photovoltaic applications of ZnO:Mn nanocrystals.

PubMed

Zhang, Ying; Han, Fengxiang; Dai, Qilin; Tang, Jinke

2018-05-01

A simple and large-scale synthetic method of Mn doped ZnO (ZnO:Mn) was developed in this work. ZnO:Mn nanocrystals with hexagonal structure were prepared by thermal decomposition of zinc acetate and manganese acetate in the presence of oleylamine and oleic acid with different temperatures, ligand ratios, and Mn doping concentrations. The particle size (47-375 nm) and morphology (hexagonal nanopyramid, hexagonal nanodisk and irregular nanospheres) of ZnO:Mn nanocrystals can be controlled by the ratio of capping ligand, reaction temperature, reaction time and Mn doping concentration. The corresponding optical and magnetic properties were systemically studied and compared. All samples were found to be paramagnetic with antiferromagnetic (AFM) exchange interactions between the Mn moments in the ZnO lattice, which can be affected by the reaction conditions. The quantum dot sensitized solar cells (QDSSCs) were fabricated based on ZnO:Mn nanocrystals and CdS quantum dots, and the device performance affected by Mn doping concentration was also studied and compared. Copyright © 2018 Elsevier Inc. All rights reserved.

Isotope engineering of van der Waals interactions in hexagonal boron nitride

NASA Astrophysics Data System (ADS)

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.

Scalable salt-templated synthesis of two-dimensional transition metal oxides

PubMed Central

Xiao, Xu; Song, Huaibing; Lin, Shizhe; Zhou, Ying; Zhan, Xiaojun; Hu, Zhimi; Zhang, Qi; Sun, Jiyu; Yang, Bo; Li, Tianqi; Jiao, Liying; Zhou, Jun; Tang, Jiang; Gogotsi, Yury

2016-01-01

Two-dimensional atomic crystals, such as two-dimensional oxides, have attracted much attention in energy storage because nearly all of the atoms can be exposed to the electrolyte and involved in redox reactions. However, current strategies are largely limited to intrinsically layered compounds. Here we report a general strategy that uses the surfaces of water-soluble salt crystals as growth templates and is applicable to not only layered compounds but also various transition metal oxides, such as hexagonal-MoO3, MoO2, MnO and hexagonal-WO3. The planar growth is hypothesized to occur via a match between the crystal lattices of the salt and the growing oxide. Restacked two-dimensional hexagonal-MoO3 exhibits high pseudocapacitive performances (for example, 300 F cm−3 in an Al2(SO4)3 electrolyte). The synthesis of various two-dimensional transition metal oxides and the demonstration of high capacitance are expected to enable fundamental studies of dimensionality effects on their properties and facilitate their use in energy storage and other applications. PMID:27103200

Isotope engineering of van der Waals interactions in hexagonal boron nitride.

PubMed

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 ( 10 B and 11 B) compared to those with the natural distribution of boron (20 at% 10 B and 80 at% 11 B). 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 10 BN than in 11 BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

Boron nitride nanotubes and nanosheets.

PubMed

Golberg, Dmitri; Bando, Yoshio; Huang, Yang; Terao, Takeshi; Mitome, Masanori; Tang, Chengchun; Zhi, Chunyi

2010-06-22

Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.

Transmission Electron Microscope Measures Lattice Parameters

NASA Technical Reports Server (NTRS)

Pike, William T.

1996-01-01

Convergent-beam microdiffraction (CBM) in thermionic-emission transmission electron microscope (TEM) is technique for measuring lattice parameters of nanometer-sized specimens of crystalline materials. Lattice parameters determined by use of CBM accurate to within few parts in thousand. Technique developed especially for use in quantifying lattice parameters, and thus strains, in epitaxial mismatched-crystal-lattice multilayer structures in multiple-quantum-well and other advanced semiconductor electronic devices. Ability to determine strains in indivdual layers contributes to understanding of novel electronic behaviors of devices.

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

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

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.

2017-10-27

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the numbermore » of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.« less

Synthesis of a single phase of high-entropy Laves intermetallics in the Ti-Zr-V-Cr-Ni equiatomic alloy

NASA Astrophysics Data System (ADS)

Yadav, T. P.; Mukhopadhyay, Semanti; Mishra, S. S.; Mukhopadhyay, N. K.; Srivastava, O. N.

2017-12-01

The high-entropy Ti-Zr-V-Cr-Ni (20 at% each) alloy consisting of all five hydride-forming elements was successfully synthesised by the conventional melting and casting as well as by the melt-spinning technique. The as-cast alloy consists entirely of the micron size hexagonal Laves Phase of C14 type; whereas, the melt-spun ribbon exhibits the evolution of nanocrystalline Laves phase. There was no evidence of any amorphous or any other metastable phases in the present processing condition. This is the first report of synthesising a single phase of high-entropy complex intermetallic compound in the equiatomic quinary alloy system. The detailed characterisation by X-ray diffraction, scanning and transmission electron microscopy and energy-dispersive X-ray spectroscopy confirmed the existence of a single-phase multi-component hexagonal C14-type Laves phase in all the as-cast, melt-spun and annealed alloys. The lattice parameter a = 5.08 Å and c = 8.41 Å was determined from the annealed material (annealing at 1173 K). The thermodynamic calculations following the Miedema's approach support the stability of the high-entropy multi-component Laves phase compared to that of the solid solution or glassy phases. The high hardness value (8.92 GPa at 25 g load) has been observed in nanocrystalline high-entropy alloy ribbon without any cracking. It implies that high-yield strength ( 3.00 GPa) and the reasonable fracture toughness can be achieved in this high-entropy material.

Structural, Optical, and Electronic Characterization of Fe-Doped Alumina Nanoparticles

NASA Astrophysics Data System (ADS)

Heiba, Zein K.; Mohamed, Mohamed Bakr; Wahba, Adel Maher; Imam, N. G.

2018-01-01

The effects of iron doping on the structural, optical, and electronic properties of doped alumina have been studied. Single-phase iron-doped alumina Al2- x Fe x O3 ( x = 0.00 to 0.30) nanoparticles were synthesized via citrate-precursor method. Formation of single-phase hexagonal corundum structure with no other separate phases was demonstrated by x-ray diffraction (XRD) analysis and Fourier-transform infrared spectroscopy. The effects of iron doping on the α-Al2O3 structural parameters, viz. atomic coordinates, lattice parameters, crystallite size, and microstrain, were estimated from XRD data by applying the Rietveld profile fitting method. Transmission electron microscopy further confirmed the nanosize nature of the prepared samples with size ranging from 12 nm to 83 nm. The electronic band structure was investigated using density functional theory calculations to explain the decrease in the energy gap of Al2- x Fe x O3 as the amount of Fe was increased. The colored emission peaks in the visible region (blue, red, violet) of the electromagnetic spectrum obtained for the Fe-doped α-Al2O3 nanoparticles suggest their potential application as ceramic nanopigments.

Lattice softening in body-centered-cubic lithium-magnesium alloys

NASA Astrophysics Data System (ADS)

Winter, I. S.; Tsuru, T.; Chrzan, D. C.

2017-08-01

A first-principles investigation of the influence of lattice softening on lithium-magnesium alloys near the body-centered-cubic (bcc)/hexagonal close-packed (hcp) transition composition is presented. Results show that lithium-magnesium alloys display a softening of the shear modulus C11-C12 , and an acoustic phonon branch between the Γ and N high symmetry points, as the composition approaches the stability limit for the bcc phase. This softening is accompanied by an increase in the size of the dislocation core region. Ideal tensile strength calculations predict that ordered phases of lithium-magnesium alloys are intrinsically brittle. Methods to make the alloys more ductile are discussed, and the propensity for these alloys to display gum-metal-like behavior is assessed.

X-ray peak profile analysis of zinc oxide nanoparticles formed by simple precipitation method

NASA Astrophysics Data System (ADS)

Pelicano, Christian Mark; Rapadas, Nick Joaquin; Magdaluyo, Eduardo

2017-12-01

Zinc oxide (ZnO) nanoparticles were successfully synthesized by a simple precipitation method using zinc acetate and tetramethylammonium hydroxide. The synthesized ZnO nanoparticles were characterized by X-ray Diffraction analysis (XRD) and Transmission Electron Microscopy (TEM). The XRD result revealed a hexagonal wurtzite structure for the ZnO nanoparticles. The TEM image showed spherical nanoparticles with an average crystallite size of 6.70 nm. For x-ray peak analysis, Williamson-Hall (W-H) and Size-Strain Plot (SSP) methods were applied to examine the effects of crystallite size and lattice strain on the peak broadening of the ZnO nanoparticles. Based on the calculations, the estimated crystallite sizes and lattice strains obtained are in good agreement with each other.

Wear at the Implant-Abutment Interface of Zirconia Abutments Manufactured by Three CAD/CAM Systems.

PubMed

Pinheiro Tannure, Ana Luiza; Cunha, Alfredo Gonçalves; Borges Junior, Luiz Antônio; da Silva Concílio, Laís Regiane; Claro Neves, Ana Christina

To evaluate the changes in the external-hexagon surface of the titanium (Ti) implant before and after mechanical cycling, when coupled with zirconia (Zr) abutments (A) manufactured by three computer-aided design/computer-aided manufacturing (CAD/CAM) systems (Neodent Digital, Zirkonzahn, and AmannGirrbach) and the ZrTi abutment manufactured by Neodent. Four groups were formed (n = 6): titanium implant with Zr AmannGirrbach abutment (AZrAG), with Zr Zirkonzahn abutment (AZrZ), with Zr Neodent abutment (AZrN), and with Zr abutment with infrastructure in Ti Neodent (AZrTiN). Standardized abutments were made from three identical abutments milled in wax. Images of the surface of each side of the hexagons of the implant were obtained by scanning electron microscopy, before and after mechanical cycling, to evaluate the parameters: (1) scratches in the hexagon face; (2) hexagon superior shoulder kneading; (3) hexagon shoulder wear; (4) alterations on the hexagon base; and (5) scratches on the hexagon top. The abutments were coupled with the implants, and Cr-Co crowns were cemented. The implant/abutment/crown assemblies were submitted to mechanical cycling (400 N, 8.0 Hz) for 1 million cycles. The observed changes were classified as follows: absence (0), mild (1), moderate (2), and severe (3). The results were analyzed using the Mann-Whitney, Kruskal-Wallis, and Dunn tests (P < .05). For parameter 1, a significant difference (P = .008) was observed between AZrZ and AZrAG, with more scratches in AZrZ; and between AZrN and AZrTiN (P = .006), with more scratches in AZrN. For parameter 2, a significant difference (P < .05) was observed between AZrZ and AZrAG and between AZrZ and AZrN, with greater kneading in AZrZ; among AZrN and AZrTiN, there was no significant difference (P = .103). For parameter 3, a significant difference (P < .05) was observed between AZrZ and the other groups of Zr, with more wear in AZrZ; between AZrN and AZrTiN, there was no significant difference (P = .107). For parameter 4, a significant difference (P < .05) was observed between AZrZ and AZrN, with more scratches in AZrZ; a significant difference (P = .002) was also observed between AZrN and AZrTiN, with more scratches in AZrN. For parameter 5, a significant difference (P < .05) was observed between AZrZ and AZrAG and between AZrZ and AZrN, with the fewest scratches in AZrZ; a significant difference (P = .006) was also observed between AZrN and AZrTiN, with more alterations in AZrN. Considering all the alterations, the AZrZ group showed more surface alteration, 1.74 (0.99); followed by AZrN, 1.43 (0.92); AZrAG, 1.32 (0.96); and AZrTiN, 0.88 (0.94). Among the Neodent abutments, the AZrN group had shown more surface alterations. Among the Zr groups, AZrZ samples had shown the most altered surfaces, suggesting that alterations on the implant/Zr abutment hexagon surfaces are related to the abutment milled hexagon shape.

Ion-Specific Interfacial Crystallization of Polymer-Grafted Nanoparticles

DOE PAGES

Zhang, Honghu; Wang, Wenjie; Mallapragada, Surya; ...

2017-06-27

In this study, ion-specific effects on the assembly and crystallization of polyethylene-glycol-grafted Au nanoparticles (PEG-AuNPs) at the vapor–liquid interface are examined by surface sensitive synchrotron X-ray scattering methods. We show that monovalent salts, such as KCl and NaCl, that do not advance phase separation of pure PEG at room temperature induce two-dimensional (2D) self-assembly and crystallization of PEG-AuNPs with some distinctions. Whereas for KCl the 2D hexagonal coherence length of the PEG-AuNP superlattices is remarkably large compared to other salts (over micron-sized crystalline grains), NaCl induces coexistence of two hexagonal structures. Using various salts, we find that the value ofmore » the lattice constant is correlated to the ionic hydration entropy consistent with the Hofmeister series.« less

Structure and strain relaxation mechanisms of ultrathin epitaxial Pr2O3 films on Si(111)

NASA Astrophysics Data System (ADS)

Schroeder, T.; Lee, T.-L.; Libralesso, L.; Joumard, I.; Zegenhagen, J.; Zaumseil, P.; Wenger, C.; Lupina, G.; Lippert, G.; Dabrowski, J.; Müssig, H.-J.

2005-04-01

The structure of ultrathin epitaxial Pr2O3 films on Si(111) was studied by synchrotron radiation-grazing incidence x-ray diffraction. The oxide film grows as hexagonal Pr2O3 phase with its (0001) plane attached to the Si(111) substrate. The hexagonal (0001) Pr2O3 plane matches the in-plane symmetry of the hexagonal Si(111) surface unit cell by aligning the ⟨101¯0⟩Pr2O3 along the ⟨112¯⟩ Si directions. The small lattice mismatch of 0.5% results in the growth of pseudomorphic oxide films of high crystalline quality with an average domain size of about 50 nm. The critical thickness tc for pseudomorphic growth amounts to 3.0±0.5nm. The relaxation of the oxide film from pseudomorphism to bulk behavior beyond tc causes the introduction of misfit dislocations, the formation of an in-plane small angle mosaicity structure, and the occurence of a phase transition towards a (111) oriented cubic Pr2O3 film structure. The observed phase transition highlights the influence of the epitaxial interface energy on the stability of Pr2O3 phases on Si(111). A mechanism is proposed which transforms the hexagonal (0001) into the cubic (111) Pr2O3 epilayer structure by rearranging the oxygen network but leaving the Pr sublattice almost unmodified.

Synthesis and Structure of A New Perovskite, SrCuO 2.5

NASA Astrophysics Data System (ADS)

Chen, Bai-Hao; Walker, Dave; Scott, Bruce A.; Mitzi, David B.

1996-02-01

A new oxygen-deficient perovskite, SrCuO2.5, was prepared at 950°C and 100 kbar pressure in a multianvil apparatus. Rietveld profile analysis, using X-ray powder diffraction data, was employed for the structural determination. SrCuO2.5is orthorhombic,Pbam(No. 55),Z= 4,a= 5.424(2) Â,b= 10.837(4) Â, andc= 3.731(1) Â, which is related to the perovskite subcell by root{2}ap× 2root{2}ap×ap, whereapis the simple cubic perovskite lattice parameter. It consists of corner-shared CuO5square pyramids with oxygen vacancy ordering in the CuO2layers. The ordered oxygen vacancies create parallel pseudo-hexagonal tunnels where the Sr atoms reside, forming SrO10polyhedra. Structural features with respect to oxygen vacancies, superstructures, and distortions are analogous to the type of ordering observed in Sr2CuO3+δ. Superconductivity was not observed in SrCuO2.5down to 5 K.

Photonic crystal fiber-based plasmonic biosensor with external sensing approach

NASA Astrophysics Data System (ADS)

Rifat, Ahmmed A.; Hasan, Md. Rabiul; Ahmed, Rajib; Butt, Haider

2018-01-01

We propose a simple photonic crystal fiber (PCF) biosensor based on the surface plasmon resonance effect. The sensing properties are characterized using the finite element method. Chemically stable gold material is deposited on the outer surface of the PCF to realize the practical sensing approach. The performance of the modeled biosensor is investigated in terms of wavelength sensitivity, amplitude sensitivity, sensor resolution, and linearity of the resonant wavelength with the variation of structural parameters. In the sensing range of 1.33 to 1.37, maximum sensitivities of 4000 nm/RIU and 478 are achieved with the high sensor resolutions of 2.5×10-5 and 2.1×10-5 RIU using wavelength and amplitude interrogation methods, respectively. The designed biosensor will reduce fabrication complexity due to its simple and realistic hexagonal lattice structure. It is anticipated that the proposed biosensor may find possible applications for unknown biological and biochemical analyte detections with a high degree of accuracy.

Out-of-plane heat transfer in van der Waals stacks through electron-hyperbolic phonon coupling

NASA Astrophysics Data System (ADS)

Tielrooij, Klaas-Jan; Hesp, Niels C. H.; Principi, Alessandro; Lundeberg, Mark B.; Pogna, Eva A. A.; Banszerus, Luca; Mics, Zoltán; Massicotte, Mathieu; Schmidt, Peter; Davydovskaya, Diana; Purdie, David G.; Goykhman, Ilya; Soavi, Giancarlo; Lombardo, Antonio; Watanabe, Kenji; Taniguchi, Takashi; Bonn, Mischa; Turchinovich, Dmitry; Stampfer, Christoph; Ferrari, Andrea C.; Cerullo, Giulio; Polini, Marco; Koppens, Frank H. L.

2018-01-01

Van der Waals heterostructures have emerged as promising building blocks that offer access to new physics, novel device functionalities and superior electrical and optoelectronic properties1-7. Applications such as thermal management, photodetection, light emission, data communication, high-speed electronics and light harvesting8-16 require a thorough understanding of (nanoscale) heat flow. Here, using time-resolved photocurrent measurements, we identify an efficient out-of-plane energy transfer channel, where charge carriers in graphene couple to hyperbolic phonon polaritons17-19 in the encapsulating layered material. This hyperbolic cooling is particularly efficient, giving picosecond cooling times for hexagonal BN, where the high-momentum hyperbolic phonon polaritons enable efficient near-field energy transfer. We study this heat transfer mechanism using distinct control knobs to vary carrier density and lattice temperature, and find excellent agreement with theory without any adjustable parameters. These insights may lead to the ability to control heat flow in van der Waals heterostructures.

Etched distributed Bragg reflectors as three-dimensional photonic crystals: photonic bands and density of states.

PubMed

Pavarini, E; Andreani, L C

2002-09-01

The photonic band dispersion and density of states (DOS) are calculated for the three-dimensional (3D) hexagonal structure corresponding to a distributed Bragg reflector patterned with a 2D triangular lattice of circular holes. Results for the Si/SiO(2) and GaAs/Al(x)Ga(1-x)As systems determine the optimal parameters for which a gap in the 2D plane occurs and overlaps the 1D gap of the multilayer. The DOS is considerably reduced in correspondence with the overlap of 2D and 1D gaps. Also, the local density of states (i.e., the DOS weighted with the squared electric field at a given point) has strong variations depending on the position. Both results imply substantial changes of spontaneous emission rates and patterns for a local emitter embedded in the structure and make this system attractive for the fabrication of a 3D photonic crystal with controlled radiative properties.

Prediction of the electronic structures, thermodynamic and mechanical properties in manganese doped magnesium-based alloys and their saturated hydrides based on density functional theory

NASA Astrophysics Data System (ADS)

Zhang, Ziying; Zhang, Huizhen; Zhao, Hui; Yu, Zhishui; He, Liang; Li, Jin

2015-04-01

The crystal structures, electronic structures, thermodynamic and mechanical properties of Mg2Ni alloy and its saturated hydride with different Mn-doping contents are investigated using first-principles density functional theory. The lattice parameters for the Mn-doped Mg2Ni alloys and their saturated hydrides decreased with an increasing Mn-doping content because of the smaller atomic size of Mn compared with that of Mg. Analysis of the formation enthalpies and electronic structures reveal that the partial substitution of Mg with Mn reduces the stability of Mg2Ni alloy and its saturated hydride. The calculated elastic constants indicate that, although the partial substitution of Mg with Mn lowers the toughness of the hexagonal Mg2Ni alloy, the charge/discharge cycles are elevated when the Mn-doping content is high enough to form the predicted intermetallic compound Mg3MnNi2.

Structural, morphological and magnetic properties of pure and Ni-doped ZnO nanoparticles synthesized by sol-gel method

NASA Astrophysics Data System (ADS)

Undre, Pallavi G.; Birajdar, Shankar D.; Kathare, R. V.; Jadhav, K. M.

2018-05-01

In this work pure and Ni-doped ZnO nanoparticles have been prepared by sol-gel method. Influence of nickel doping on structural, morphological and magnetic properties of prepared nanoparticles was investigated by X-ray diffraction technique (XRD), Scanning electron microscopy (SEM) and Pulse field magnetic hysteresis loop. X-ray diffraction pattern shows the formation of a single phase with hexagonal wurtzite structure of both pure and Ni-doped ZnO nanoparticles. The lattice parameters `an' and `c' of Ni-doped ZnO is slightly less than that of pure ZnO nanoparticles. The crystalline size of prepared nanoparticles is found to be in 29 and 31 nm range. SEM technique used to examine the surface morphology of samples, SEM image confirms the nanocrystalline nature of present samples. From the pulse field hysteresis loop technique pure and Ni-doped ZnO nanoparticles show diamagnetic and ferromagnetic behavior at room temperature respectively.

Minerals of the earth's deep interior

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

Schiferl, D.; Zhao, Y.; Shankland, T.J.

1998-11-01

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The project addresses the major geophysical issue of the nature of the seismic velocity and density discontinuity at 670 km depth (the boundary between upper and lower mantle with temperature about 1,900 K and pressure about 23 GPa). A phase change at this depth would represent a relatively small barrier to mantle convection through the discontinuity, but compositional change would inhibit thermal convection throughout the mantle. To address this problem the authors measured equation of state parameters in mantlemore » minerals as functions of high P-T using single crystal x-ray diffraction with a unique, new diamond-anvil cell (DAC) at simultaneous high temperature and pressure. Single-crystal diffraction improves absolute accuracy in lattice constants over those from powder diffraction by a factor of 5 to 10. The authors have measured equations of state of orthoenstatite MgSiO{sub 3} and hexagonal boron nitride hBN.« less

Structure of Li5AlS4 and comparison with other lithium-containing metal sulfides

NASA Astrophysics Data System (ADS)

Lim, Hanjin; Kim, Sung-Chul; Kim, Jaegyeom; Kim, Young-Il; Kim, Seung-Joo

2018-01-01

Lithium aluminum sulfide (Li5AlS4) was synthesized by solid state reaction, and its crystal structure was characterized by ab initio structure determination on the basis of powder neutron diffraction (ND) data. Li5AlS4 was found to have monoclinic unit cell (space group, P21/m) with the lattice parameters: a = 6.8583(4) Å, b = 7.8369(4) Å, c = 6.2488(4) Å, and β = 90.333(4)°. This structure is built from a hexagonal close-packed (hcp) arrangement of sulfur atoms with a stacking sequence of …ABAB…. The hcp sulfide lattice consists of two different double-sulfide layers alternately stacked along the c-axis. Between the first pair of sulfur layers all the tetrahedral interstices (T+ and T- sites) are filled with lithium and aluminum atoms. All octahedral interstices between the second pair of sulfur layers are occupied by the remaining lithium atoms. The structure of Li5AlS4 is compared with those of various lithium-containing metal sulfides like Li2FeS2, NaLiMS2 (M = Zn, Cd), Li4GeS4, LiM‧S2 (M‧ = Al, Ga, In) and γ-Li3PS4. Each sulfide represents a specific distribution of lithium atoms in the lattice depending on how the octahedral and tetrahedral interstitial sites are filled. The low ionic conductivity of Li5AlS4 (9.7 × 10-9 S cm-1 at 323 K) relative to other sulfides may be due to the highly-ordered distribution of the lithium atoms in the layered structure and the lack of adjacent void spaces that can be used for lithium ion hopping.

New cellular automaton model for magnetohydrodynamics

NASA Technical Reports Server (NTRS)

Chen, Hudong; Matthaeus, William H.

1987-01-01

A new type of two-dimensional cellular automation method is introduced for computation of magnetohydrodynamic fluid systems. Particle population is described by a 36-component tensor referred to a hexagonal lattice. By appropriate choice of the coefficients that control the modified streaming algorithm and the definition of the macroscopic fields, it is possible to compute both Lorentz-force and magnetic-induction effects. The method is local in the microscopic space and therefore suited to massively parallel computations.

Lattice Parameter Behavior with Different Nd and O Concentrations in (U 1-yNd y)O 2±x Solid Solution

DOE PAGES

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.; ...

2016-02-02

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Bromovirus RNA Replication Compartment Formation Requires Concerted Action of 1a's Self-Interacting RNA Capping and Helicase Domains

PubMed Central

Diaz, Arturo; Gallei, Andreas

2012-01-01

All positive-strand RNA viruses replicate their genomes in association with rearranged intracellular membranes such as single- or double-membrane vesicles. Brome mosaic virus (BMV) RNA synthesis occurs in vesicular endoplasmic reticulum (ER) membrane invaginations, each induced by many copies of viral replication protein 1a, which has N-terminal RNA capping and C-terminal helicase domains. Although the capping domain is responsible for 1a membrane association and ER targeting, neither this domain nor the helicase domain was sufficient to induce replication vesicle formation. Moreover, despite their potential for mutual interaction, the capping and helicase domains showed no complementation when coexpressed in trans. Cross-linking showed that the capping and helicase domains each form trimers and larger multimers in vivo, and the capping domain formed extended, stacked, hexagonal lattices in vivo. Furthermore, coexpressing the capping domain blocked the ability of full-length 1a to form replication vesicles and replicate RNA and recruited full-length 1a into mixed hexagonal lattices with the capping domain. Thus, BMV replication vesicle formation and RNA replication depend on the direct linkage and concerted action of 1a's self-interacting capping and helicase domains. In particular, the capping domain's strong dominant-negative effects showed that the ability of full-length 1a to form replication vesicles was highly sensitive to disruption by non-productively titrating lattice-forming self-interactions of the capping domain. These and other findings shed light on the roles and interactions of 1a domains in replication compartment formation and support prior results suggesting that 1a induces replication vesicles by forming a capsid-like interior shell. PMID:22090102

Lattice matched crystalline substrates for cubic nitride semiconductor growth

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2015-02-24

Disclosed embodiments include methods of fabricating a semiconductor layer or device and devices fabricated thereby. The methods include, but are not limited to, providing a substrate having a cubic crystalline surface with a known lattice parameter and growing a cubic crystalline group III-nitride alloy layer on the cubic crystalline substrate by coincident site lattice matched epitaxy. The cubic crystalline group III-nitride alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter of the substrate (a). The group III-nitride alloy may be a cubic crystalline In.sub.xGa.sub.yAl.sub.1-x-yN alloy. The lattice parameter of the In.sub.xGa.sub.yAl.sub.1-x-yN or other group III-nitride alloy may be related to the substrate lattice parameter by (a')= 2(a) or (a')=(a)/ 2. The semiconductor alloy may be prepared to have a selected band gap.

High pressure behaviour of uranium dicarbide (UC{sub 2}): Ab-initio study

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

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.

2016-08-28

The structural stability of uranium dicarbide has been examined under hydrostatic compression employing evolutionary structure search algorithm implemented in the universal structure predictor: evolutionary Xtallography (USPEX) code in conjunction with ab-initio electronic band structure calculation method. The ab-initio total energy calculations involved for this purpose have been carried out within both generalized gradient approximations (GGA) and GGA + U approximations. Our calculations under GGA approximation predict the high pressure structural sequence of tetragonal → monoclinic → orthorhombic for this material with transition pressures of ∼8 GPa and 42 GPa, respectively. The same transition sequence is predicted by calculations within GGA + U also with transition pressuresmore » placed at ∼24 GPa and ∼50 GPa, respectively. Further, on the basis of comparison of zero pressure equilibrium volume and equation of state with available experimental data, we find that GGA + U approximation with U = 2.5 eV describes this material better than the simple GGA approximation. The theoretically predicted high pressure structural phase transitions are in disagreement with the only high experimental study by Dancausse et al. [J. Alloys. Compd. 191, 309 (1993)] on this compound which reports a tetragonal to hexagonal phase transition at a pressure of ∼17.6 GPa. Interestingly, during lowest enthalpy structure search using USPEX, we do not see any hexagonal phase to be closer to the predicted monoclinic phase even within 0.2 eV/f. unit. More experiments with varying carbon contents in UC{sub 2} sample are required to resolve this discrepancy. The existence of these high pressure phases predicted by static lattice calculations has been further substantiated by analyzing the elastic and lattice dynamic stability of these structures in the pressure regimes of their structural stability. Additionally, various thermo-physical quantities such as equilibrium volume, bulk modulus, Debye temperature, thermal expansion coefficient, Gruneisen parameter, and heat capacity at ambient conditions have been determined from these calculations and compared with the available experimental data.« less

Beam-Plasma Interaction and Instabilities in a 2D Yukawa Plasma

NASA Astrophysics Data System (ADS)

Kyrkos, S.; Kalman, G.; Rosenberg, M.

2008-11-01

In a complex plasma, penetrating charged particle beams may lead to beam-plasma instabilities. When either the plasma, the beam, or both, are strongly interacting [1], the features of the instability are different from those in a weakly coupled plasma. We consider the case when a 2D dusty plasma forms a lattice, and the beam is moving in the lattice plane. Both the grains and the beam particles interact through a Yukawa potential; the beam particles are weakly coupled to each other and to the lattice. The system develops both a longitudinal and a transverse instability. Based on the phonon spectrum of a 2D hexagonal Yukawa lattice [2], we determine and compare the transverse and longitudinal growth rates. As a function of the wavenumber, the growth rates exhibit remarkable gaps, where no instability is excited. The gap locations are governed by the ratio of the lattice and the beam plasma frequencies. The behavior of the growth rates also depends on the direction of the beam and on the relationship between the beam speed and the longitudinal and transverse sound speeds. [1] GJ Kalman, M Rosenberg, JPA 36, 5963 (2003). [2] T Sullivan, GJ Kalman, S Kyrkos, P Bakshi, M Rosenberg, Z Donko, JPA 39, 4607 (2006).

Optical Measurement of In-plane Waves in Mechanical Metamaterials Through Digital Image Correlation

NASA Astrophysics Data System (ADS)

Schaeffer, Marshall; Trainiti, Giuseppe; Ruzzene, Massimo

2017-02-01

We report on a Digital Image Correlation-based technique for the detection of in-plane elastic waves propagating in structural lattices. The experimental characterization of wave motion in lattice structures is currently of great interest due its relevance to the design of novel mechanical metamaterials with unique/unusual properties such as strongly directional behaviour, negative refractive indexes and topologically protected wave motion. Assessment of these functionalities often requires the detection of highly spatially resolved in-plane wavefields, which for reticulated or porous structural assemblies is an open challenge. A Digital Image Correlation approach is implemented that tracks small displacements of the lattice nodes by centring image subsets about the lattice intersections. A high speed camera records the motion of the points by properly interleaving subse- quent frames thus artificially enhancing the available sampling rate. This, along with an imaging stitching procedure, enables the capturing of a field of view that is sufficiently large for subsequent processing. The transient response is recorded in the form of the full wavefields, which are processed to unveil features of wave motion in a hexagonal lattice. Time snapshots and frequency contours in the spatial Fourier domain are compared with numerical predictions to illustrate the accuracy of the recorded wavefields.

Highly Stable Nanolattice Structures using Nonlinear Laser Lithography

NASA Astrophysics Data System (ADS)

Yavuz, Ozgun; Tokel, Onur; Ergecen, Emre; Pavlov, Ihor; Makey, Ghaith; Ilday, Fatih Omer

Periodic nanopatterning is crucial for multiple technologies, including photovoltaics and display technologies. Conventional optical lithography techniques require complex masks, while e-beam and ion-beam lithography require expensive equipment. With the Nonlinear Laser Lithography (NLL) technique, we had recently shown that various surfaces can be covered with extremely periodic nanopatterns with ultrafast lasers through a single-step, maskless and inexpensive method. Here, we expand NLL nanopatterns to flexible materials, and also present a fully predictive model for the formation of NLL nanostructures as confirmed with experiments. In NLL, a nonlocal positive feedback mechanism (dipole scattering) competes with a rate limiting negative feedback mechanism. Here, we show that judicious use of the laser polarisation can constrain the lattice symmetry, while the nonlinearities regulate periodicity. We experimentally demonstrate that in addition to one dimensional periodic stripes, two dimensional lattices can be produced on surfaces. In particular, hexagonal and square lattices were produced, which are highly desired for display technologies. Notably, with this approach, we can tile flexible substrates, which can find applications in next generation display technologies.

Identifying the genes of unconventional high temperature superconductors.

PubMed

Hu, Jiangping

We elucidate a recently emergent framework in unifying the two families of high temperature (high [Formula: see text]) superconductors, cuprates and iron-based superconductors. The unification suggests that the latter is simply the counterpart of the former to realize robust extended s-wave pairing symmetries in a square lattice. The unification identifies that the key ingredients (gene) of high [Formula: see text] superconductors is a quasi two dimensional electronic environment in which the d -orbitals of cations that participate in strong in-plane couplings to the p -orbitals of anions are isolated near Fermi energy. With this gene, the superexchange magnetic interactions mediated by anions could maximize their contributions to superconductivity. Creating the gene requires special arrangements between local electronic structures and crystal lattice structures. The speciality explains why high [Formula: see text] superconductors are so rare. An explicit prediction is made to realize high [Formula: see text] superconductivity in Co/Ni-based materials with a quasi two dimensional hexagonal lattice structure formed by trigonal bipyramidal complexes.

Molecular and Subcellular-Scale Modeling of Nucleotide Diffusion in the Cardiac Myofilament Lattice

PubMed Central

Kekenes-Huskey, Peter M.; Liao, Tao; Gillette, Andrew K.; Hake, Johan E.; Zhang, Yongjie; Michailova, Anushka P.; McCulloch, Andrew D.; McCammon, J. Andrew

2013-01-01

Contractile function of cardiac cells is driven by the sliding displacement of myofilaments powered by the cycling myosin crossbridges. Critical to this process is the availability of ATP, which myosin hydrolyzes during the cross-bridge cycle. The diffusion of adenine nucleotides through the myofilament lattice has been shown to be anisotropic, with slower radial diffusion perpendicular to the filament axis relative to parallel, and is attributed to the periodic hexagonal arrangement of the thin (actin) and thick (myosin) filaments. We investigated whether atomistic-resolution details of myofilament proteins can refine coarse-grain estimates of diffusional anisotropy for adenine nucleotides in the cardiac myofibril, using homogenization theory and atomistic thin filament models from the Protein Data Bank. Our results demonstrate considerable anisotropy in ATP and ADP diffusion constants that is consistent with experimental measurements and dependent on lattice spacing and myofilament overlap. A reaction-diffusion model of the half-sarcomere further suggests that diffusional anisotropy may lead to modest adenine nucleotide gradients in the myoplasm under physiological conditions. PMID:24209858

Pair correlation functions for identifying spatial correlation in discrete domains

NASA Astrophysics Data System (ADS)

Gavagnin, Enrico; Owen, Jennifer P.; Yates, Christian A.

2018-06-01

Identifying and quantifying spatial correlation are important aspects of studying the collective behavior of multiagent systems. Pair correlation functions (PCFs) are powerful statistical tools that can provide qualitative and quantitative information about correlation between pairs of agents. Despite the numerous PCFs defined for off-lattice domains, only a few recent studies have considered a PCF for discrete domains. Our work extends the study of spatial correlation in discrete domains by defining a new set of PCFs using two natural and intuitive definitions of distance for a square lattice: the taxicab and uniform metric. We show how these PCFs improve upon previous attempts and compare between the quantitative data acquired. We also extend our definitions of the PCF to other types of regular tessellation that have not been studied before, including hexagonal, triangular, and cuboidal. Finally, we provide a comprehensive PCF for any tessellation and metric, allowing investigation of spatial correlation in irregular lattices for which recognizing correlation is less intuitive.

Chiral sp-orbital paired superfluid of fermionic atoms in a 2D spin-dependent optical lattice

NASA Astrophysics Data System (ADS)

Liu, Bo; Li, Xiaopeng; Wu, Biao; Liu, W. Vincent

2014-03-01

Recent progress in realizing synthetic quantum orbital materials in chequerboard and hexagonal optical lattices opens an avenue towards exploiting unconventional quantum states, advancing our understanding of correlated quantum matter. Here, we unveil a chiral sp -orbital paired superfluid state for an interacting two-component Fermi gas in a 2D spin-dependent optical lattice. Surprisingly, this novel state is found to exist in a wide regime of experimentally tunable interaction strengths. The coexistence of this chiral superfluid and the ferro-orbital order is reminiscent of that of magnetism and superconductivity which is a long-standing issue in condensed matter physics. The topological properties are demonstrated by the existence of gapless chiral fermions in the presence of domain wall defects, reminiscent of quantum Hall edge states. Such properties can be measured by radio frequency spectroscopy in cold atomic experiments. Work supported in part by U.S. ARO, AFOSR, and DARPA-OLE-ARO, Kaufman Foundation, and NSF of China.

Laser-excited pulse propagation in a crystallized complex plasma

NASA Astrophysics Data System (ADS)

Nosenko, V.; Nunomura, S.; Goree, J.

2000-10-01

A complex plasma, so-called in analogy with complex fluids, is an ionized gas containing small solid particles. This medium is also called a dusty plasma. The particles acquire a large negative electric charge. In an experiment, polymer microspheres were shaken into a parallel-plate rf plasma. The particles were levitated by the electric field in the sheath above the lower electrode. The particles settled in a single horizontal layer, and were arranged in a hexagonal lattice. They were imaged using a video camera to record the particle motion. Like any crystal, this so-called ``plasma crystal'' sustains compressional sound waves, which can be launched as a pulse. By modulating an argon laser beam directed tangentially at the lattice, we launched a pulsed wave in the lattice. We evaluated the pulse shape and propagation speed, while varying the pulse power and duration. This allowed a test for dispersion and nonlinearity, as well as a test of whether the pulse has the properties of a shock.

Surface charge features of kaolinite particles and their interactions

NASA Astrophysics Data System (ADS)

Gupta, Vishal

Kaolinite is both a blessing and a curse. As an important industrial mineral commodity, kaolinite clays are extensively used in the paper, ceramic, paint, plastic and rubber industries. In all these applications the wettability, aggregation, dispersion, flotation and thickening of kaolinite particles are affected by its crystal structure and surface properties. It is therefore the objective of this research to investigate selected physical and surface chemical properties of kaolinite, specifically the surface charge of kaolinite particles. A pool of advanced analytical techniques such as XRD, XRF, SEM, AFM, FTIR and ISS were utilized to investigate the morphological and surface chemistry features of kaolinite. Surface force measurements revealed that the silica tetrahedral face of kaolinite is negatively charged at pH>4, whereas the alumina octahedral face of kaolinite is positively charged at pH<6, and negatively charged at pH>8. Based on electrophoresis measurements, the apparent iso-electric point for kaolinite particles was determined to be less than pH 3. In contrast, the point of zero charge was determined to be pH 4.5 by titration techniques, which corresponds to the iso-electric point of between pH 4 and 5 as determined by surface force measurements. Results from kaolinite particle interactions indicate that the silica face--alumina face interaction is dominant for kaolinite particle aggregation at low and intermediate pH values, which explains the maximum shear yield stress at pH 5-5.5. Lattice resolution images reveal the hexagonal lattice structure of these two face surfaces of kaolinite. Analysis of the silica face of kaolinite showed that the center of the hexagonal ring of oxygen atoms is vacant, whereas the alumina face showed that the hexagonal surface lattice ring of hydroxyls surround another hydroxyl in the center of the ring. High resolution transmission electron microscopy investigation of kaolinite has indicated that kaolinite is indeed composed of silica/alumina bilayers with a c-spacing of 7.2 A. The surface charge densities of the silica face, the alumina face and the edge surface of kaolinite all influence particle interactions, and thereby affect the mechanical properties of kaolinite suspensions. The improved knowledge of kaolinite surface chemistry from this dissertation research provides a foundation for the development of improved process strategies for both the use and disposal of clay particles such as kaolinite.

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

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Purification, crystallization and preliminary crystallographic analysis of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli.

PubMed

Seo, Kyung Hye; Supangat; Kim, Hye Lim; Park, Young Shik; Jeon, Che Ok; Lee, Kon Ho

2008-02-01

6-Pyruvoyltetrahydropterin synthase from E. coli (ePTPS) has been crystallized using the hanging-drop vapour-diffusion method. Hexagonal- and rectangular-shaped crystals were obtained. Diffraction data were collected from the hexagonal and rectangular crystals to 3.0 and 2.3 A resolution, respectively. The hexagonal plate-shaped crystals belonged to space group P321, with unit-cell parameters a = b = 112.59, c = 68.82 A , and contained two molecules in the asymmetric unit. The rectangular crystals belonged to space group I222, with unit-cell parameters a = 112.76, b = 117.66, c = 153.57 A , and contained six molecules in the asymmetric unit. The structure of ePTPS in both crystal forms has been determined by molecular replacement.

Purification, crystallization and preliminary crystallographic analysis of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli

PubMed Central

Seo, Kyung Hye; Supangat; Kim, Hye Lim; Park, Young Shik; Jeon, Che Ok; Lee, Kon Ho

2008-01-01

6-Pyruvoyltetrahydropterin synthase from E. coli (ePTPS) has been crystallized using the hanging-drop vapour-diffusion method. Hexagonal- and rectangular-shaped crystals were obtained. Diffraction data were collected from the hexagonal and rectangular crystals to 3.0 and 2.3 Å resolution, respectively. The hexagonal plate-shaped crystals belonged to space group P321, with unit-cell parameters a = b = 112.59, c = 68.82 Å, and contained two molecules in the asymmetric unit. The rectangular crystals belonged to space group I222, with unit-cell parameters a = 112.76, b = 117.66, c = 153.57 Å, and contained six molecules in the asymmetric unit. The structure of ePTPS in both crystal forms has been determined by molecular replacement. PMID:18271114

Graphene ground states

NASA Astrophysics Data System (ADS)

Friedrich, Manuel; Stefanelli, Ulisse

2018-06-01

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.

Stability of skyrmion lattices and symmetries of quasi-two-dimensional chiral magnets

DOE PAGES

Gungordu, Utkan; Nepal, Rabindra; Tretiakov, Oleg A.; ...

2016-02-24

Recently there has been substantial interest in realizations of skyrmions, in particular in quasi-two-dimensional (2D) systems due to increased stability resulting from reduced dimensionality. A stable skyrmion, representing the smallest realizable magnetic texture, could be an ideal element for ultradense magnetic memories. Here we use the most general form of the quasi-2D free energy with Dzyaloshinskii-Moriya interactions constructed from general symmetry considerations reflecting the underlying system. We predict that the skyrmion phase is robust and it is present even when the system lacks the in-plane rotational symmetry. In fact, the lowered symmetry leads to increased stability of vortex-antivortex lattices withmore » fourfold symmetry and in-plane spirals, in some instances even in the absence of an external magnetic field. Our results relate different hexagonal and square cell phases to the symmetries of materials used for realizations of skyrmions. This will give clear directions for experimental realizations of hexagonal and square cell phases, and will allow engineering of skyrmions with unusual properties. We also predict striking differences in gyrodynamics induced by spin currents for isolated skyrmions and for crystals where spin currents can be induced by charge carriers or by thermal magnons. As a result, we find that under certain conditions, isolated skyrmions can move along the current without a side motion which can have implications for realizations of magnetic memories.« less

Hierarchical self-assembly, coassembly, and self-organization of novel liquid crystalline lattices and superlattices from a twin-tapered dendritic benzamide and its four-cylinder-bundle supramolecular polymer.

PubMed

Percec, Virgil; Bera, Tushar K; Glodde, Martin; Fu, Qiongying; Balagurusamy, Venkatachalapathy S K; Heiney, Paul A

2003-02-17

The synthesis and structural analysis of the twin-dendritic benzamide 10, based on the first-generation, self-assembling, tapered dendrons 3,4,5-tris(4'-dodecyloxybenzyloxy)benzoic acid and 3,4,5-tris(4'-dodecyloxybenzyloxy)-1-aminobenzene, and the polymethacrylate, 20, which contains 10 as side groups, are presented. Benzamide 10 self-assembles into a supramolecular cylindrical dendrimer that self-organizes into a columnar hexagonal (Phi(h)) liquid crystalline (LC) phase. Polymer 20 self-assembles into an imperfect four-cylinder-bundle supramolecular dendrimer, and creates a giant vesicular supercylinder that self-organizes into a columnar nematic (N(c)) LC phase which displays short-range hexagonal order. In mixtures of 20 and 10, 10 acts as a guest and 20 as a host to create a perfect four-cylinder-bundle host-guest supramolecular dendrimer that coorganizes with 10. A diversity of Phi(h), simple rectangular columnar (Phi(r-s)) and centered rectangular columnar (Phi(r-c)), superlattices are produced at different ratios between 20 and 10. This diversity of LC lattices and superlattices is facilitated by the architecture of the twin-dendritic building block, polymethacrylate, the host-guest supramolecular assembly, and by hydrogen bonding along the center of the supramolecular cylinders generated from 10 and 20.

Exploring Ag(111) Substrate for Epitaxially Growing Monolayer Stanene: A First-Principles Study

PubMed Central

Gao, Junfeng; Zhang, Gang; Zhang, Yong-Wei

2016-01-01

Stanene, a two-dimensional topological insulator composed of Sn atoms in a hexagonal lattice, is a promising contender to Si in nanoelectronics. Currently it is still a significant challenge to achieve large-area, high-quality monolayer stanene. We explore the potential of Ag(111) surface as an ideal substrate for the epitaxial growth of monolayer stanene. Using first-principles calculations, we study the stability of the structure of stanene in different epitaxial relations with respect to Ag(111) surface, and also the diffusion behavior of Sn adatom on Ag(111) surface. Our study reveals that: (1) the hexagonal structure of stanene monolayer is well reserved on Ag(111) surface; (2) the height of epitaxial stanene monolayer is comparable to the step height of the substrate, enabling the growth to cross the surface step and achieve a large-area stanene; (3) the perfect lattice structure of free-standing stanene can be achieved once the epitaxial stanene monolayer is detached from Ag(111) surface; and finally (4) the diffusion barrier of Sn adatom on Ag(111) surface is found to be only 0.041 eV, allowing the epitaxial growth of stanene monolayer even at low temperatures. Our above revelations strongly suggest that Ag(111) surface is an ideal candidate for growing large-area, high-quality monolayer stanene. PMID:27373464

Quantum size effects on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Gao, D.; Ray, A. K.

2007-01-01

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m2. Quantum size effects are found to be more pronounced in work functions than in surface energies.

Muon spin rotation study of spin dimers on a triangular lattice in Ba3 MRu2 O9

NASA Astrophysics Data System (ADS)

Ziat, Djamel; Verrier, Aimé; Quilliam, Jeffrey; Aczel, Adam; Sinclair, Ryan; Chen, Qiang; Zhou, Haidong

The family of hexagonal perovskites, Ba3 MA2 O9 has recently been proven to be fertile ground for the discovery of new, exotic magnetic phases, including several quantum spin liquid candidates. The 6H-perovskites can also accommodate spin dimers on a triangular lattice, as in the ruthenate materials Ba3MRu2O9. We will present measurements on materials containing M3 + (M = Y, La, Lu, In), which give rise to mixed valence Ru4.5 + ions wherein the orbital and charge degrees of freedom must also be considered. In particular, muon spin rotation (µSR) experiments, have allowed us to probe the nature of the magnetically ordered ground state of these materials at low temperatures.

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

NASA Astrophysics Data System (ADS)

Choi, Ju Won; Ko, Do-Kyeong; Yu, Nan Ei; Kitamura, Kenji; Ro, Jung Hoon

2015-03-01

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 (Ec) 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 0.1Ec 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 0.15Ec 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.

NV centers in 3 C ,4 H , and 6 H silicon carbide: A variable platform for solid-state qubits and nanosensors

NASA Astrophysics Data System (ADS)

von Bardeleben, H. J.; Cantin, J. L.; Csóré, A.; Gali, A.; Rauls, E.; Gerstmann, U.

2016-09-01

The outstanding magneto-optical properties of the nitrogen-vacancy (NV) center in diamond have stimulated the search for similar systems. We show here that NV triplet centers can also be generated in all the main SiC polytypes. We have identified by electron paramagnetic resonance spectroscopy and first-principles calculations the axial NV- pairs in 3 C ,4 H , and 6 H SiC, showing polytype and lattice site-specific magnetic and optical properties. We demonstrate very efficient room-temperature spin polarization of the ground state upon near infrared optical excitation for the NV center in 3 C SiC and axial NV centers in the hexagonal (4 H ,6 H ) polytypes; the signals of basal pairs are much lower in intensity. Axial NV centers in hexagonal SiC polytypes and thus constitute unidirectional ensembles which may be useful in nanosensing applications.

Four highly pseudosymmetric and/or twinned structures of d(CGCGCG) 2 extend the repertoire of crystal structures of Z-DNA

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

Luo, Zhipu; Dauter, Zbigniew; Gilski, Miroslaw

DNA oligomer duplexes containing alternating cytosines and guanines in their sequences tend to form left-handed helices of the Z-DNA type, with the sugar and phosphate backbone in a zigzag conformation and a helical repeat of two successive nucleotides. Z-DNA duplexes usually crystallize as hexagonally arranged parallel helical tubes, with various relative orientations and translation of neighboring duplexes. Four novel high-resolution crystal structures of d(CGCGCG) 2duplexes are described here. They are characterized by a high degree of pseudosymmetry and/or twinning, with three or four independent duplexes differently oriented in a monoclinicP2 1lattice of hexagonal metric. The various twinning criteria give somewhatmore » conflicting indications in these complicated cases of crystal pathology. The details of molecular packing in these crystal structures are compared with other known crystal forms of Z-DNA.« less

Stability and dynamic of strain mediated adatom superlattices on Cu<111 >

NASA Astrophysics Data System (ADS)

Kappus, Wolfgang

2013-03-01

Substrate strain mediated adatom equilibrium density distributions have been calculated for Cu<111 > 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.

Bronze-mean hexagonal quasicrystal

NASA Astrophysics Data System (ADS)

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.

Effect of hexagonal patterned arrays and defect geometry on the critical current of superconducting films

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

Sadovskyy, I. A.; Wang, Y. L.; Xiao, Z. -L.

Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the critical current density for various geometries of the pinning centers—varying their size, strength, and density. Furthermore, we shed light upon the influence of pattern distortion on the magnetic-field-dependent critical current. We compare our result directly with available experimental measurements on patternedmore » molybdenum-germanium films, obtaining good agreement. In conclusion, our results give important systematic insights into the mechanisms of pinning in these artificial pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.« less

Monte Carlo study of the hetero-polytypical growth of cubic on hexagonal silicon carbide polytypes

NASA Astrophysics Data System (ADS)

Camarda, Massimo

2012-08-01

In this article we use three dimensional kinetic Monte Carlo simulations on super-lattices to study the hetero-polytypical growth of cubic silicon carbide polytype (3C-SiC) on misoriented hexagonal (4H and 6H) substrates. We analyze the quality of the 3C-SiC film varying the polytype, the miscut angle and the initial surface morphology of the substrate. We find that the use of 6H misoriented (4°-10° off) substrates, with step bunched surfaces, can strongly improve the quality of the cubic epitaxial film whereas the 3C/4H growth is affected by the generation of dislocations, due to the incommensurable periodicity of the 3C (3) and the 4H (4) polytypes. For these reasons, a proper pre-growth treatment of 6H misoriented substrates can be the key for the growth of high quality, twin free, 3C-SiC films.

Effect of hexagonal patterned arrays and defect geometry on the critical current of superconducting films

NASA Astrophysics Data System (ADS)

Sadovskyy, I. A.; Wang, Y. L.; Xiao, Z.-L.; Kwok, W.-K.; Glatz, A.

2017-02-01

Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the critical current density for various geometries of the pinning centers—varying their size, strength, and density. Furthermore, we shed light upon the influence of pattern distortion on the magnetic-field-dependent critical current. We compare our result directly with available experimental measurements on patterned molybdenum-germanium films, obtaining good agreement. Our results give important systematic insights into the mechanisms of pinning in these artificial pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.

Effect of hexagonal patterned arrays and defect geometry on the critical current of superconducting films

NASA Astrophysics Data System (ADS)

Sadovskyy, Ivan; Wang, Yonglei; Xiao, Zhili; Kwok, Wai-Kwong; Glatz, Andreas

Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the critical current density for various geometries of the pinning centers - varying their size, strength, and density. Furthermore, we shed light upon the influence of pattern distortion on the magnetic field dependent critical current. We compare our result directly with available experimental measurements on patterned molybdenum-germanium films, obtaining good agreement. Our results give important systematic insights into the mechanisms of pinning in these artificial pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.

Raman spectroscopy measurement of bilayer graphene's twist angle to boron nitride

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

Cheng, Bin; Wang, Peng; Pan, Cheng

2015-07-20

When graphene is placed on hexagonal boron nitride with a twist angle, new properties develop due to the resulting moiré superlattice. Here, we report a method using Raman spectroscopy to make rapid, non-destructive measurements of the twist angle between bilayer graphene and hexagonal boron nitride. The lattice orientation is determined by using flakes with both bilayer and monolayer regions, and using the known Raman signature for the monolayer to measure the twist angle of the entire flake. The widths of the second order Raman peaks are found to vary linearly in the superlattice period and are used to determine themore » twist angle. The results are confirmed by using transport measurements to infer the superlattice period by the charge density required to reach the secondary resistance peaks. Small twist angles are also found to produce a significant modification of the first order Raman G band peak.« less

Effect of hexagonal patterned arrays and defect geometry on the critical current of superconducting films

DOE PAGES

Sadovskyy, I. A.; Wang, Y. L.; Xiao, Z. -L.; ...

2017-02-07

Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the critical current density for various geometries of the pinning centers—varying their size, strength, and density. Furthermore, we shed light upon the influence of pattern distortion on the magnetic-field-dependent critical current. We compare our result directly with available experimental measurements on patternedmore » molybdenum-germanium films, obtaining good agreement. In conclusion, our results give important systematic insights into the mechanisms of pinning in these artificial pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.« less

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.

PubMed

Liu, Qi-Jun; Jiao, Zhen; Liu, Fu-Sheng; Liu, Zheng-Tang

2016-06-07

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

Theoretical prediction of low-density hexagonal ZnO hollow structures

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

Tuoc, Vu Ngoc, E-mail: tuoc.vungoc@hust.edu.vn; Huan, Tran Doan; Thao, Nguyen Thi

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-dynamicsmore » 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.« less

Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

NASA Astrophysics Data System (ADS)

Ertürk, Esra; Gürel, Tanju

2018-05-01

We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

Boundary slip and wetting properties of interfaces: correlation of the contact angle with the slip length.

PubMed

Voronov, Roman S; Papavassiliou, Dimitrios V; Lee, Lloyd L

2006-05-28

Correlations between contact angle, a measure of the wetting of surfaces, and slip length are developed using nonequilibrium molecular dynamics for a Lennard-Jones fluid in Couette flow between graphitelike hexagonal-lattice walls. The fluid-wall interaction is varied by modulating the interfacial energy parameter epsilonr=epsilonsfepsilonff and the size parameter sigmar=sigmasfsigmaff, (s=solid, f=fluid) to achieve hydrophobicity (solvophobicity) or hydrophilicity (solvophilicity). The effects of surface chemistry, as well as the effects of temperature and shear rate on the slip length are determined. The contact angle increases from 25 degrees to 147 degrees on highly hydrophobic surfaces (as epsilonr decreases from 0.5 to 0.1), as expected. The slip length is functionally dependent on the affinity strength parameters epsilonr and sigmar: increasing logarithmically with decreasing surface energy epsilonr (i.e., more hydrophobic), while decreasing with power law with decreasing size sigmar. The mechanism for the latter is different from the energetic case. While weak wall forces (small epsilonr) produce hydrophobicity, larger sigmar smoothes out the surface roughness. Both tend to increase the slip. The slip length grows rapidly with a high shear rate, as wall velocity increases three decades from 100 to 10(5) ms. We demonstrate that fluid-solid interfaces with low epsilonr and high sigmar should be chosen to increase slip and are prime candidates for drag reduction.

Codification of scan path parameters and development of perimeter scan strategies for 3D bowl-shaped laser forming

NASA Astrophysics Data System (ADS)

Tavakoli, A.; Naeini, H. Moslemi; Roohi, Amir H.; Gollo, M. Hoseinpour; Shahabad, Sh. Imani

2018-01-01

In the 3D laser forming process, developing an appropriate laser scan pattern for producing specimens with high quality and uniformity is critical. This study presents certain principles for developing scan paths. Seven scan path parameters are considered, including: (1) combined linear or curved path; (2) type of combined linear path; (3) order of scan sequences; (4) the position of the start point in each scan; (5) continuous or discontinuous scan path; (6) direction of scan path; and (7) angular arrangement of combined linear scan paths. Regarding these path parameters, ten combined linear scan patterns are presented. Numerical simulations show continuous hexagonal, scan pattern, scanning from outer to inner path, is the optimized. In addition, it is observed the position of the start point and the angular arrangement of scan paths is the most effective path parameters. Also, further experimentations show four sequences due to creat symmetric condition enhance the height of the bowl-shaped products and uniformity. Finally, the optimized hexagonal pattern was compared with the similar circular one. In the hexagonal scan path, distortion value and standard deviation rather to edge height of formed specimen is very low, and the edge height despite of decreasing length of scan path increases significantly compared to the circular scan path. As a result, four-sequence hexagonal scan pattern is proposed as the optimized perimeter scan path to produce bowl-shaped product.

Investigation of Hexagonal Ferrite Film Growth Techniques for Millimeter-Wave Systems Applications.

DTIC Science & Technology

1987-03-15

hexaferrite LPE layer on CoGa 204 substrate. Some areas of the film exhibit a terraced structure .................................... 32 Figure 17 (a) Layer...49 G), which is the standard substrate for yttrium iron garnet epitaxial film growth. The dielectric constant is slightly larger than values for...Details are given ’.- in Appendices III a:d IV. 4.1 INTIODUCTION In LPE , a small lattice mismatch between film and substrate is .r..r ial tc gro.w good

Quenching of giant hysteresis effects in La(1-z)Y(z)Hx switchable mirrors

PubMed

van Gogh AT; Nagengast; Kooij; Koeman; Griessen

2000-09-04

The giant intrinsic hysteresis as a function of hydrogen concentration x in the optical and electrical properties of the archetypal switchable mirror YHx is eliminated by alloying Y with the chemically similar La. The La(1-z)Y(z)Hx films with z/=0.86 is the large uniaxial lattice expansion that accompanies their fcc to hexagonal phase transition in combination with lateral clamping.

Effect of Pd substitution for Ni on magnetism in UNiAl

NASA Astrophysics Data System (ADS)

Dremov, R. V.; Andreev, A. V.; Šebek, J.; Mushnikov, N. V.; Goto, T.; Havela, L.; Sechovský, V.; Shiokawa, Y.; Homma, Y.

1999-01-01

Itinerant 5f-electron antiferromagnet UNiAl ( TN=19.3 K) undergoes a metamagnetic transition in fields ( Bc≈11 T) applied along the c-axis of the hexagonal ZrNiAl-type structure. The same structure is preserved in the UNi 1- xPd xAl solid solutions x⩽0.4 characterized by isotropic lattice expansion with increasing x. The gradual increase of Bc and TN due to the Pd doping can be tentatively attributed to enhancement of antiferromagnetic exchange interactions.

Real-Space Formation and Dissipation Dynamics of Hexagonal Reconstruction on Au(100) in Aqueous Media as Explored by Potentiodynamic Scanning Tunneling Microscopy

DTIC Science & Technology

1993-04-01

the clusters appear to form monoatomic layers on the (i x 1) substrate. This assertion, derived from the apparent z-corrugation in the STH images, is...top-layer lattice and thereby displacing one of the nearest-neighbor atoms. A related , although more concerted, atomic motion can also provide a viable...microscopic rate-limiting step(s) for this process are not necessarily related straightforwardly to the free- energy difference for the overall macroscopic

Modified screening interaction potential on dust lattice waves in dusty plasma ring

NASA Astrophysics Data System (ADS)

He, Kerong; Chen, Hui; Liu, Sanqiu

2017-05-01

In the present paper, the modified screening interaction potential was adopted to investigate the dust lattice waves in dusty ring. Firstly, the influence of parameter ε on the modified screening interaction potential was analyzed; and it was found that the parameter ε has a long-range effect on the pairwise interaction between the particles. Secondly, the dispersion relations of longitudinal and transverse waves are obtained, and the effect of long-range action parameter ε, dimensionless lattice parameter α and dimensionless shielding parameter \\tilde{κ } on the dust lattice waves propagation in dusty ring are studied. Some interesting phenomena, such as the coupling of longitudinal and transverse waves, and instabilities of transverse waves are found, which are in good agreement with some previous works. Finally, the transverse wave instabilities and the relevant critical lattice parameter αc are presented and discussed.

Electrical and magnetic properties of La0.67Ba0.33Mn1- x (Me) x O3 perovskite manganites: case of manganese substituted by trivalent (Me = Cr) and tetravalent (Me = Ti) elements

NASA Astrophysics Data System (ADS)

Oumezzine, Marwène; Peña, Octavio; Kallel, Sami; Kallel, Nabil; Guizouarn, Thierry; Gouttefangeas, Francis; Oumezzine, Mohamed

2014-03-01

The effects of non-magnetic Ti4+ substitution on the structural, electrical and magnetic properties of La0.67Ba0.33Mn1- x Ti x O3 (0≤ x≤0.1) are investigated and compared to those existing in La0.67Ba0.33Mn1- x Cr x O3 (magnetic Cr3+). The structural refinement by the Rietveld method revealed that Ti-doped samples crystallize in the cubic lattice with space group , while samples with Cr crystallize in the hexagonal setting of the rhombohedral space group for identical contents of dopant. The most relevant structural features are an increase of the lattice parameters, of the cell volume and of the inter-ionic distances with increasing Ti doping level. Both series of samples show a decrease of the paramagnetic-ferromagnetic transition temperature when the amount of chromium or titanium increases. Transport measurements show that when increasing the metal doping, the resistivity increases whereas the metallic behavior of the parent compound La0.67Ba0.33MnO3 is destroyed. For a substitution higher than 5 at.% of Ti and 10 at.% of Cr, the samples exhibit a semiconducting behavior in the whole range of temperature, for which the electronic transport can be explained by variable range hopping and/or small polaron hopping models.

Stress-controlled thermoelectric module for energy harvesting and its application for the significant enhancement of the power factor of Bi2Te3-based thermoelectrics

NASA Astrophysics Data System (ADS)

Korobeinikov, Igor V.; Morozova, Natalia V.; Lukyanova, Lidia N.; Usov, Oleg A.; Kulbachinskii, Vladimir A.; Shchennikov, Vladimir V.; Ovsyannikov, Sergey V.

2018-01-01

We propose a model of a thermoelectric module in which the performance parameters can be controlled by applied tuneable stress. This model includes a miniature high-pressure anvil-type cell and a specially designed thermoelectric module that is compressed between two opposite anvils. High thermally conductive high-pressure anvils that can be made, for instance, of sintered technical diamonds with enhanced thermal conductivity, would enable efficient heat absorption or rejection from a thermoelectric module. Using a high-pressure cell as a prototype of a stress-controlled thermoelectric converter, we investigated the effect of applied high pressure on the power factors of several single-crystalline thermoelectrics, including binary p-type Bi2Te3, and multi-component (Bi,Sb)2Te3 and Bi2(Te,Se,S)3 solid solutions. We found that a moderate applied pressure of a few GPa significantly enhances the power factors of some of these thermoelectrics. Thus, they might be more efficiently utilized in stress-controlled thermoelectric modules. In the example of one of these thermoelectrics crystallizing in the same rhombohedral structure, we examined the crystal lattice stability under moderate high pressures. We uncovered an abnormal compression of the rhombohedral lattice of (Bi0.25,Sb0.75)2Te3 along the c-axis in a hexagonal unit cell, and detected two phase transitions to the C2/m and C2/c monoclinic structures above 9.5 and 18 GPa, respectively.

Topologically protected edge states for out-of-plane and in-plane bulk elastic waves.

PubMed

Huo, Shao-Yong; Chen, Jiu-Jiu; Huang, Hong-Bo

2018-04-11

Topological phononic insulators (TPnIs) show promise for application in the manipulation of acoustic waves for the design of low-loss transmission and perfectly integrated communication devices. Since solid phononic crystals exist as a transverse polarization mode and a mixed longitudinal-transverse polarization mode, the realization of topological edge states for both out-of-plane and in-plane bulk elastic waves is desirable to enhance the controllability of the edge waves in solid systems. In this paper, a two-dimensional (2D) solid/solid hexagonal-latticed phononic system that simultaneously supports the topologically protected edge states for out-of-plane and in-plane bulk elastic waves is investigated. Firstly, two pairs of two-fold Dirac cones, respectively corresponding to the out-of-plane and in-plane waves, are obtained at the same frequency by tuning the crystal parameters. Then, a strategy of zone folding is invoked to form double Dirac cones. By shrinking and expanding the steel scatterer, the lattice symmetry is broken, and band inversions induced, giving rise to an intriguing topological phase transition. Finally, the topologically protected edge states for both out-of-plane and in-plane bulk elastic waves, which can be simultaneously located at the frequency range from 1.223 to 1.251 MHz, are numerically observed. Robust pseudospin-dependent elastic edge wave propagation along arbitrary paths is further demonstrated. Our results will significantly broaden its practical application in the engineering field.

Topologically protected edge states for out-of-plane and in-plane bulk elastic waves

NASA Astrophysics Data System (ADS)

Huo, Shao-Yong; Chen, Jiu-Jiu; Huang, Hong-Bo

2018-04-01

Topological phononic insulators (TPnIs) show promise for application in the manipulation of acoustic waves for the design of low-loss transmission and perfectly integrated communication devices. Since solid phononic crystals exist as a transverse polarization mode and a mixed longitudinal-transverse polarization mode, the realization of topological edge states for both out-of-plane and in-plane bulk elastic waves is desirable to enhance the controllability of the edge waves in solid systems. In this paper, a two-dimensional (2D) solid/solid hexagonal-latticed phononic system that simultaneously supports the topologically protected edge states for out-of-plane and in-plane bulk elastic waves is investigated. Firstly, two pairs of two-fold Dirac cones, respectively corresponding to the out-of-plane and in-plane waves, are obtained at the same frequency by tuning the crystal parameters. Then, a strategy of zone folding is invoked to form double Dirac cones. By shrinking and expanding the steel scatterer, the lattice symmetry is broken, and band inversions induced, giving rise to an intriguing topological phase transition. Finally, the topologically protected edge states for both out-of-plane and in-plane bulk elastic waves, which can be simultaneously located at the frequency range from 1.223 to 1.251 MHz, are numerically observed. Robust pseudospin-dependent elastic edge wave propagation along arbitrary paths is further demonstrated. Our results will significantly broaden its practical application in the engineering field.

Micellar hexagonal phases in lyotropic liquid crystals

NASA Astrophysics Data System (ADS)

Amaral, L. Q.; Gulik, A.; Itri, R.; Mariani, P.

1992-09-01

The hexagonal cell parameter a of the system sodium dodecyl lauryl sulfate and water as a function of volume concentration cv in phase Hα shows the functional behavior expected for micelles of finite length: a~c-1/3v. The interpretation of x-ray data based on finite micelles leads to an alternative description of the hexagonal phase Hα: spherocylindrical micelles of constant radius with length that may grow along the range of the Hα phase. Results are compared with recent statistical-mechanical calculations for the isotropic I-Hα transition. The absence of diffraction in the direction perpendicular to the hexagonal plane is ascribed to polydispersity of micellar length, which also is a necessary condition for the occurrence of direct I-Hα transitions.

Characterization of Adaptation by Morphology in a Planar Biological Network of Plasmodial Slime Mold

NASA Astrophysics Data System (ADS)

Ito, Masateru; Okamoto, Riki; Takamatsu, Atsuko

2011-07-01

Growth processes of a planar biological network of plasmodium of a true slime mold, Physarum polycephalum, were analyzed quantitatively. The plasmodium forms a transportation network through which protoplasm conveys nutrients, oxygen, and cellular organelles similarly to blood in a mammalian vascular network. To analyze the network structure, vertices were defined at tube bifurcation points. Then edges were defined for the tubes connecting both end vertices. Morphological analysis was attempted along with conventional topological analysis, revealing that the growth process of the plasmodial network structure depends on environmental conditions. In an attractive condition, the network is a polygonal lattice with more than six edges per vertex at the early stage and the hexagonal lattice at a later stage. Through all growing stages, the tube structure was not highly developed but an unstructured protoplasmic thin sheet was dominantly formed. The network size is small. In contrast, in the repulsive condition, the network is a mixture of polygonal lattice and tree-graph. More specifically, the polygonal lattice has more than six edges per vertex in the early stage, then a tree-graph structure is added to the lattice network at a later stage. The thick tube structure was highly developed. The network size, in the meaning of Euclidean distance but not topological one, grows considerably. Finally, the biological meaning of the environment-dependent network structure in the plasmodium is discussed.

Structural analysis and characterization of synthesized ordered mesoporous silicate (MCM-41) using small angle X-rays scattering and complementary techniques

NASA Astrophysics Data System (ADS)

Akinlalu, Ademola V.

Mesoporous silicate have widespread potential applications, such as drug delivery, supports for catalysis, selective adsorption and host to guest molecules. Most important in the area of scientific research and industrial applications is their demand due to its extremely high surface areas (> 800m 2g-1) and larger pores with well defined structures. Mesoporous silicate (MCM-41) samples were prepared by hydrothermal method under various chemo-physical conditions and various experimental methods such as small angle X-rays scattering (SAXS), Nitrogen adsorption-desorption analysis at 77 K, Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) were employed to investigate the changes in the structural morphology and subtle lattice parameter changes. With regards to the subtle changes in the structural characteristics of the synthesized mesoporous silicate, we seek to understand the electron density function changes as the synthesis parameter are varied from low molar concentration of ATAB/Si to higher concentration, the system becoming more acidity due to increase in the hydrolysis time of pH regulator as a result of increased production of ethanol and acetic acid and the changes due to extended reaction time. This Ph.D. research tries to understand the influence of various parameters like surfactant-Si molar ratio, reaction time, and the hydrolysis of the pH regulator on the orderliness/disorderliness of the lattice order, lattice spacing and electron density function. The stages during synthesis are carefully selected to better understand where the greater influence on the overall structural morphology exist so as to be able to ne tune this parameter for any desired specification and application. The SAXS measurement were conducted on a HECUS S3-Micro X-ray system at Rensselaer Polytechnic Institute, Troy, NY. while the data evaluation and visualization were carried in 3DView 4.2 and EasySWAXS software. The electron density functions were generated with a proprietary software called edens. In this dissertation, the following observations have been revealed resulting from SAXS measurement. 1. As one increases the hydrolysis duration of ethyl acetate, a gradual collapse of the lattice spacing of the mesoporous silcate MCM-41 is observed. We found from SAXS that there is a slight right shift of the spectra toward the higher q-values indicating that we are gradually losing orderliness in the lattice spacing and hexagonal structure of the mesoporous silica. Also, the intensity of the peak of second and third peaks are diminutive when compared to sample with shorter hydrolysis time. 2. A comparison of the SAXS spectra for the different molar concentration sample reveals that the 0:5M samples shows a deteriorating structural characteristics as compared to the 0:25 and 0:75M samples respectively and a clear decrease in the (100) reflection planes. Also noticed is the slight rightward shift in the overall spectrum prole. This observation suggest that further analysis is needed so as to better understand the result. 3. We establish that during MCM-41 synthesis, longer reaction time is needed to produce quality sample with well defined structurally characteristic for its intended application because according to spectrum for the sample with a longer reaction time (aging), a shift towards the lower q-values indicates that a sample with a larger lattice parameter and wall thickness but the intensities of its peak are diminishing when compared to the other of relatively shorter reaction time. Other complementary techniques were used to corroborated the result obtained from SAXS. Nitrogen adsorption-desorption analysis at 77K was used to generate the isotherms while B.E.T method was used in conjunction with the isotherms to obtained the very important surface area information. SEM provide a visual structural morphology of the samples and FTIR gave the fingerprint detail of the bonds and vibration types between particle present.

Spin-1 Dirac-Weyl fermions protected by bipartite symmetry

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

Lin, Zeren; School of Physics, Peking University, Beijing 100871; Liu, Zhirong, E-mail: LiuZhiRong@pku.edu.cn

2015-12-07

We propose that bipartite symmetry allows spin-1 Dirac-Weyl points, a generalization of the spin-1/2 Dirac points in graphene, to appear as topologically protected at the Fermi level. In this spirit, we provide methodology to construct spin-1 Dirac-Weyl points of this kind in a given 2D space group and get the classification of the known spin-1 systems in the literature. We also apply the workflow to predict two new systems, P3m1-9 and P31m-15, to possess spin-1 at K/K′ in the Brillouin zone of hexagonal lattice. Their stability under various strains is investigated and compared with that of T{sub 3}, an extensivelymore » studied model of ultracold atoms trapped in optical lattice with spin-1 also at K/K′.« less

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

Travesset, Alex

An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists withmore » the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed.« less

Magneto-elastic coupling across the first-order transition in the distorted kagome lattice antiferromagnet Dy3Ru4Al12

PubMed Central

Henriques, M.S.; Gorbunov, D.I.; Kriegner, D.; Vališka, M.; Andreev, A.V.; Matěj, Z.

2018-01-01

Structural changes through the first-order paramagnetic-antiferromagnetic phase transition of Dy3Ru4Al12 at 7 K have been studied by means of X-ray diffraction and thermal expansion measurements. The compound crystallizes in a hexagonal crystal structure of Gd3Ru4Al12 type (P63/mmc space group), and no structural phase transition has been found in the temperature interval between 2.5 and 300 K. Nevertheless, due to the spin-lattice coupling the crystal volume undergoes a small orthorhombic distortion of the order of 2×10-5 as the compound enters the antiferromagnetic state. We propose that the first-order phase transition is not driven by the structural changes but rather by the exchange interactions present in the system. PMID:29445250

Producing desired ice faces

PubMed Central

Shultz, Mary Jane; Brumberg, Alexandra; Bisson, Patrick J.; Shultz, Ryan

2015-01-01

The ability to prepare single-crystal faces has become central to developing and testing models for chemistry at interfaces, spectacularly demonstrated by heterogeneous catalysis and nanoscience. This ability has been hampered for hexagonal ice, Ih––a fundamental hydrogen-bonded surface––due to two characteristics of ice: ice does not readily cleave along a crystal lattice plane and properties of ice grown on a substrate can differ significantly from those of neat ice. This work describes laboratory-based methods both to determine the Ih crystal lattice orientation relative to a surface and to use that orientation to prepare any desired face. The work builds on previous results attaining nearly 100% yield of high-quality, single-crystal boules. With these methods, researchers can prepare authentic, single-crystal ice surfaces for numerous studies including uptake measurements, surface reactivity, and catalytic activity of this ubiquitous, fundamental solid. PMID:26512102

X-ray crystal structures of native HIV-1 capsid protein reveal conformational variability

DOE PAGES

Gres, Anna T.; Kirby, Karen A.; KewalRamani, Vineet N.; ...

2015-06-04

The detailed molecular interactions between native HIV-1 capsid protein (CA) hexamers that shield the viral genome and proteins have been elusive. In this paper, we report crystal structures describing interactions between CA monomers related by sixfold symmetry within hexamers (intrahexamer) and threefold and twofold symmetry between neighboring hexamers (interhexamer). The structures describe how CA builds hexagonal lattices, the foundation of mature capsids. Lattice structure depends on an adaptable hydration layer modulating interactions among CA molecules. Disruption of this layer alters interhexamer interfaces, highlighting an inherent structural variability. A CA-targeting antiviral affects capsid stability by binding across CA molecules and subtlymore » altering interhexamer interfaces remote to the ligand-binding site. Finally, inherent structural plasticity, hydration layer rearrangement, and effector binding affect capsid stability and have functional implications for the retroviral life cycle.« less

Preliminary design of a large tetrahedral truss/hexagonal heatshield panel aerobrake

NASA Technical Reports Server (NTRS)

Dorsey, John T.; Mikulas, Martin M., Jr.

1989-01-01

An aerobrake structural concept is introduced which consists of two primary components: (1) a lightweight erectable tetrahedral support truss; and (2) sandwich hexagonal heatshield panels which, when attached to the truss, form a continuous impermeable aerobraking surface. Generic finite element models and a general analysis procedure to design tetrahedral truss/hexagonal heatshield panel aerobrakes is developed, and values of the aerobrake design parameters which minimize mass and packaging volume for a 120-foot-diameter aerobrake are determined. Sensitivity of the aerobrake design to variations in design parameters is also assessed. The results show that a 120-foot-diameter aerobrake is viable using the concept presented (i.e., the aerobrake mass is less than or equal to 15 percent of the payload spacecraft mass). Minimizing the aerobrake mass (by increasing the number of rings in the support truss) however, leads to aerobrakes with the highest part count.

Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

PubMed Central

Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

2016-01-01

Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images. PMID:27188697

Enhanced room temperature multiferroic characteristics in hexagonal LuFe1-xNixO3 (x = 0 - 0.3) nanoparticles

NASA Astrophysics Data System (ADS)

Suresh, Pittala; Vijaya Laxmi, K.; Anil Kumar, P. S.

2018-02-01

Single phase polycrystalline LuFe1-xNixO3 (x = 0 - 0.3) (LFNO) nanoparticles are synthesized using the sol-gel method. X-ray diffraction measurements revealed that the crystal structure of Ni-doped samples is isomorphic to hexagonal LuFeO3 (LFO). The phase pure hexagonal P63cm symmetry exists for 0 ≤ x ≤ 0.3, and the secondary phases appear for x ≥ 0.4. Raman spectra show a shift in the mode frequency corresponding to the changes in Lu-O and Fe-O bond lengths with Ni doping. An enhancement in the magnetization is observed for LFNO throughout the temperature range (400-5 K) compared to LFO. The antiferromagnetic state of LFO becomes ferrimagnetic at low temperatures, and a net magnetization is observed at room temperature with Ni doping. As Ni concentration increases, a systematic increment in the ferroelectric polarization is observed. This enhancement in polarization is believed to be due to the distortion in FeO5 cage, while the improvement in magnetic properties is due to the induced magnetic interactions, caused by the Fe-Ni interactions on the triangular lattice with Ni doping in LuFeO3.

Tailoring of Perpendicular Magnetic Anisotropy in Dy13Fe87 Thin Films with Hexagonal Antidot Lattice Nanostructure

PubMed Central

Vega, Victor; Ibabe, Angel; Jaafar, Miriam; Asenjo, Agustina

2018-01-01

In this article, the magnetic properties of hexagonally ordered antidot arrays made of Dy13Fe87 alloy are studied and compared with corresponding ones of continuous thin films with the same compositions and thicknesses, varying between 20 nm and 50 nm. Both samples, the continuous thin films and antidot arrays, were prepared by high vacuum e-beam evaporation of the alloy on the top-surface of glass and hexagonally self-ordered nanoporous alumina templates, which serve as substrates, respectively. By using a highly sensitive magneto-optical Kerr effect (MOKE) and vibrating sample magnetometer (VSM) measurements an interesting phenomenon has been observed, consisting in the easy magnetization axis transfer from a purely in-plane (INP) magnetic anisotropy to out-of-plane (OOP) magnetization. For the 30 nm film thickness we have measured the volume hysteresis loops by VSM with the easy magnetization axis lying along the OOP direction. Using magnetic force microscopy measurements (MFM), there is strong evidence to suggest that the formation of magnetic domains with OOP magnetization occurs in this sample. This phenomenon can be of high interest for the development of novel magnetic and magneto-optic perpendicular recording patterned media based on template-assisted deposition techniques. PMID:29642476

His-Tag-Mediated Dimerization of Chemoreceptors Leads to Assembly of Functional Nanoarrays.

PubMed

Haglin, Elizabeth R; Yang, Wen; Briegel, Ariane; Thompson, Lynmarie K

2017-11-07

Transmembrane chemotaxis receptors are found in bacteria in extended hexagonal arrays stabilized by the membrane and by cytosolic binding partners, the kinase CheA and coupling protein CheW. Models of array architecture and assembly propose receptors cluster into trimers of dimers that associate with one CheA dimer and two CheW monomers to form the minimal "core unit" necessary for signal transduction. Reconstructing in vitro chemoreceptor ternary complexes that are homogeneous and functional and exhibit native architecture remains a challenge. Here we report that His-tag-mediated receptor dimerization with divalent metals is sufficient to drive assembly of nativelike functional arrays of a receptor cytoplasmic fragment. Our results indicate receptor dimerization initiates assembly and precedes formation of ternary complexes with partial kinase activity. Restoration of maximal kinase activity coincides with a shift to larger complexes, suggesting that kinase activity depends on interactions beyond the core unit. We hypothesize that achieving maximal activity requires building core units into hexagons and/or coalescing hexagons into the extended lattice. Overall, the minimally perturbing His-tag-mediated dimerization leads to assembly of chemoreceptor arrays with native architecture and thus serves as a powerful tool for studying the assembly and mechanism of this complex and other multiprotein complexes.

Tailoring of Perpendicular Magnetic Anisotropy in Dy13Fe87 Thin Films with Hexagonal Antidot Lattice Nanostructure.

PubMed

Salaheldeen, Mohamed; Vega, Victor; Ibabe, Angel; Jaafar, Miriam; Asenjo, Agustina; Fernandez, Agustin; Prida, Victor M

2018-04-08

In this article, the magnetic properties of hexagonally ordered antidot arrays made of Dy 13 Fe 87 alloy are studied and compared with corresponding ones of continuous thin films with the same compositions and thicknesses, varying between 20 nm and 50 nm. Both samples, the continuous thin films and antidot arrays, were prepared by high vacuum e-beam evaporation of the alloy on the top-surface of glass and hexagonally self-ordered nanoporous alumina templates, which serve as substrates, respectively. By using a highly sensitive magneto-optical Kerr effect (MOKE) and vibrating sample magnetometer (VSM) measurements an interesting phenomenon has been observed, consisting in the easy magnetization axis transfer from a purely in-plane (INP) magnetic anisotropy to out-of-plane (OOP) magnetization. For the 30 nm film thickness we have measured the volume hysteresis loops by VSM with the easy magnetization axis lying along the OOP direction. Using magnetic force microscopy measurements (MFM), there is strong evidence to suggest that the formation of magnetic domains with OOP magnetization occurs in this sample. This phenomenon can be of high interest for the development of novel magnetic and magneto-optic perpendicular recording patterned media based on template-assisted deposition techniques.

Optic phonons and anisotropic thermal conductivity in hexagonal Ge 2Sb 2Te 5

DOE PAGES

Mukhopadhyay, Saikat; Lindsay, Lucas R.; Singh, David

2016-11-16

The lattice thermal conductivity ($κ$) of hexagonal Ge 2Sb 2Tesub>5 (h-GST) is studied via direct first-principles calculations. We find significant intrinsic anisotropy of ( $κ$ a/$κ$ c~2) of $κ$ in bulk h-GST along different transport directions. The dominant contribution to$κ$ is from optic phonons, ~75%. This is extremely unusual as the acoustic phonon modes carry most of the heat in typical semiconductors and insulators with small unit cells. Very recently, Lee et. al. observed anisotropic in GST thin films and attributed this to thermal resistance of amorphous regions near grain boundaries. However, our results suggest an additional strong intrinsic anisotropymore » for the pure hexagonal phase. This derives from bonding anisotropy along different crystal directions, specifically from weak interlayer coupling, which gives anisotropic phonon dispersions. The phonon spectrum of h-GST has very dispersive optic branches with higher group velocities along the a-axis as compared to flat optic bands along the c-axis. The importance of optic mode contributions for the thermal conductivity in low-$κ$ h-GST is unusual, and development of fundamental physical understanding of these contributions may be critical to better understanding of thermal conduction in other complex layered materials.« less

Phase selective synthesis of quantum cutting nanophosphors and the observation of a spontaneous room temperature phase transition.

PubMed

Ghosh, Pushpal; Mudring, Anja-Verena

2016-04-21

Oxygen-free Eu(3+)-doped NaGdF4 nanocrystals with high quantum cutting efficiency are accessible at low temperatures (room temperature to 80 °C) using task-specific ionic liquids (ILs) as structure directing agents and only water as solvent. Selective tuning of the shape, morphology and, most importantly, the crystal phase of the host lattice is achieved by changing the alkyl side length, the H-bonding capabilities and the concentration of 1-alkyl-3-methylimidazolium bromide ILs, [C(n)mim]Br. When using [C2mim]Br, hexagonal NaGdF4 nanoparticles are obtained. In the case of methylimidazolium bromides with longer pendant alkyl chains such as butyl (C4), octyl (C8) or decyl (C10), extremely small nanoparticles of the cubic polymorph form, which then convert even at room temperature (RT) to the thermodynamically favored hexagonal modification. To the best of our knowledge, this kind of spontaneous phase transition is not yet reported. The hexagonal nanomaterial shows a substantial quantum cutting efficiency (154%) whilst in the cubic material, the effect is negligible (107%). The easy yet highly phase selective green synthesis of the materials promises large scale industrial application in environmentally benign energy efficient lighting.

Archaeal S-Layers: Overview and Current State of the Art.

PubMed

Rodrigues-Oliveira, Thiago; Belmok, Aline; Vasconcellos, Deborah; Schuster, Bernhard; Kyaw, Cynthia M

2017-01-01

In contrast to bacteria, all archaea possess cell walls lacking peptidoglycan and a number of different cell envelope components have also been described. A paracrystalline protein surface layer, commonly referred to as S-layer, is present in nearly all archaea described to date. S-layers are composed of only one or two proteins and form different lattice structures. In this review, we summarize current understanding of archaeal S-layer proteins, discussing topics such as structure, lattice type distribution among archaeal phyla and glycosylation. The hexagonal lattice type is dominant within the phylum Euryarchaeota, while in the Crenarchaeota this feature is mainly associated with specific orders. S-layers exclusive to the Crenarchaeota have also been described, which are composed of two proteins. Information regarding S-layers in the remaining archaeal phyla is limited, mainly due to organism description through only culture-independent methods. Despite the numerous applied studies using bacterial S-layers, few reports have employed archaea as a study model. As such, archaeal S-layers represent an area for exploration in both basic and applied research.

Archaeal S-Layers: Overview and Current State of the Art

PubMed Central

Rodrigues-Oliveira, Thiago; Belmok, Aline; Vasconcellos, Deborah; Schuster, Bernhard; Kyaw, Cynthia M.

2017-01-01

In contrast to bacteria, all archaea possess cell walls lacking peptidoglycan and a number of different cell envelope components have also been described. A paracrystalline protein surface layer, commonly referred to as S-layer, is present in nearly all archaea described to date. S-layers are composed of only one or two proteins and form different lattice structures. In this review, we summarize current understanding of archaeal S-layer proteins, discussing topics such as structure, lattice type distribution among archaeal phyla and glycosylation. The hexagonal lattice type is dominant within the phylum Euryarchaeota, while in the Crenarchaeota this feature is mainly associated with specific orders. S-layers exclusive to the Crenarchaeota have also been described, which are composed of two proteins. Information regarding S-layers in the remaining archaeal phyla is limited, mainly due to organism description through only culture-independent methods. Despite the numerous applied studies using bacterial S-layers, few reports have employed archaea as a study model. As such, archaeal S-layers represent an area for exploration in both basic and applied research. PMID:29312266

Realization of atomistic transitions with colloidal nanoparticles using an ultrafast laser

NASA Astrophysics Data System (ADS)

Akguc, Gursoy; Ilday, Serim; Ilday, Omer; Gulseren, Oguz; Makey, Ghaith; Yavuz, Koray

We report on realization of rapid atomistic transitions with colloidal nanoparticles in a setting that constitutes a dissipative far-from-equilibrium system subject to stochastic forces. Large colloidal crystals (comprising hundreds of particles) can be formed and transitions between solid-liquid-gas phases can be observed effortlessly and within seconds. Furthermore, this system allows us to form and dynamically arrest metastable phases such as glassy structures and to controllably transform a crystal pattern from square to hexagonal lattices and vice versa as well as to observe formation and propagation of crystal defects (i.e. line defects, point defects, planar defects). The mechanism largely relies on an interplay between convective forces induced by femtosecond pulses and strong Brownian motion; the former drags the colloids to form and reinforce the crystal and the latter is analogous to lattice vibrations, which makes it possible to observe phase transitions, defect formation and propagation and lattice transformation. This unique system can help us get insight into the mechanisms underlying various solid state phenomena that were previously studied under slowly evolving (within hours/days), near-equilibrium colloidal systems.

Structure and Stoichiometry of MgxZny in Hot-Dipped Zn-Mg-Al Coating Layer on Interstitial-Free Steel

NASA Astrophysics Data System (ADS)

Kim, Jaenam; Lee, Chongsoo; Jin, Youngsool

2018-03-01

Correlations of stoichiometry and phase structure of MgxZny in hot-dipped Zn-Mg-Al coating layer which were modified by additive element have been established on the bases of diffraction and phase transformation principles. X-ray diffraction (XRD) results showed that MgxZny in the Zn-Mg-Al coating layers consist of Mg2Zn11 and MgZn2. The additive elements had a significant effect on the phase fraction of Mg2Zn11 while the Mg/Al ratio had a negligible effect. Transmission electron microscope (TEM) assisted selected area electron diffraction (SAED) results of small areas MgxZny were indexed dominantly as MgZn2 which have different Mg/Zn stoichiometry between 0.10 and 0.18. It is assumed that the MgxZny have deviated stoichiometry of the phase structure with additive element. The deviated Mg2Zn11 phase structure was interpreted as base-centered orthorhombic by applying two theoretical validity: a structure factor rule explained why the base-centered orthorhombic Mg2Zn11 has less reciprocal lattice reflections in the SAED compared to hexagonal MgZn2, and a phase transformation model elucidated its reasonable lattice point sharing of the corresponding unit cell during hexagonal MgZn2 (a, b = 0.5252 nm, c = 0.8577 nm) transform to intermediate tetragonal and final base-centered orthorhombic Mg2Zn11 (a = 0.8575 nm, b = 0.8874 nm, c = 0.8771 nm) in the equilibrium state.

Microtubules as mechanical force sensors.

PubMed

Karafyllidis, Ioannis G; Lagoudas, Dimitris C

2007-03-01

Microtubules are polymers of tubulin subunits (dimers) arranged on a hexagonal lattice. Each tubulin dimer comprises two monomers, the alpha-tubulin and beta-tubulin, and can be found in two states. In the first state a mobile negative charge is located into the alpha-tubulin monomer and in the second into the beta-tubulin monomer. Each tubulin dimer is modeled as an electrical dipole coupled to its neighbors by electrostatic forces. The location of the mobile charge in each dimer depends on the location of the charges in the dimer's neighborhood. Mechanical forces that act on the microtubule affect the distances between the dimers and alter the electrostatic potential. Changes in this potential affect the mobile negative charge location in each dimer and the charge distribution in the microtubule. The net effect is that mechanical forces affect the charge distribution in microtubules. We propose to exploit this effect and use microtubules as mechanical force sensors. We model each dimer as a two-state quantum system and, following the quantum computation paradigm, we use discrete quantum random walk on the hexagonal microtubule lattice to determine the charge distribution. Different forces applied on the microtubule are modeled as different coin biases leading to different probability distributions of the quantum walker location, which are directly connected to different charge distributions. Simulation results show that there is a strong indication that microtubules can be used as mechanical force sensors and that they can also detect the force directions and magnitudes.

Structural and optical properties of magnetron sputtered MgxZn1-xO thin films

NASA Astrophysics Data System (ADS)

Kumar, Sanjeev; Gupte, Vinay; Sreenivas, K.

2006-04-01

MgxZn1-xO (MZO) thin films prepared by an rf magnetron sputtering technique are reported. The films were grown at room temperature and at relatively low rf power of 50 W. MZO thin films were found to possess preferred c-axis orientation and exhibited hexagonal wurtzite structure of ZnO up to a Mg concentration of 42 mol%. A small variation in the c-axis lattice parameter of around 0.3% was observed with increasing Mg composition, showing the complete solubility of Mg in ZnO. The band gap of the MZO films in the wurtzite phase varied linearly with the Mg concentration and a maximum band gap ~4.19 eV was achieved at x = 0.42. The refractive indices of the MgO films were found to decrease with increasing Mg content. The observed optical dispersion data are in agreement with the single oscillator model. A photoluminescence study revealed a blue shift in the near band edge emission peak with increasing Mg content in the MZO films. The results show the potential of MZO films in various opto-electronic applications.

Temperature-dependent infrared optical properties of 3C-, 4H- and 6H-SiC

NASA Astrophysics Data System (ADS)

Tong, Zhen; Liu, Linhua; Li, Liangsheng; Bao, Hua

2018-05-01

The temperature-dependent optical properties of cubic (3C) and hexagonal (4H and 6H) silicon carbide are investigated in the infrared range of 2-16 μm both by experimental measurements and numerical simulations. The temperature in experimental measurement is up to 593 K, while the numerical method can predict the optical properties at elevated temperatures. To investigate the temperature effect, the temperature-dependent damping parameter in the Lorentz model is calculated based on anharmonic lattice dynamics method, in which the harmonic and anharmonic interatomic force constants are determined from first-principles calculations. The infrared phonon modes of silicon carbide are determined from first-principles calculations. Based on first-principles calculations, the Lorentz model is parameterized without any experimental fitting data and the temperature effect is considered. In our investigations, we find that the increasing temperature induces a small reduction of the reflectivity in the range of 10-13 μm. More importantly, it also shows that our first-principles calculations can predict the infrared optical properties at high-temperature effectively which is not easy to be obtained through experimental measurements.

Structural and optical studies of hydrothermally synthesized MoS{sub 2} nanostructures

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

Chacko, Levna; Swetha, A. K.; Aneesh, P. M., E-mail: aneeshpm@cukerala.ac.in

2016-05-06

Transition-metal dichalcogenides like molybdenum disulphide have intrigued intensive interest as two-dimensional (2D) materials beyond extensively studied graphene due to their unique electronic and optical properties. Here we report the hydrothermal synthesis of MoS{sub 2} nanostructures without the addition of any surfactants. The structural and optical properties of the synthesized samples were characterized by various techniques, including X-ray diffraction (XRD), UV-Vis absorption, photoluminescence (PL), and Raman analysis. XRD and Raman spectroscopic studies confirm the formation of hexagonal phase and well ordered stacking of S-Mo-S layers. The increased lattice parameters of MoS{sub 2} samples are due to the stress or strain inducedmore » bending and folding of the layers. The synthesized MoS{sub 2} nanostructures shows a large optical absorption in 300-700 nm region and strong luminescence at 640 nm. In addition, the optical results demonstrates the quantum confinement in layered d-electron material MoS{sub 2} that can lead to engineer its various properties for electronic and optoelectronic applications.« less

Giant magnetostriction effect near onset of spin reorientation in MnBi

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

Choi, Y.; Ryan, P. J.; McGuire, Michael A.

In materials undergoing spontaneous symmetry breaking transitions, the emergence of multiple competing order parameters is pervasive. Employing in-field x-ray diffraction, we investigate the temperature and magnetic field dependence of the crystallographic structure of MnBi, elucidating the microscopic interplay between lattices and spin. The hexagonal phase of MnBi undergoes a spin reorientation transition (TSR), whereby the easy axis direction changes from the c axis to the basal plane. Across TSR, an abrupt symmetry change is accompanied by a clear sign change in the magnetostrictive coefficient, revealing that this transition corresponds to the onset of the spin reorientation. In the vicinity ofmore » TSR, a significantly larger in-plane magnetostrictive effect is observed, presenting the emergence of an intermediate phase that is highly susceptible to an applied magnetic field. X-ray linear dichroism shows that asymmetric Bi and Mn p orbitals do not play a role in the spin reorientation. Furthermore, this work suggests that the spin reorientation is caused by structural modification rather than changes in the local electronic configuration, providing a strategy for manipulating the magnetic anisotropy by external strain.« less

Synthesis and characterization of cadmium-calcium hydroxyapatite solid solutions

NASA Astrophysics Data System (ADS)

Zhao, Xin; Zhu, Yi-nian; Dai, Liu-qin

2014-06-01

A series of cadmium-calcium hydroxyapatite solid solutions was prepared by an aqueous precipitation method. By various means, the characterizations confirmed the formation of continuous solid solutions over all ranges of Cd/(Cd+Ca) atomic ratio. In the results, both lattice parameters a and c display slight deviations from Vegard's rule when the Cd/(Cd+Ca) atomic ratio is greater than 0.6. The particles change from smaller acicular to larger hexagonal columnar crystals as the Cd/(Cd+Ca) atomic ratio increases from 0-0.60 to 0.60-1.00. The area of the phosphate peak for symmetric P-O stretching decreases with the increase in Cd/(Cd+Ca) atomic ratio, and the peak disappears when the Cd/(Cd+Ca) atomic ratio is greater than 0.6; the two phosphate peaks of P-O stretching gradually merge together for the Cd/(Cd+Ca) atomic ratio near 0.60. These variations can be explained by a slight tendency of larger Cd ions to occupy M(2) sites and smaller Ca ions to prefer M(1) sites in the structure.

Giant magnetostriction effect near onset of spin reorientation in MnBi

DOE PAGES

Choi, Y.; Ryan, P. J.; McGuire, Michael A.; ...

2018-05-11

In materials undergoing spontaneous symmetry breaking transitions, the emergence of multiple competing order parameters is pervasive. Employing in-field x-ray diffraction, we investigate the temperature and magnetic field dependence of the crystallographic structure of MnBi, elucidating the microscopic interplay between lattices and spin. The hexagonal phase of MnBi undergoes a spin reorientation transition (TSR), whereby the easy axis direction changes from the c axis to the basal plane. Across TSR, an abrupt symmetry change is accompanied by a clear sign change in the magnetostrictive coefficient, revealing that this transition corresponds to the onset of the spin reorientation. In the vicinity ofmore » TSR, a significantly larger in-plane magnetostrictive effect is observed, presenting the emergence of an intermediate phase that is highly susceptible to an applied magnetic field. X-ray linear dichroism shows that asymmetric Bi and Mn p orbitals do not play a role in the spin reorientation. Furthermore, this work suggests that the spin reorientation is caused by structural modification rather than changes in the local electronic configuration, providing a strategy for manipulating the magnetic anisotropy by external strain.« less

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Chandra, Sharat; Valsakumar, M. C.

2015-08-01

Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, < {{h}2}> , shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration.

Ferromagnetic resonance in low interacting permalloy nanowire arrays

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

Raposo, V.; Zazo, M.; Flores, A. G.

2016-04-14

Dipolar interactions on magnetic nanowire arrays have been investigated by various techniques. One of the most powerful techniques is the ferromagnetic resonance spectroscopy, because the resonance field depends directly on the anisotropy field strength and its frequency dependence. In order to evaluate the influence of magnetostatic dipolar interactions among ferromagnetic nanowire arrays, several densely packed hexagonal arrays of NiFe nanowires have been prepared by electrochemical deposition filling self-ordered nanopores of alumina membranes with different pore sizes but keeping the same interpore distance. Nanowires’ diameter was changed from 90 to 160 nm, while the lattice parameter was fixed to 300 nm, which wasmore » achieved by carefully reducing the pore diameter by means of Atomic Layer Deposition of conformal Al{sub 2}O{sub 3} layers on the nanoporous alumina templates. Field and frequency dependence of ferromagnetic resonance have been studied in order to obtain the dispersion diagram which gives information about anisotropy, damping factor, and gyromagnetic ratio. The relationship between resonance frequency and magnetic field can be explained by the roles played by the shape anisotropy and dipolar interactions among the ferromagnetic nanowires.« less

Giant magnetostriction effect near onset of spin reorientation in MnBi

NASA Astrophysics Data System (ADS)

Choi, Y.; Ryan, P. J.; McGuire, M. A.; Sales, B. C.; Kim, J.-W.

2018-05-01

In materials undergoing spontaneous symmetry breaking transitions, the emergence of multiple competing order parameters is pervasive. Employing in-field x-ray diffraction, we investigate the temperature and magnetic field dependence of the crystallographic structure of MnBi, elucidating the microscopic interplay between lattices and spin. The hexagonal phase of MnBi undergoes a spin reorientation transition (TSR), whereby the easy axis direction changes from the c axis to the basal plane. Across TSR, an abrupt symmetry change is accompanied by a clear sign change in the magnetostrictive coefficient, revealing that this transition corresponds to the onset of the spin reorientation. In the vicinity of TSR, a significantly larger in-plane magnetostrictive effect is observed, presenting the emergence of an intermediate phase that is highly susceptible to an applied magnetic field. X-ray linear dichroism shows that asymmetric Bi and Mn p orbitals do not play a role in the spin reorientation. This work suggests that the spin reorientation is caused by structural modification rather than changes in the local electronic configuration, providing a strategy for manipulating the magnetic anisotropy by external strain.

Molecular dynamics study of the isotropic-nematic quench.

PubMed

Bradac, Z; Kralj, S; Zumer, S

2002-02-01

Effects of cylindrical and spherical confinement on the kinetics of the isotropic-nematic quench is studied numerically. The nematic liquid crystal structure was modeled by a modified induced-dipole--induced-dipole interaction. Molecules were allowed to wander around points of a hexagonal lattice. Brownian molecular dynamics was used in order to access macroscopic time scales. In the bulk we distinguish between the early, domain, and late stage regime. The early regime is characterized by the exponential growth of the nematic uniaxial order parameter. In the domain regime domains are clearly visible and the average nematic domain size xi(d) obeys the dynamical scaling law xi(d)-t(gamma). The late stage evolution is dominated by dynamics of individual defects. In a confined system the qualitative change of the scaling behavior appears when xi(d) becomes comparable to a typical linear dimension R of the confinement. In the confining regime (xi(d)>or=R) the scaling coefficient gamma depends on the details of the confinement and also the final equilibrium nematic structure. The domain growth is well described with the Kibble-Zurek mechanism.

Stress concentration in periodically rough Hertzian contact: Hertz to soft-flat-punch transition

PubMed Central

Raphaël, E.; Léger, L.; Restagno, F.; Poulard, C.

2016-01-01

We report on the elastic contact between a spherical lens and a patterned substrate, composed of a hexagonal lattice of cylindrical pillars. The stress field and the size of the contact area are obtained by means of numerical methods: a superposition method of discrete pressure elements and an iterative bisection-like method. For small indentations, a transition from a Hertzian to a soft-flat-punch behaviour is observed when the surface fraction of the substrate that is covered by the pillars is increased. In particular, we present a master curve defined by two dimensionless parameters, which allows one to predict the stress at the centre of the contact region in terms of the surface fraction occupied by pillars. The transition between the limiting contact regimes, Hertzian and soft-flat-punch, is well described by a rational function. Additionally, a simple model to describe the Boussinesq–Cerruti-like contact between the lens and a single elastic pillar, which takes into account the pillar geometry and the elastic properties of the two bodies, is presented. PMID:27713659

Effect of Sm content on energy product of rapidly quenched and oriented SmCo5 ribbons

NASA Astrophysics Data System (ADS)

Zhang, Wenyong; Li, Xingzhong; Valloppilly, Shah

2015-03-01

The Sm-content dependence of phase composition, anisotropy, and other magnetic properties of Sm1+ δ Co5 ( δ ≤ 0.12) ribbons melt spun at 10 m/s has been studied. The samples consist of hexagonal SmCo5 grains whose c axes are preferentially aligned along the long direction of the ribbon. The lattice parameter a and the cell volume ( V) increase with increasing Sm content δ, whereas c decreases. Sm addition appears to improve the degree of the preferred orientation of the c-axis and to increase the mean grain size, which weakens the effective intergranular exchange coupling. Therefore, the remanence ratio, coercivity, and squareness of the hysteresis loops are significantly enhanced. The remanence ratio of 0.91 and the maximum energy product of 21.2 MGOe, which is the highest value reported so far for Sm-Co ribbons, are achieved for δ = 0.06. High performance in combination with simple processing may facilitate high-temperature applications for anisotropic Sm1+ δ Co5 ribbons.

Synthesis and electrochemical properties of layered structure Li[Ni{sub 0.5}Co{sub 0.25}Mn{sub 0.25}]O{sub 2} cathode material

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

Prathibha, G.; Rosaiah, P.; Reddy, B. Purusottam

Lithium ion (Li-ion) batteries are currently the energy source of choice for cell phones, laptops, and other mobile electronic devices due to their balance of high energy density with high power density compared to other electrochemical energy carriers. In the present study, mixed hydroxide method is used to prepare Li[Ni{sub 0.5}Co{sub 0.25}Mn{sub 0.25}]O{sub 2} from the precursors and analyze qualitatively and studied the electrochemical properties. The XRD spectrum exhibited predominant (003) orientation at 2θ =18.39{sup o} corresponding to hexagonal layered structure of R3m symmetry with evaluated lattice parameters are a= 2.84 Å, c= 14.43 Å. Raman measurements were performed tomore » understand the microstructure and vibrational modes of the prepared sample. From the electrochemical (EC) studies an initial discharge capacity of about 140 mAhg{sup −1} with good cyclic stability was observed for the prepared sample in the potential range 0.0 −1.0V in aqueous medium.« less

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

PubMed

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.

Amplitude-dependent topological edge states in nonlinear phononic lattices

NASA Astrophysics Data System (ADS)

Pal, Raj Kumar; Vila, Javier; Leamy, Michael; Ruzzene, Massimo

2018-03-01

This work investigates the effect of nonlinearities on topologically protected edge states in one- and two-dimensional phononic lattices. We first show that localized modes arise at the interface between two spring-mass chains that are inverted copies of each other. Explicit expressions derived for the frequencies of the localized modes guide the study of the effect of cubic nonlinearities on the resonant characteristics of the interface, which are shown to be described by a Duffing-like equation. Nonlinearities produce amplitude-dependent frequency shifts, which in the case of a softening nonlinearity cause the localized mode to migrate to the bulk spectrum. The case of a hexagonal lattice implementing a phononic analog of a crystal exhibiting the quantum spin Hall effect is also investigated in the presence of weakly nonlinear cubic springs. An asymptotic analysis provides estimates of the amplitude dependence of the localized modes, while numerical simulations illustrate how the lattice response transitions from bulk-to-edge mode-dominated by varying the excitation amplitude. In contrast with the interface mode of the first example studies, this occurs both for hardening and softening springs. The results of this study provide a theoretical framework for the investigation of nonlinear effects that induce and control topologically protected wave modes through nonlinear interactions and amplitude tuning.

Topology for Dominance for Network of Multi-Agent System

NASA Astrophysics Data System (ADS)

Szeto, K. Y.

2007-05-01

The resource allocation problem in evolving two-dimensional point patterns is investigated for the existence of good strategies for the construction of initial configuration that leads to fast dominance of the pattern by one single species, which can be interpreted as market dominance by a company in the context of multi-agent systems in econophysics. For hexagonal lattice, certain special topological arrangements of the resource in two-dimensions, such as rings, lines and clusters have higher probability of dominance, compared to random pattern. For more complex networks, a systematic way to search for a stable and dominant strategy of resource allocation in the changing environment is found by means of genetic algorithm. Five typical features can be summarized by means of the distribution function for the local neighborhood of friends and enemies as well as the local clustering coefficients: (1) The winner has more triangles than the loser has. (2) The winner likes to form clusters as the winner tends to connect with other winner rather than with losers; while the loser tends to connect with winners rather than losers. (3) The distribution function of friends as well as enemies for the winner is broader than the corresponding distribution function for the loser. (4) The connectivity at which the peak of the distribution of friends for the winner occurs is larger than that of the loser; while the peak values for friends for winners is lower. (5) The connectivity at which the peak of the distribution of enemies for the winner occurs is smaller than that of the loser; while the peak values for enemies for winners is lower. These five features appear to be general, at least in the context of two-dimensional hexagonal lattices of various sizes, hierarchical lattice, Voronoi diagrams, as well as high-dimensional random networks. These general local topological properties of networks are relevant to strategists aiming at dominance in evolving patterns when the interaction between the agents is local.

Lattice parameters guide superconductivity in iron-arsenides

NASA Astrophysics Data System (ADS)

Konzen, Lance M. N.; Sefat, Athena S.

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides.

PubMed

Konzen, Lance M N; Sefat, Athena S

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped 'parent' materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which 'dopants' can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce 'in-plane' superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides

DOE PAGES

Konzen, Lance M. N.; Sefat, Athena S.

2017-01-12

The discovery of superconducting materials has led to their use in modern technological marvels, such as magnetic field sensors in MRI machines, powerful research magnets, and high-speed trains. Despite such applications, the uses of superconductors are not widespread due to high cooling costs. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), numerous studies have tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition uponmore » small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor of superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-based materials (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-based superconductors presented here, should guide synthesis of new materials and give clues for superconductivity.« less

Lattice matched semiconductor growth on crystalline metallic substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2013-11-05

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a metal or metal alloy substrate having a crystalline surface with a known lattice parameter (a). The methods further include growing a crystalline semiconductor alloy layer on the crystalline substrate surface by coincident site lattice matched epitaxy. The semiconductor layer may be grown without any buffer layer between the alloy and the crystalline surface of the substrate. The semiconductor alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter (a). The semiconductor alloy may further be prepared to have a selected band gap.

Room temperature quantum spin Hall insulators with a buckled square lattice.

PubMed

Luo, Wei; Xiang, Hongjun

2015-05-13

Two-dimensional (2D) topological insulators (TIs), also known as quantum spin Hall (QSH) insulators, are excellent candidates for coherent spin transport related applications because the edge states of 2D TIs are robust against nonmagnetic impurities since the only available backscattering channel is forbidden. Currently, most known 2D TIs are based on a hexagonal (specifically, honeycomb) lattice. Here, we propose that there exists the quantum spin Hall effect (QSHE) in a buckled square lattice. Through performing global structure optimization, we predict a new three-layer quasi-2D (Q2D) structure, which has the lowest energy among all structures with the thickness less than 6.0 Å for the BiF system. It is identified to be a Q2D TI with a large band gap (0.69 eV). The electronic states of the Q2D BiF system near the Fermi level are mainly contributed by the middle Bi square lattice, which are sandwiched by two inert BiF2 layers. This is beneficial since the interaction between a substrate and the Q2D material may not change the topological properties of the system, as we demonstrate in the case of the NaF substrate. Finally, we come up with a new tight-binding model for a two-orbital system with the buckled square lattice to explain the low-energy physics of the Q2D BiF material. Our study not only predicts a QSH insulator for realistic room temperature applications but also provides a new lattice system for engineering topological states such as quantum anomalous Hall effect.

Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap

DOE PAGES

Hsu, Chia -Hsiu; Huang, Zhi -Quan; Crisostomo, Christian P.; ...

2016-01-14

We predict planar Sb/Bi honeycomb to harbor a two-dimensional (2D) topological crystalline insulator (TCI) phase based on first-principles computations. Although buckled Sb and Bi honeycombs support 2D topological insulator (TI) phases, their structure becomes planar under tensile strain. The planar Sb/Bi honeycomb structure restores the mirror symmetry, and is shown to exhibit non-zero mirror Chern numbers, indicating that the system can host topologically protected edge states. Our computations show that the electronic spectrum of a planar Sb/Bi nanoribbon with armchair or zigzag edges contains two Dirac cones within the band gap and an even number of edge bands crossing themore » Fermi level. Lattice constant of the planar Sb honeycomb is found to nearly match that of hexagonal-BN. As a result, the Sb nanoribbon on hexagonal-BN exhibits gapped edge states, which we show to be tunable by an out-of the-plane electric field, providing controllable gating of edge state important for device applications.« less

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

NASA Astrophysics Data System (ADS)

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

2013-02-01

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

Temperature Dependence of Wavelength Selectable Zero-Phonon Emission from Single Defects in Hexagonal Boron Nitride.

PubMed

Jungwirth, Nicholas R; Calderon, Brian; Ji, Yanxin; Spencer, Michael G; Flatté, Michael E; Fuchs, Gregory D

2016-10-12

We investigate the distribution and temperature-dependent optical properties of sharp, zero-phonon emission from defect-based single photon sources in multilayer hexagonal boron nitride (h-BN) flakes. We observe sharp emission lines from optically active defects distributed across an energy range that exceeds 500 meV. Spectrally resolved photon-correlation measurements verify single photon emission, even when multiple emission lines are simultaneously excited within the same h-BN flake. We also present a detailed study of the temperature-dependent line width, spectral energy shift, and intensity for two different zero-phonon lines centered at 575 and 682 nm, which reveals a nearly identical temperature dependence despite a large difference in transition energy. Our temperature-dependent results are well described by a lattice vibration model that considers piezoelectric coupling to in-plane phonons. Finally, polarization spectroscopy measurements suggest that whereas the 575 nm emission line is directly excited by 532 nm excitation, the 682 nm line is excited indirectly.

Monte Carlo Study of the Diffusion of CO Molecules inside Anthraquinone Hexagons on Cu(111)

NASA Astrophysics Data System (ADS)

Kim, Kwangmoo; Einstein, T. L.; Wyrick, Jon; Bartels, Ludwig

2010-03-01

Using Monte Carlo calculations of the two-di-men-sion-al (2D) lattice gas model, we study the diffusion of CO molecules inside anthraquinone (AQ) hexagons on a Cu(111) plane. We use experimentally-derived CO-CO interactionsfootnotetextK.L. Wong, , L. Bartels, J. Chem.Phys.123, 201102 (2005) and the analytic expression for the long-range surface-state- mediated interactionsfootnotetextK. Berland, TLE, and P. Hyldgaard, Phys.Rev. B 80, 155431 (2009) to describe the CO-AQ interactions. We assume that the CO-CO interactions are not affected by the presence of AQ's and that the CO-AQ interactions can be controlled by varying the intra-surface-state (ISS) reflectance r and the ISS phase shift δ of the indirect-electronic adsorbate-pair interactions. Comparing our results with experimental observations, we find that not only pair but also surface-state-mediated trio interactionsfootnotetextP. Hyldgaard and T.L. Einstein, EPL 59, 265 (2002) are needed to understand the data.

A Lamellar Complex of Lecithin and Poly-l-Tyrosine

PubMed Central

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

1971-01-01

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

Controlling the Mesostructure Formation within the Shell of Novel Cubic/Hexagonal Phase Cetyltrimethylammonium Bromide-Poly(acrylamide-acrylic acid) Capsules for pH Stimulated Release.

PubMed

Tangso, Kristian J; Patel, Hetika; Lindberg, Seth; Hartley, Patrick G; Knott, Robert; Spicer, Patrick T; Boyd, Ben J

2015-11-11

The self-assembly of ordered structures in mixtures of oppositely charged surfactant and polymer systems has been exploited in various cleaning and pharmaceutical applications and continue to attract much interest since their discovery in the late twentieth century. The ability to control the electrostatic and hydrophobic interactions that dictate the formation of liquid crystalline phases in these systems is advantageous in manipulation of structure and rendering them responsive to external stimuli. Nanostructured capsules comprised of the cationic surfactant, cetyltrimethylammonium bromide (CTAB), and the diblock copolymer poly(acrylamide-acrylic acid) (PAAm-AA) were prepared to assess their potential as pH responsive nanomaterials. Crossed-polarizing light microscopy (CPLM) and small-angle X-ray scattering (SAXS) identified coexisting Pm3n cubic and hexagonal phases at the surfactant-polymer interface. The hydrophobic and electrostatic interactions between the oppositely charged components were studied by varying temperature and solution pH, respectively, and were found to influence the liquid crystalline nanostructure formed. The lattice parameter of the mesophases and the fraction of cubic phase in the system decreased upon heating. Acidic conditions resulted in the loss of the highly ordered structures due to protonation of the carboxylic acid group, and subsequent reduction of attractive forces previously present between the oppositely charged molecules. The rate of release of the model hydrophilic drug, Rhodamine B (RhB), from nanostructured macro-sized capsules significantly increased when the pH of the solution was adjusted from pH 7 to pH 2. This allowed for immediate release of the compound of interest "on demand", opening new options for structured materials with increased functionality over typical layer-by-layer capsules.

Effect of temperature on the electrical properties of Zn0.95M0.05O (M = Zn, Fe, Ni)

NASA Astrophysics Data System (ADS)

Sedky, A.; Mohamed, S. B.

2014-01-01

We report here the structural and electrical properties of Zn0.95M0.05O ceramic varistors, M = Zn, Ni and Fe. The samples were tested for phase purity and structural morphology by using X-Ray diffraction XRD and scanning electron microscope SEM techniques. The current-voltage characteristics J-E were obtained by dc electrical measurements in the temperature range of 300-500 K. Addition of doping did not influence the hexagonal wurtzite structure of ZnO ceramics. Furthermore, the lattice parameters ratio c/a for hexagonal distortion and the length of the bond parallel to the c axis, u were nearly unaffected. The average grain size was decreased from 1.57 μm for ZnO to 1.19 μm for Ni sample and to 1.22 μm for Fe sample. The breakdown field EB was decreased as the temperature increased, in the following order: Fe > Zn > Ni. The nonlinear region was clearly observed for all samples as the temperature increased up to 400 K and completely disappeared with further increase of temperature up to 500 K. The values of nonlinear coefficient, a were between 1.16 and 42 for all samples, in the following order: Fe > Zn > Ni. Moreover, the electrical conductivity s was gradually increased as the temperature increased up to 500 K, in the following order: Ni > Zn > Fe. On the other hand, the activation energies were 0.194 eV, 0.136 and 0.223 eV for all samples, in the following order: Fe, Zn and Ni. These results have been discussed in terms of valence states, magnetic moment and thermo-ionic emission, which were produced by the doping, and controlling the potential barrier of ZnO.

Structural characterization of layered Na0.5Co0.5Mn0.5O2 material as a promising cathode for sodium-ion batteries

NASA Astrophysics Data System (ADS)

Manikandan, Palanisamy; Heo, Seongwoo; Kim, Hyun Woo; Jeong, Hu Young; Lee, Eungje; Kim, Youngsik

2017-09-01

Layered Na0.5Co0.5Mn0.5O2 material is synthesized through a facile mixed hydroxy-carbonate route using (Co0.5Mn0.5)2(OH)2CO3 precursor and well characterized as a hexagonal layered structure under P63/mmc space group. The lattice parameters and unit cell volume (a = 2.8363 Å, c = 11.3152 Å and V = 78.83 Å3) are calculated by Rietveld refinement analysis. A flaky-bundle morphology is obtained to the layered Na0.5Co0.5Mn0.5O2 material with the hexagonal flake size ∼30 nm. Advanced transmission electron microscopic images are revealed the local structure of the layered Na0.5Co0.5Mn0.5O2 material with contrasting bright dots and faint dark dots corresponding to the Co/Mn and Na atoms. Two oxidation and reduction peaks are occurred in a cyclic voltammetric analysis corresponding to Co3+/Co4+ and Mn3+/Mn4+ redox processes. These reversible processes are attributed to the intercalation/de-intercalation of Na+ ions into the host structure of layered Na0.5Co0.5Mn0.5O2 material. Accordingly, the sodium cell is delivered the initial charge-discharge capacity 53/144 mAh g-1 at 0.5 C, which cycling studies are extended to rate capability test at 1 C, 3 C and 5C. Eventually, the Na-ion full-cell is yielded cathode charge-discharge capacity 55/52 mAh g-1 at 0.212 mA and exhibited as a high voltage cathode for Na-ion batteries.

Influence of Y doping concentration on the properties of nanostructured MxZn1-xO (M=Y) thin film deposited by nebulizer spray pyrolysis technique

NASA Astrophysics Data System (ADS)

Mariappan, R.; Ponnuswamy, V.; Chandra Bose, A.; Suresh, R.; Ragavendar, M.

2014-09-01

Yttrium doped Zinc Oxide (YxZn1-xO) thin films deposited at a substrate temperature 400 °C. The effect of substrate temperature on the structural, surface morphology, compositional, optical and electrical properties of YxZn1-xO thin films was studied. X-ray diffraction studies show that all films are polycrystalline in nature with hexagonal crystal structure having highly textured (002) plane parallel to the surface of the substrate. The structural parameters, such as lattice constants (a and c), crystallite size (D), dislocation density (δ), microstrain (σ) and texture coefficient were calculated for different yttrium doping concentrations (x). High resolution scanning electron microscopy measurements reveal that the surface morphology of the films change from platelet like grains to hexagonal structure with grain size increase due to the yttrium doping. Energy dispersive spectroscopy confirms the presence of Y, Zn and O elements in the films prepared. Optical studies showed that all samples have a strong optical transmittance higher than 70% in the visible range. A slight shift of the absorption edge towards the large wavelengths was observed as the Y doping concentration increased. This result shows that the band gap is slightly decreased from 3.10 to 2.05 eV with increase of the yttrium doping concentrations (up to 7.5%) and then slightly increased. Room temperature PL measurements were done and the band-to-band emission energies of films were determined and reported. The complex impedance of the 10%Y doped ZnO film shows two distinguished semicircles and the diameter of the arcs got decreased in diameter as the temperature increases from 70 to 175 °C.

Accelerated formation of cubic phases in phosphatidylethanolamine dispersions.

PubMed Central

Tenchov, B; Koynova, R; Rapp, G

1998-01-01

By means of x-ray diffraction we show that several sodium salts and the disaccharides sucrose and trehalose strongly accelerate the formation of cubic phases in phosphatidylethanolamine (PE) dispersions upon temperature cycling through the lamellar liquid crystalline-inverted hexagonal (Lalpha-HII) phase transition. Ethylene glycol does not have such an effect. The degree of acceleration increases with the solute concentration. Such an acceleration has been observed for dielaidoyl PE (DEPE), dihexadecyl PE, and dipalmitoyl PE. It was investigated in detail for DEPE dispersions. For DEPE (10 wt% of lipid) aqueous dispersions at 1 M solute concentration, 10-50 temperature cycles typically result in complete conversion of the Lalpha phase into cubic phase. Most efficient is temperature cycling executed by laser flash T-jumps. In that case the conversion completes within 10-15 cycles. However, the cubic phases produced by laser T-jumps are less ordered in comparison to the rather regular cubic structures produced by linear, uniform temperature cycling at 10 degrees C/min. Temperature cycles at scan rates of 1-3 degrees C/min also induce the rapid formation of cubic phases. All solutes used induce the formation of Im3m (Q229) cubic phase in 10 wt% DEPE dispersions. The initial Im3m phases appearing during the first temperature cycles have larger lattice parameters that relax to smaller values with continuation of the cycling after the disappearance of the Lalpha phase. A cooperative Im3m --> Pn3m transition takes place at approximately 85 degrees C and transforms the Im3m phase into a mixture of coexisting Pn3m (Q224) and Im3m phases. The Im3m/Pn3m lattice parameter ratio is 1. 28, as could be expected from a representation of the Im3m and Pn3m phases with the primitive and diamond infinite periodic minimal surfaces, respectively. At higher DEPE contents ( approximately 30 wt%), cubic phase formation is hindered after 20-30 temperature cycles. The conversion does not go through, but reaches a stage with coexisting Ia3d (Q230) and Lalpha phases. Upon heating, the Ia3d phase cooperatively transforms into a mixture of, presumably, Im3m and Pn3m phases at about the temperature of the Lalpha-HII transition. This transformation is readily reversible with the temperature. The lattice parameters of the DEPE cubic phases are temperature-insensitive in the Lalpha temperature range and decrease with the temperature in the range of the HII phase. PMID:9675186

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

DOE PAGES

Kelly, B.G.; Loether, A.; DiChiara, A. D.; ...

2017-04-20

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

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

Kelly, B.G.; Loether, A.; DiChiara, A. D.

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

Design and experimental observation of valley-Hall edge states in diatomic-graphene-like elastic waveguides

NASA Astrophysics Data System (ADS)

Zhu, Hongfei; Liu, Ting-Wei; Semperlotti, Fabio

2018-05-01

We report on the design and experimental validation of a two-dimensional phononic elastic waveguide exhibiting topological valley-Hall edge states. The lattice structure of the waveguide is inspired by diatomic graphene, and it is imprinted in an initially flat plate by means of geometric indentations. The indentations are distributed according to a hexagonal lattice structure which guarantees the existence of Dirac dispersion at the boundary of the Brillouin zone. Starting from this basic material, domain walls capable of supporting edge states can be obtained by contrasting waveguides having broken space-inversion symmetry (SIS) achieved by using local resonant elements. Our theoretical study shows that such material maps into the acoustic analog of the quantum valley-Hall effect, while numerical and experimental results confirm the existence of protected edge states traveling along the walls of topologically distinct domains.

Spontaneous formation and dynamics of half-skyrmions in a chiral liquid-crystal film

NASA Astrophysics Data System (ADS)

Nych, Andriy; Fukuda, Jun-Ichi; Ognysta, Uliana; Žumer, Slobodan; Muševič, Igor

2017-12-01

Skyrmions are coreless vortex-like excitations emerging in diverse condensed-matter systems, and real-time observation of their dynamics is still challenging. Here we report the first direct optical observation of the spontaneous formation of half-skyrmions. In a thin film of a chiral liquid crystal, depending on experimental conditions including film thickness, they form a hexagonal lattice whose lattice constant is a few hundred nanometres, or appear as isolated entities with topological defects compensating their charge. These half-skyrmions exhibit intriguing dynamical behaviour driven by thermal fluctuations. Numerical calculations of real-space images successfully corroborate the experimental observations despite the challenge because of the characteristic scale of the structures close to the optical resolution limit. A thin film of a chiral liquid crystal thus offers an intriguing platform that facilitates a direct investigation of the dynamics of topological excitations such as half-skyrmions and their manipulation with optical techniques.

Shaping highly regular glass architectures: A lesson from nature

PubMed Central

Schoeppler, Vanessa; Reich, Elke; Vacelet, Jean; Rosenthal, Martin; Pacureanu, Alexandra; Rack, Alexander; Zaslansky, Paul; Zolotoyabko, Emil; Zlotnikov, Igor

2017-01-01

Demospongiae is a class of marine sponges that mineralize skeletal elements, the glass spicules, made of amorphous silica. The spicules exhibit a diversity of highly regular three-dimensional branched morphologies that are a paradigm example of symmetry in biological systems. Current glass shaping technology requires treatment at high temperatures. In this context, the mechanism by which glass architectures are formed by living organisms remains a mystery. We uncover the principles of spicule morphogenesis. During spicule formation, the process of silica deposition is templated by an organic filament. It is composed of enzymatically active proteins arranged in a mesoscopic hexagonal crystal-like structure. In analogy to synthetic inorganic nanocrystals that show high spatial regularity, we demonstrate that the branching of the filament follows specific crystallographic directions of the protein lattice. In correlation with the symmetry of the lattice, filament branching determines the highly regular morphology of the spicules on the macroscale. PMID:29057327

Cu-doped Cd1- x Zn x S alloy: synthesis and structural investigations

NASA Astrophysics Data System (ADS)

Yadav, Indu; Ahlawat, Dharamvir Singh; Ahlawat, Rachna

2016-03-01

Copper doped Cd1- x Zn x S ( x ≤ 1) quantum dots have been synthesized using chemical co-precipitation method. Structural investigation of the synthesized nanomaterials has been carried out by powder XRD method. The XRD results have confirmed that as-prepared Cu-doped Cd1- x Zn x S quantum dots have hexagonal structure. The average nanocrystallite size was estimated in the range 2-12 nm using Debye-Scherrer formula. The lattice constants, lattice plane, d-spacing, unit cell volume, Lorentz factor and dislocation density were also calculated from XRD data. The change in particle size was observed with the change in Zn concentration. Furthermore, FTIR spectra of the prepared samples were observed for identification of COO- and O-H functional groups. The TEM study has also reported the same size range of nanoparticles. The increase in agglomeration has been observed with the increase in Zn concentration in the prepared samples.

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

Danial, Wan Hazman, E-mail: hazmandanial@gmail.com; Majid, Zaiton Abdul, E-mail: zaiton@kimia.fs.utm.my; Aziz, Madzlan

The present work reports the synthesis and characterization of graphene via electrochemical exfoliation of graphite rod using two-electrode system assisted by Sodium Dodecyl Sulphate (SDS) as a surfactant. The electrochemical process was carried out with sequence of intercalation of SDS onto the graphite anode followed by exfoliation of the SDS-intercalated graphite electrode when the anode was treated as cathode. The effect of intercalation potential from 5 V to 9 V and concentration of the SDS surfactant of 0.1 M and 0.01 M were investigated. UV-vis Spectroscopic analysis indicated an increase in the graphene production with higher intercalation potential. Transmission Electron Microscopy (TEM)more » analysis showed a well-ordered hexagonal lattice of graphene image and indicated an angle of 60° between two zigzag directions within the honeycomb crystal lattice. Raman spectroscopy analysis shows the graphitic information effects after the exfoliation process.« less

Chiral Asymmetric Structures in Aspartic Acid and Valine Crystals Assessed by Atomic Force Microscopy.

PubMed

Teschke, Omar; Soares, David Mendez

2016-03-29

Structures of crystallized deposits formed by the molecular self-assembly of aspartic acid and valine on silicon substrates were imaged by atomic force microscopy. Images of d- and l-aspartic acid crystal surfaces showing extended molecularly flat sheets or regions separated by single molecule thick steps are presented. Distinct orientation surfaces were imaged, which, combined with the single molecule step size, defines the geometry of the crystal. However, single molecule step growth also reveals the crystal chirality, i.e., growth orientations. The imaged ordered lattice of aspartic acid (asp) and valine (val) mostly revealed periodicities corresponding to bulk terminations, but a previously unreported molecular hexagonal lattice configuration was observed for both l-asp and l-val but not for d-asp or d-val. Atomic force microscopy can then be used to identify the different chiral forms of aspartic acid and valine crystals.

Theoretical study on electronic properties of MoS{sub 2} antidot lattices

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

Shao, Li; Chen, Guangde; Ye, Honggang, E-mail: hgye@mail.xjtu.edu.cn

2014-09-21

Motivated by the state of the art method for etching hexagonal array holes in molybdenum disulfide (MoS{sub 2}), the electronic properties of MoS{sub 2} antidot lattices (MoS{sub 2}ALs) with zigzag edge were studied with first-principles calculations. Monolayer MoS{sub 2}ALs are semiconducting and the band gaps converge to constant values as the supercell area increases, which can be attributed to the edge effect. Multilayer MoS{sub 2}ALs and chemical adsorbed MoS{sub 2}ALs by F atoms show metallic behavior, while the structure adsorbed with H atoms remains to be semiconducting with a tiny bandgap. Our results show that forming periodically repeating structures inmore » MoS{sub 2} can develop a promising technique for engineering nano materials and offer new opportunities for designing MoS{sub 2}-based nanoscale electronic devices and chemical sensors.« less

Transmission and reflection of strongly nonlinear solitary waves at granular interfaces.

PubMed

Tichler, A M; Gómez, L R; Upadhyaya, N; Campman, X; Nesterenko, V F; Vitelli, V

2013-07-26

The interaction of a solitary wave with an interface formed by two strongly nonlinear noncohesive granular lattices displays rich behavior, characterized by the breakdown of continuum equations of motion in the vicinity of the interface. By treating the solitary wave as a quasiparticle with an effective mass, we construct an intuitive (energy- and linear-momentum-conserving) discrete model to predict the amplitudes of the transmitted solitary waves generated when an incident solitary-wave front, parallel to the interface, moves from a denser to a lighter granular hexagonal lattice. Our findings are corroborated with simulations. We then successfully extend this model to oblique interfaces, where we find that the angle of refraction and reflection of a solitary wave follows, below a critical value, an analogue of Snell's law in which the solitary-wave speed replaces the speed of sound, which is zero in the sonic vacuum.

Transmission and Reflection of Strongly Nonlinear Solitary Waves at Granular Interfaces

NASA Astrophysics Data System (ADS)

Tichler, A. M.; Gómez, L. R.; Upadhyaya, N.; Campman, X.; Nesterenko, V. F.; Vitelli, V.

2013-07-01

The interaction of a solitary wave with an interface formed by two strongly nonlinear noncohesive granular lattices displays rich behavior, characterized by the breakdown of continuum equations of motion in the vicinity of the interface. By treating the solitary wave as a quasiparticle with an effective mass, we construct an intuitive (energy- and linear-momentum-conserving) discrete model to predict the amplitudes of the transmitted solitary waves generated when an incident solitary-wave front, parallel to the interface, moves from a denser to a lighter granular hexagonal lattice. Our findings are corroborated with simulations. We then successfully extend this model to oblique interfaces, where we find that the angle of refraction and reflection of a solitary wave follows, below a critical value, an analogue of Snell’s law in which the solitary-wave speed replaces the speed of sound, which is zero in the sonic vacuum.

Study of vibrational modes and specific heat of wurtzite phase of BN

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

Singh, Daljit, E-mail: daljit.jt@gmail.com; Sinha, M. M.

2016-05-06

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

Coupling Graphene Sheets with Iron Oxide Nanoparticles for Energy Storage and Microelectronics

DTIC Science & Technology

2015-08-13

of highly oriented pyrolytic graphite ( HOPG ) flake. Two electrode system containing platinum as counter electrode and HOPG as working electrode is... XRD ) patterns of the HOPG , exfoliated graphene, PyDop1-ɤ-Fe2O3 and PyDop1-ɤ-Fe2O3-graphene are given in Figure 1e. HOPG show a very sharp diffraction...atoms arranged in hexagonal pattern in honey comb crystal lattice, (c) TEM (d) HRTEM image of graphene- PyDop1-MNP hybrid, (e) XRD pattern of the HOPG

Experimental reconstruction of the Berry curvature in a topological Bloch band

NASA Astrophysics Data System (ADS)

Weitenberg, Christof; Flaeschner, Nick; Rem, Benno; Tarnowski, Matthias; Vogel, Dominik; Luehmann, Dirk-Soeren; Sengstock, Klaus

2016-05-01

Topological properties lie at the heart of many fascinating phenomena in solid state systems such as quantum Hall systems or Chern insulators. The topology can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Employing fermionic ultracold atoms in a hexagonal optical lattice, we engineer the Berry curvature of the Bloch bands using resonant driving and measure it with full momentum resolution. Our results pave the way to explore intriguing phases of matter with interactions in topological band structures.

Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

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

Specht, Eliot D; Ma, Jie; Delaire, Olivier A

2015-01-01

Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

Method and apparatus for enhancing vortex pinning by conformal crystal arrays

DOEpatents

Janko, Boldizsar; Reichhardt, Cynthia; Reichhardt, Charles; Ray, Dipanjan

2015-07-14

Disclosed is a method and apparatus for strongly enhancing vortex pinning by conformal crystal arrays. The conformal crystal array is constructed by a conformal transformation of a hexagonal lattice, producing a non-uniform structure with a gradient where the local six-fold coordination of the pinning sites is preserved, and with an arching effect. The conformal pinning arrays produce significantly enhanced vortex pinning over a much wider range of field than that found for other vortex pinning geometries with an equivalent number of vortex pinning sites, such as random, square, and triangular.

Structural and spectral properties of undoped and tungsten doped Zn3(PO4)2ZnO nanopowders

NASA Astrophysics Data System (ADS)

Satyavathi, K.; Subba Rao, M.; Nagabhaskararao, Y.; Cole, Sandhya

2018-01-01

Pure and tungsten doped Zn3(PO4)2ZnO nanopowders (NPs) are prepared using sol-gel method. It has the longest track record of used in dentistry. It is used for cementation of inlays, crowns and orthodontic appliances. The systematic investigations like X-ray Diffraction (XRD), Scanning electron microscope (SEM) with energy dispersive X-ray (EDX) spectroscope, Transmission electron microscope (TEM), Fourier transform infrared (FT-IR) spectroscopy, Optical absorption, Photoluminescence (PL) and Electron Paramagnetic Resonance (EPR) spectroscopic techniques are carried out for the prepared NPs. XRD pattern reveals that the prepared samples are in crystalline nature in which Zn3(PO4)2 corresponding to monoclinic phase and ZnO corresponding to hexagonal wurtzite phase, the average crystallite size of prepared nanopowders is in the range of 20-30 nm. The lattice strain, lattice cell parameters, unit cell volume and dislocation density of the prepared NPs are also calculated. The morphology of the prepared NPs is analyzed with SEM and TEM images. The distribution of Zn, P, O and W species in the prepared samples are identified by the chemical composition mapping through EDX. IR spectra of prepared samples exhibit the characteristic sharp absorption band peaks. The sharp absorption bands observed in the region 1200-900 cm-1 are due to complex stretching of characteristic PO43- groups. The absorption spectra exhibit a broad band around 696 nm is recognized due to 2B2g → 2B1g (dxy → dx2- y2) transition of tungsten ions. The PL spectra exhibit four emission peaks in the visible region indicating the quantum-confinement-induced photoluminescence. The CIE chromaticity diagram suggests that the prepared NPs have good color purity. The EPR spectra indicate that the W5+ ions occupy octahedral site symmetry in the host lattice.

Lattice parameters and structural phase transition of lanthanum titanate perovskite, La0.68(Ti0.95,Al0.05)O3.

PubMed

Ali, Roushown; Yashima, Masatomo

2003-05-01

Lattice parameters and the structural phase transition of La(0.68)(Ti(0.95),Al(0.05))O(3) have been investigated in situ in the temperature range 301-689 K by the synchrotron radiation powder diffraction (SR-PD) technique. High-angular-resolution SR-PD is confirmed to be a powerful technique for determining precise lattice parameters around a phase-transition temperature. The title compound exhibits a reversible phase transition between orthorhombic and tetragonal phases at 622.3 +/- 0.6 K. The following results were obtained: (i) the lattice parameters increased continuously with temperature, while the b/a ratio decreased continuously with temperature and became unity at the orthorhombic-tetragonal transition point; (ii) no hysteresis was observed between the lattice-parameter values measured on heating and on cooling. Results (i) and (ii) indicate that the orthorhombic-tetragonal phase transition is continuous and reversible. The b/a ratio is found to exhibit a more continuous temperature evolution than does the order parameter for a typical second-order phase transition based on Landau theory.

Clusters in irregular areas and lattices.

PubMed

Wieczorek, William F; Delmerico, Alan M; Rogerson, Peter A; Wong, David W S

2012-01-01

Geographic areas of different sizes and shapes of polygons that represent counts or rate data are often encountered in social, economic, health, and other information. Often political or census boundaries are used to define these areas because the information is available only for those geographies. Therefore, these types of boundaries are frequently used to define neighborhoods in spatial analyses using geographic information systems and related approaches such as multilevel models. When point data can be geocoded, it is possible to examine the impact of polygon shape on spatial statistical properties, such as clustering. We utilized point data (alcohol outlets) to examine the issue of polygon shape and size on visualization and statistical properties. The point data were allocated to regular lattices (hexagons and squares) and census areas for zip-code tabulation areas and tracts. The number of units in the lattices was set to be similar to the number of tract and zip-code areas. A spatial clustering statistic and visualization were used to assess the impact of polygon shape for zip- and tract-sized units. Results showed substantial similarities and notable differences across shape and size. The specific circumstances of a spatial analysis that aggregates points to polygons will determine the size and shape of the areal units to be used. The irregular polygons of census units may reflect underlying characteristics that could be missed by large regular lattices. Future research to examine the potential for using a combination of irregular polygons and regular lattices would be useful.

Nanostructure investigation of magnetic nanomaterial Ni{sub 0.5}Zn{sub 0.3}Cu{sub 0.2}Fe{sub 2}O{sub 4} synthesized by sol-gel method

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

Pransisco, Prengki, E-mail: prengkipransisco@gmail.com; Badan Lingkungan Hidup Derah Kabupaten Empat Lawang South of Sumatera; Shafie, Afza, E-mail: afza@petronas.com.my

2015-07-22

Magnetic nanomaterial Ni{sub 0.5}Zn{sub 0.3}Cu{sub 0.2}Fe{sub 2}O{sub 4} was successfully prepared by using sol-gel method. Heat treatment on material is always giving defect on properties of material. This paper investigates the effect of heat treatment on nanostructure of magnetic nanomaterial Ni{sub 0.5}Zn{sub 0.3}Cu{sub 0.2}Fe{sub 2}O{sub 4}. According to thermo gravimetric analysis (TGA) that after 600°C there is no more weight loss detected and it was decided as minimum calcination temperature. Intensity, crystallite size, structure, lattice parameter and d-spacing of the material were investigated by using X-ray diffraction (XRD). High resolution transmission electron microscope (HRTEM) was used to examine nanostructure, nanosize,more » shape and distribution particle of magnetic material Ni{sub 0.5}Zn{sub 0.3}Cu{sub 0.2}Fe{sub 2}O{sub 4} and variable pressure field emission scanning electron microscope (VP-FESEM) was used to investigate the surface morphology and topography of the material. The XRD result shows single-phase cubic spinel structure with average crystallite size in the range of 25.6-95.9 nm, the value of the intensity of the material was increased with increasing temperature, and followed by lattice parameter was increased with increasing calcination temperature, value of d-spacing was relatively decreased with accompanied increasing temperature. From HRTEM result the distribution of particles was tend to be agglomerates with particle size of 7.8-17.68 nm. VP-FESEM result shows that grain size of the material increases with increasing calcination temperature and the surface morphology shows that the material is in hexagonal shape and it was also proved by mapping result which showing the presence each of constituents inside the compound.« less

Superconductivity in the Penson-Kolb Model on a Triangular Lattice

NASA Astrophysics Data System (ADS)

Ptok, A.; Mierzejewski, M.

2008-07-01

We investigate properties of the two-dimensional Penson-Kolb model with repulsive pair hopping interaction. In the case of a bipartite square lattice this interaction may lead to the η-type pairing, when the phase of superconducting order parameter changes from one lattice site to the neighboring one. We show that this interaction may be responsible for the onset of superconductivity also for a triangular lattice. We discuss the spatial dependence of the superconducting order parameter and demonstrate that the total momentum of the paired electrons is determined by the lattice geometry.

Territorial organization of the lowland classic maya.

PubMed

Marcus, J

1973-06-01

Thus far I have discussed ancient Maya sociopolitical structure from the upper levels of the hierarchy downward. Let me now summarize their territorial organization from the bottom upward, starting at the hamlet level (Fig. 8). The smallest unit of settlement-one usually overlooked by archeological surveys in the lowland rain forest-was probably a cluster of thatched huts occupied by a group of related families; larger clusters may have been divided into four quadrants along the lines suggested by Coe (26). Because of the long fallow period (6 to 8 years) characteristic of slash-and-burn agriculture in the Petén, these small hamlets are presumed to have changed location over the years, although they probably shifted in a somewhat circular fashion around a tertiary ceremonial-civic center for whose maintenance they were partly responsible. These tertiary centers were spaced at fairly regular intervals around secondary ceremonial-civic centers with pyramids, carved monuments, and palace-like residences. In turn, the secondary centers occurred at such regular intervals as to form hexagonal patterns around primary centers, which were still larger, with acropolises, multiple ceremonial plazas, and greater numbers of monuments. In some cases, the distance between secondary centers was roughly twice the distance between secondary and tertiary centers, creating a lattice of nested hexagonal cells. This pattern, which conforms to a Western theoretical construct, was presumably caused by factors of service function, travel, and transport. The pattern was not recognized by the Maya at all. They simply recognized that a whole series of smaller centers were dependent on a primary center and therefore mentioned its emblem glyph. Linking the centers of the various hexagons were marriage alliances between members of royal dynasties, who had no kinship ties with the farmers in the hamlets. Out of the large number of primary centers available to them, the Maya selected four as regional capitals. True to their cosmology, the Maya regarded these capitals as associated with the four quadrants of their realm, regardless of their actual location. Each was the home city for a very important dynasty whose junior members probably ruled secondary centers. Since the hexagonal lattices were probably adjusted to variations in population density, each of the four quadrants of the Maya realm probably controlled a comparable number of persons. So strong was the cognized model that, despite the rise and fall of individual centers, there seem always to have been four capitals, each associated with a direction and, presumably, with a color. There is still a great deal to learn about the social, political, and territorial organization of the lowland Maya, and parts of the picture presented here need far more data for their confirmation. What seems likely is that the Maya had an overall quadripartite organization (rather than a core and buffer zone) and that within each quadrant there was at least a five-tiered administrative hierarchy of capital, secondary center, tertiary center, village, and hamlet. Perhaps most significant, there was no real conflict between the lattice-like network predicted by locational analysis and the cosmological four-part structure predicted by epigraphy and ethnology.

Microstructural characterization of a Zr-Ti-Ni-Mn-V-Cr based AB 2-type battery alloy

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

Shi, Zhan

1999-01-01

Transmission Electron Microscopy (TEM), combined with X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) was employed to investigate a proprietary and multicomponent AB 2 type Nickel-Metal Hydride (Ni-MH) battery alloy. This material was prepared by High Pressure Gas Atomization (HPGA) and examined in both the as-atomized and heat treated condition. TEM examination showed a heavily faulted dendritic growth structure in as-atomized powder. Selected Area Diffraction (SAD) showed that this region consisted of both a cubic C15 structure with lattice constant a=7.03 and a hexagonal C14 structure with lattice parameter a=4.97 Å, c=8.11 Å. The Orientation Relationship (OR) between the C14 and C15 structures was determined to be (111)[1more » $$\\bar{1}$$0] C15//(0001)[11$$\\bar{2}$$0] C14. An interdendritic phase possessing the C14 structure was also seen. There was also a very fine grain region consisting of the C14 structure. Upon heat treatment, the faulted structure became more defined and appeared as intercalation layers within the grains. Spherical particles rich in Zr and Ni appeared scattered at the grain boundaries instead of the C14 interdendritic phase. The polycrystalline region also changed to a mixture of C14 and C15 structures. These results as well as phase stability of the C15 and C14 structures based on a consideration of atomic size factor and the average electron concentration are discussed.« less

Thermodynamic States of the Mixed Spin 1/2 and Spin 1 Hexagonal Nanowire System Obtained from a Seven-Site Cluster Within an Improved Mean Field Approximation

NASA Astrophysics Data System (ADS)

Mendes, R. G. B.; Barreto, F. C. Sá; Santos, J. P.

2018-04-01

The mean field approximation results in the mixedspin 1/2 Ising model and spin 1 Blume-Capel model, in the hexagonal nanowire system, are obtained from the Bogoliubov inequality. The Gibbs free energy, magnetization, and critical frontiers are obtained. Besides the stable branches of the order parameters, we obtain the metastable and unstable parts of these curves and also find phase transitions of the metastable branches of the order parameters. The classification of the stable, metastable, and unstable states is made by comparing the free energy values of these states.

Hexagonal boron nitride and water interaction parameters

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

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

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 andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

Search for the elusive magnetic state of hexagonal iron: The antiferromagnetic Fe71Ru29 hcp alloy

NASA Astrophysics Data System (ADS)

Petrillo, C.; Postorino, P.; Orecchini, A.; Sacchetti, F.

2018-03-01

The magnetic states of iron and their dependence on crystal structure represent an important case study for the physics of magnetism and its role in fundamental and applied science, including geophysical sciences. hcp iron is the most elusive structure as it exists only at high pressure but, at the same time, it is expected to be stable up to very high temperature. Exploring the magnetic state of pure Fe at high pressure is difficult and no conclusive results have been obtained. Simple binary alloys where the hexagonal phase of Fe is stabilized, offer a more controllable alternative to investigate iron magnetism. We carried out a neutron diffraction experiment on hcp Fe71Ru29 disordered alloy as a function of temperature. Fe in the hexagonal lattice of this specific alloy results to be antiferromagnetically aligned with a rather complex structure and a small magnetic moment. The temperature dependence suggests a Néel temperature TN = 124 ± 10 K, a value consistent with the low magnetic moment of 1.04 ± 0.10 μB obtained from the diffraction data that also suggest a non-commensurate magnetic structure with magnetic moments probably aligned along the c axis. The present data provide evidence for magnetic ordering in hcp Fe and support the theoretical description of magnetism of pure Fe at high pressure.

Epitaxial hexagonal boron nitride on Ir(111): A work function template

NASA Astrophysics Data System (ADS)

Schulz, Fabian; Drost, Robert; Hämäläinen, Sampsa K.; Demonchaux, Thomas; Seitsonen, Ari P.; Liljeroth, Peter

2014-06-01

Hexagonal boron nitride (h-BN) is a prominent member in the growing family of two-dimensional materials with potential applications ranging from being an atomically smooth support for other two-dimensional materials to templating growth of molecular layers. We have studied the structure of monolayer h-BN grown by chemical vapor deposition on Ir(111) by low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS) experiments and state-of-the-art density functional theory (DFT) calculations. The lattice mismatch between the h-BN and Ir(111) surface results in the formation of a moiré superstructure with a periodicity of ˜29 Å and a corrugation of ˜0.4 Å. By measuring the field emission resonances above the h-BN layer, we find a modulation of the work function within the moiré unit cell of ˜0.5 eV. DFT simulations for a 13-on-12 h-BN/Ir(111) unit cell confirm our experimental findings and allow us to relate the change in the work function to the subtle changes in the interaction between boron and nitrogen atoms and the underlying substrate atoms within the moiré unit cell. Hexagonal boron nitride on Ir(111) combines weak topographic corrugation with a strong work function modulation over the moiré unit cell. This makes h-BN/Ir(111) a potential substrate for electronically modulated thin film and heterosandwich structures.

Correlation among far-infrared reflection modes, crystal structures and dielectric properties of Ba(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}–CaTiO{sub 3} ceramics

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

Shi, Feng, E-mail: sf751106@sina.com.cn; Sun, Haiqing; Liu, Hongquan

Highlights: • Crystal symmetry decreases with CT concentration from cubic to hexagonal structure. • Lattice constants as well as the ordered degree change with CT concentration. • Ordered structures turn from 1:1 to 1:2 ordering with change of crystal structures. • There is a correlation between FIR phonon modes and dielectric properties. • There is a correlation between FIR phonon modes and crystal structures. - Abstract: Ba(Zn{sub 1/3}Nb{sub 2/3})O{sub 3} (BZN)–CaTiO{sub 3} (CT) microwave dielectric ceramics were synthesized at 1395 °C for 4 h using conventional solid-state sintering technique with different CT contents. The ceramics were characterized by X-ray diffractionmore » (XRD) and far-infrared reflection (FIR) spectroscopy to evaluate correlations among crystal structures, dielectric properties, and infrared modes. XRD results showed that crystal symmetry decreased with increased CT concentration from cubic to hexagonal structure, and lattice constants and ordered degree changed accordingly. Ordered phases transformed from 1:1 to 1:2 ordered structure with crystal-structure change. FIR results demonstrated that two new IR active modes appeared at 300 cm{sup −1}, and another new mode appeared at 600 cm{sup −1} for the x ≥ 0.60 sample, which agreed with the change in crystal structures as confirmed by XRD results. Correlations between FIR modes and dielectric properties were established.« less

Synthesis and oxygen content dependent properties of hexagonal DyMnO[subscript 3+delta

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

Remsen, S.; Dabrowski, B.; Chmaissem, O.

2011-10-28

Oxygen deficient polycrystalline samples of hexagonal P6{sub 3}cm (space group No.185) DyMnO{sub 3+{delta}} ({delta} < 0) were synthesized in Ar by intentional decomposition of its perovskite phase obtained in air. The relative stability of these phases is in accord with our previous studies of the temperature and oxygen vacancy dependent tolerance factor. Thermogravimetric measurements have shown that hexagonal samples of DyMnO{sub 3+{delta}} (0 {le} {delta} {le} 0.4) exhibit unusually large excess oxygen content, which readily incorporates on heating near 300 C in various partial-pressures of oxygen atmospheres. Neutron and synchrotron diffraction data show the presence of two new structural phasesmore » at {delta} {approx} 0.25 (Hex{sub 2}) and {delta} {approx} 0.40 (Hex{sub 3}). Rietveld refinements of the Hex{sub 2} phase strongly suggest it is well modeled by the R3 space group (No.146). These phases were observed to transform back to P6{sub 3}cm above {approx} 350 C when material becomes stoichiometric in oxygen content ({delta} = 0). Chemical expansion of the crystal lattice corresponding to these large changes of oxygen was found to be 3.48 x 10{sup -2} mol{sup -1}. Thermal expansion of stoichiometric phases were determined to be 11.6 x 10{sup -6} and 2.1 x 10{sup -6} K{sup -1} for the P6{sub 3}cm and Hex{sub 2} phases, respectively. Our measurements also indicate that the oxygen non-stoichiometry of hexagonal RMnO{sub 3+{delta}} materials may have important influence on their multiferroic properties.« less

Development of epitaxial Al xSc 1-xN for artificially structured metal/semiconductor superlattice metamaterials

DOE PAGES

Sands, Timothy D.; Stach, Eric A.; Saha, Bivas; ...

2015-02-01

Epitaxial nitride rocksalt metal/semiconductor superlattices are emerging as a novel class of artificially structured materials that have generated significant interest in recent years for their potential application in plasmonic and thermoelectric devices. Though most nitride metals are rocksalt, nitride semiconductors in general have hexagonal crystal structure. We report rocksalt aluminum scandium nitride (Al,Sc)N alloys as the semiconducting component in epitaxial rocksalt metal/semiconductor superlattices. The Al xSc 1-xN alloys when deposited directly on MgO substrates are stabilized in a homogeneous rocksalt (single) phase when x < 0.51. Employing 20 nm TiN as a seed layer on MgO substrates, the homogeneity rangemore » for stabilizing the rocksalt phase has been extended to x < 0.82 for a 120 nm film. The rocksalt Al xSc 1-xN alloys show moderate direct bandgap bowing with a bowing parameter, B = 1.41 ± 0.19 eV. The direct bandgap of metastable rocksalt AlN is extrapolated to be 4.70 ± 0.20 eV. The tunable lattice parameter, bandgap, dielectric permittivity, and electronic properties of rocksalt Al xSc 1-xN alloys enable high quality epitaxial rocksalt metal/Al xSc 1-xN superlattices with a wide range of accessible metamaterials properties.« less

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

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

McCloy, John S.; Wolf, Walter; Wimmer, Erich

2013-01-09

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations < 0.6 at.% and hydrogen impurities of < 0.015 at.% have been measured and found to vary between -0.10% and +0.09% relative to the reference lattice parameter (5.4093 Å) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by Ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on Smore » sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n=1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather than as interstitial oxygen resulting in lattice expansion. It is concluded based on measurement and calculations that excess zinc atoms either at anti-sites (i.e. Zn atoms on S-sites) or possibly as interstitial Zn are responsible for the relative increase of the lattice parameter of commercially produced CVD ZnS.« less

Crack stability and branching at interfaces

NASA Astrophysics Data System (ADS)

Thomson, Robb

1995-11-01

The various events that occur at a crack on an interface are explored, and described in terms of a simple graphical construction called the crack stability diagram. For simple Griffith cleavage in a homogeneous material, the stability diagram is a sector of a circle in the space of stress intensity factors, KI/KII. The Griffith circle is limited in both positive and negative KII directions by nonblunting dislocation emission on the cleavage plane. For a branching plane inclined at an angle to the original cleavage plane, both cleavage and emission (which blunts the crack) can be described as a balance between an elastic driving force and a lattice resistance for the event. We use an analytic expression obtained by Cotterell and Rice for cleavage, and show that it is an excellent approximation, but show that the lattice resistance includes a cornering resistance, in addition to the standard surface energy in the final cleavage criterion. Our discussion of the lattaice resistance is derived from simulations in two-dimensional hexagonal lattices with UBER force laws with a variety of shapes. Both branching cleavage and blunting emission can be described in terms of a stability diagram in the space of the remote stress intensity factors, and the competition between events on the initial cleavage plane and those on the branching plane can be described by overlays of the two appropriate stability diagrams. The popular criterion that kII=0 on the branching plane is explored for lattices and found to fail significantly, because the lattice stabilizes cleavage by the anisotropy of the surface energy. Also, in the lattice, dislocation emission must must always be considered as an alternative competing event to branching.

Hexagonal Hollow Tube Based Energy Absorbing Crash Buffers for Roadside Fixed Objects

NASA Astrophysics Data System (ADS)

Uddin, M. S.; Amirah Shafie, Nurul; Zivkovic, Grad

2017-03-01

The purpose of this study was to investigate the deformation of the energy absorbing hexagonal hollow tubes in a lateral compression. The aim is to design cost effective and high energy-absorbing buffer systems, which are capable of controlling out-of-control vehicles in high-speed zones. A nonlinear quasi-static finite element analysis was applied to determine the deformation and energy absorption capacity. The main parameters in the design were diameter and wall thickness of the tubes. Experimental test simulating the lateral compressive loading on a single tube was performed. Results show that as the diameter and the thickness increase, the deformation strength increases. Hexagonal tube with diameter of 219 mm and thickness of 4 mm is shown to have the highest energy absorption capability. Compared to existing cylindrical and octagonal shapes, the hexagonal tubes show the highest energy absorption capacity. Hexagonal tubes therefore can be regarded as a potential candidate for buffer designs in high speed zones. In addition, they would be compact, cost effective and facilitate ease of installation.

Rapid and High-Efficiency Laser-Alloying Formation of ZnMgO Nanocrystals

PubMed Central

Liu, Peisheng; Wang, Hao; Chen, Jun; Li, Xiaoming; Zeng, Haibo

2016-01-01

Applications of ZnMgO nanocrystals (NCs), especially in photoelectric detectors, have significant limitations because of the unresolved phase separation in the synthesis process. Here, we propose a rapid and highly efficient ZnMgO NC alloying method based on pulsed laser ablation in liquid. The limit value of homogeneous magnesium (Mg) is pushed from 37% to 62%, and the optical band gap is increased to 3.7 eV with high doping efficiency (>100%). Further investigations on the lattice geometry of ZnMgO NCs indicate that all ZnMgO NCs are hexagonal wurtzite structures, and the (002) and (100) peaks shift to higher diffraction angles with the increase in Mg doping content. The calculated results of the lattice constants a and c slightly decrease based on Bragg’s law and lattice geometry equations. Furthermore, the relationship between annealing temperature and the limit value of homogeneous Mg is examined, and the results reveal that the latter decreases with the former because of the phase separation of MgO. A probable mechanism of zinc magnesium alloy is introduced to expound on the details of the laser-alloying process. PMID:27324296

On the synthesis, structural, optical and magnetic properties of nano-size Zn-MgO

NASA Astrophysics Data System (ADS)

Varshney, Dinesh; Dwivedi, Sonam

2015-09-01

Chemical co-precipitation method is employed to synthesize ZnO, MgO and Zn0.5Mg0.5O nanoparticles. X-ray diffraction (XRD) pattern infers that the sample of ZnO is in single-phase wurtzite structure (hexagonal phase, P63mc), MgO crystallizes in cubic Fd3m space group and Zn0.5Mg0.5O represents mixed nature of ZnO and MgO lattices. MgO nanocrystals band around 1078 cm-1 is ascribed to the TO-LO surface phonon modes in MgO lattice. In case of Zn0.5Mg0.5O lattice illustrating two bands at 436 and 1087 cm-1. FTIR spectra clearly show the broad band within 450-600 cm-1 is associated with the special vibration of magnesium oxide. FT-IR spectrum of Zn0.5Mg0.5O represents the combined bands of both ZnO-MgO oxides. Further the optical study obtained value of MgO (4.08 eV) is much lower than the corresponding bulk value (7.08 eV). All samples show diamagnetic nature at room temperature.

Synthesis of bismuth titanate (BTO) nanopowder and fabrication of microstrip rectangular patch antenna

NASA Astrophysics Data System (ADS)

Thiruramanathan, P.; Sharma, Sanjeev K.; Sankar, S.; Sankar Ganesh, R.; Marikani, A.; Kim, Deuk Young

2016-12-01

The bismuth titanate (Bi4Ti3O12) or BTO nanopowder was synthesized from the combustion method and fabricated a microstrip rectangular patch antenna (MPA). The crystal structure and lattice spacing of BTO were evaluated from XRD, TEM, and SAED analysis. The crystal structure of BTO (annealed at 900 °C) was observed to be the orthorhombic phase with fcc lattice. The microstructure of BTO nanoparticles was confirmed the spherical and hexagonal shapes, which were slightly agglomerated due to the lack of stabilizing surfactants. The presence of weak and wide bands in Raman spectrum quantified the mechanical compressions to the uniform directions of elongated lattice constants and tensions to the lattice constriction of crystalline bismuth titanate. To fabricate the MPA, pellets of BTO nanopowder were prepared by applying the uniaxial pressure in the dimension of 1.5 mm thickness and 8 mm diameter. These pellets were formed a densely packed structure close to the theoretical density. The coercivity and remanence polarization of BTO ceramics increased as the applied field increased. The inexpensive combustion synthesis method of BTO nanopowder showed the high dielectric constant (ɛ' = 450) and low dielectric loss (tan δ = 0.98), which has a potential implication of the cost-effectiveness in the field of miniaturized microelectronics. The synthesis and measurements of BTO ceramics are found to be suitable for wireless communication systems.

High-temperature crystallization of nanocrystals into three-dimensional superlattices.

PubMed

Wu, Liheng; Willis, Joshua J; McKay, Ian Salmon; Diroll, Benjamin T; Qin, Jian; Cargnello, Matteo; Tassone, Christopher J

2017-08-10

Crystallization of colloidal nanocrystals into superlattices represents a practical bottom-up process with which to create ordered metamaterials with emergent functionalities. With precise control over the size, shape and composition of individual nanocrystals, various single- and multi-component nanocrystal superlattices have been produced, the lattice structures and chemical compositions of which can be accurately engineered. Nanocrystal superlattices are typically prepared by carefully controlling the assembly process through solvent evaporation or destabilization or through DNA-guided crystallization. Slow solvent evaporation or cooling of nanocrystal solutions (over hours or days) is the key element for successful crystallization processes. Here we report the rapid growth (seconds) of micrometre-sized, face-centred-cubic, three-dimensional nanocrystal superlattices during colloidal synthesis at high temperatures (more than 230 degrees Celsius). Using in situ small-angle X-ray scattering, we observe continuous growth of individual nanocrystals within the lattices, which results in simultaneous lattice expansion and fine nanocrystal size control due to the superlattice templates. Thermodynamic models demonstrate that balanced attractive and repulsive interparticle interactions dictated by the ligand coverage on nanocrystal surfaces and nanocrystal core size are responsible for the crystallization process. The interparticle interactions can also be controlled to form different superlattice structures, such as hexagonal close-packed lattices. The rational assembly of various nanocrystal systems into novel materials is thus facilitated for both fundamental research and for practical applications in the fields of magnetics, electronics and catalysis.

High-temperature crystallization of nanocrystals into three-dimensional superlattices

NASA Astrophysics Data System (ADS)

Wu, Liheng; Willis, Joshua J.; McKay, Ian Salmon; Diroll, Benjamin T.; Qin, Jian; Cargnello, Matteo; Tassone, Christopher J.

2017-08-01

Crystallization of colloidal nanocrystals into superlattices represents a practical bottom-up process with which to create ordered metamaterials with emergent functionalities. With precise control over the size, shape and composition of individual nanocrystals, various single- and multi-component nanocrystal superlattices have been produced, the lattice structures and chemical compositions of which can be accurately engineered. Nanocrystal superlattices are typically prepared by carefully controlling the assembly process through solvent evaporation or destabilization or through DNA-guided crystallization. Slow solvent evaporation or cooling of nanocrystal solutions (over hours or days) is the key element for successful crystallization processes. Here we report the rapid growth (seconds) of micrometre-sized, face-centred-cubic, three-dimensional nanocrystal superlattices during colloidal synthesis at high temperatures (more than 230 degrees Celsius). Using in situ small-angle X-ray scattering, we observe continuous growth of individual nanocrystals within the lattices, which results in simultaneous lattice expansion and fine nanocrystal size control due to the superlattice templates. Thermodynamic models demonstrate that balanced attractive and repulsive interparticle interactions dictated by the ligand coverage on nanocrystal surfaces and nanocrystal core size are responsible for the crystallization process. The interparticle interactions can also be controlled to form different superlattice structures, such as hexagonal close-packed lattices. The rational assembly of various nanocrystal systems into novel materials is thus facilitated for both fundamental research and for practical applications in the fields of magnetics, electronics and catalysis.

Switching behavior and novel stable states of magnetic hexagonal nanorings

NASA Astrophysics Data System (ADS)

Yasir Rafique, M.; Pan, Liqing; Guo, Zhengang

2017-06-01

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.

Structural and Magnetic Properties Evolution of Co-Nd Substituted M-type Hexagonal Strontium Ferrites Synthesized by Ball-Milling-Assisted Ceramic Process

NASA Astrophysics Data System (ADS)

Chen, Wen; Wu, Wenwei; Zhou, Chong; Zhou, Shifang; Li, Miaoyu; Ning, Yu

2018-03-01

M-type hexagonal Sr1- x Co x Nd x Fe12- x O19 ( x = 0, 0.08, 0.16, and 0.24) has been synthesized by ball milling, followed by calcination in air. The calcined products have been characterized by x-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectra, and vibrating sample magnetometry. XRD and SEM analyses confirm the formation of M-type Sr hexaferrite with platelet-like morphology when Sr1- x Co x Nd x Fe12- x O19 ( x = 0, 0.08, 0.16, and 0.24) precursors are calcined at 950°C in air for 2.5 h. Lattice parameters " a" and " c" values of Sr1- x Co x Nd x Fe12- x O19 reflect a very small variation after doping of Nd3+ and Co2+ ions. Average crystallite size of Sr1- x Co x Nd x Fe12- x O19 sample, calcined at 1150°C, decreased obviously after doping of Co2+ and Nd3+ ions. This is because the bond energy of Nd3+-O2- is much larger than that of Sr2+-O2-. Magnetic characterization indicates that all the samples exhibit good magnetic properties. Substitution of Sr2+ and Fe3+ ions by Nd3+ and Co2+ ions can improve the specific saturation magnetizations and remanence of Sr1- x Co x Nd x Fe12- x O19. Sr0.84Co0.16Nd0.16Fe11.84O19, calcined at 1050°C, has the highest specific saturation magnetization value (74.75 ± 0.60 emu/g), remanence (45.15 ± 0.32 emu/g), and magnetic moment (14.34 ± 0.11 μ B); SrFe12O19, calcined at 1150°C, has the highest coercivity value (4037.01 ± 42.39 Oe). These magnetic parameters make this material a promising candidate for applications such as high-density magnetic recording and microwave absorbing materials.

Gallenene epitaxially grown on Si(1 1 1)

NASA Astrophysics Data System (ADS)

Tao, Min-Long; Tu, Yu-Bing; Sun, Kai; Wang, Ya-Li; Xie, Zheng-Bo; Liu, Lei; Shi, Ming-Xia; Wang, Jun-Zhong

2018-07-01

Gallenene, an analogue of graphene composed of gallium, is epitaxially grown on Si(1 1 1) surface and studied by low temperature scanning tunneling microscopy (LT-STM). The STM images display that the buffer layer has a superstructure with respect to the substrate lattice and the gallenene layer has a hexagonal honeycomb structure. The scanning tunneling spectra (STS) of the gallenene show that it behaves as a metallic layer. First-principles calculations give the proposed configuration. Our results provide a method to synthesize the gallenene and shed important light on the growth mechanism of it.

Lifetime of Bubble Rafts: Cooperativity and Avalanches

NASA Astrophysics Data System (ADS)

Ritacco, Hernán; Kiefer, Flavien; Langevin, Dominique

2007-06-01

We have studied the collapse of pseudo-bi-dimensional foams. These foams are made of uniformly sized soap bubbles packed in an hexagonal lattice sitting at the top of a liquid surface. The collapse process follows the sequence: (1) rupture of a first bubble, driven by thermal fluctuations and (2) a cascade of bursting bubbles. We present a simple numerical model which captures the main characteristics of the dynamics of foam collapse. We show that in a certain range of viscosities of the foaming solutions, the size distribution of the avalanches follows power laws as in self-organized criticality processes.

Lifetime of bubble rafts: cooperativity and avalanches.

PubMed

Ritacco, Hernán; Kiefer, Flavien; Langevin, Dominique

2007-06-15

We have studied the collapse of pseudo-bi-dimensional foams. These foams are made of uniformly sized soap bubbles packed in an hexagonal lattice sitting at the top of a liquid surface. The collapse process follows the sequence: (1) rupture of a first bubble, driven by thermal fluctuations and (2) a cascade of bursting bubbles. We present a simple numerical model which captures the main characteristics of the dynamics of foam collapse. We show that in a certain range of viscosities of the foaming solutions, the size distribution of the avalanches follows power laws as in self-organized criticality processes.

Experimental reconstruction of the Berry curvature in a Floquet Bloch band

NASA Astrophysics Data System (ADS)

Fläschner, N.; Rem, B. S.; Tarnowski, M.; Vogel, D.; Lühmann, D.-S.; Sengstock, K.; Weitenberg, C.

2016-05-01

Topological properties lie at the heart of many fascinating phenomena in solid-state systems such as quantum Hall systems or Chern insulators. The topology of the bands can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Using fermionic ultracold atoms in a hexagonal optical lattice, we engineered the Berry curvature of the Bloch bands using resonant driving and show a full momentum-resolved measurement of the ensuing Berry curvature. Our results pave the way to explore intriguing phases of matter with interactions in topological band structures.

The role of spin-orbit coupling in topologically protected interface states in Dirac materials

NASA Astrophysics Data System (ADS)

Abergel, D. S. L.; Edge, Jonathan M.; Balatsky, Alexander V.

2014-06-01

We highlight the fact that two-dimensional (2D) materials with Dirac-like low energy band structures and spin-orbit coupling (SOC) will produce linearly dispersing topologically protected Jackiw-Rebbi modes at interfaces where the Dirac mass changes sign. These modes may support persistent spin or valley currents parallel to the interface, and the exact arrangement of such topologically protected currents depends crucially on the details of the SOC in the material. As examples, we discuss buckled 2D hexagonal lattices such as silicene or germanene, and transition metal dichalcogenides such as Mo{{S}_{2}}.

Experimental vizualization of 2D photonic crystal equi-frequency contours

NASA Astrophysics Data System (ADS)

Senderakova, Dagmar; Drzik, Milan; Pisarcik, Matej

2017-12-01

Photonic crystals have been extensively studied for their unique optical properties that promise interesting novel devices. Our contribution is focused on a 2D photonic crystal structure formed by Al2O3 layer on silicon substrate, patterned with periodic hexagonal lattice of deep air holes. Azimuthal angle dependences of the specular light reflection were recorded photo-electrically at various angles of icidence and wavelengths. Data obtained were processed via mapping in reciprocal k-space. The method promises a possibility to visualize the equi-frequency contours and get more detailed information about the properties of the sample used.

A photonic crystal ring resonator formed by SOI nano-rods.

PubMed

Chiu, Wei-Yu; Huang, Tai-Wei; Wu, Yen-Hsiang; Chan, Yi-Jen; Hou, Chia-Hunag; Chien, Huang Ta; Chen, Chii-Chang

2007-11-12

The design, fabrication and measurement of a silicon-on-insulator (SOI) two-dimensional photonic crystal ring resonator are demonstrated in this study. The structure of the photonic crystal is comprised of silicon nano-rods arranged in a hexagonal lattice on an SOI wafer. The photonic crystal ring resonator allows for the simultaneous separation of light at wavelengths of 1.31 and 1.55mum. The device is fabricated by e-beam lithography. The measurement results confirm that a 1.31mum/1.55mum wavelength ring resonator filter with a nano-rod photonic crystal structure can be realized.

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

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

Verma, Kuldeep Chand, E-mail: kuldeep0309@yahoo.co.in; Kotnala, R.K., E-mail: rkkotnala@gmail.com

We reported long-range ferromagnetic interactions in La doped Zn{sub 0.95}Fe{sub 0.05}O nanoparticles that mediated through lattice defects or vacancies. Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La resultsmore » into ZnO nanoparticles than nanorods that found in pure ZnO and Zn{sub 0.95}Fe{sub 0.05}O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn{sub 0.95}Fe{sub 0.05}O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping into ZnO nanoparticles induce defects in terms of oxygen vacancy. • The La ions in Fe substituted ZnO formed nanoparticles than nanorods. • Antiferromagnetic interactions are observed at room temperature magnetic measurement. • Rietveld analysis evaluated structural deformation in the Wurtzite ZnO lattice.« less

Enhanced microwave absorption properties of CTAB assisted Pr-Cu substituted nanomaterial

NASA Astrophysics Data System (ADS)

Sadiq, Imran; Naseem, Shahzad; Riaz, Saira; Khan, Hasan M.; Ashiq, Muhammad Naeem; Hussain, S. Sajjad; Rana, Mazhar

2016-09-01

In this study, the rare earth Pr3+and divalent Cu2+ elements substituted Sr1-xPrxMn2Fe16-yCuyO27 (x=0, 0.02, 0.06, 0.1 and y=0, 0.1, 0.3, 0.5) W-type hexagonal ferrites were prepared by Sol-Gel method. TGA and DSC analysis of as prepared material was carried out to confirm the temperature at which required phase can be obtained. The XRD patterns exhibit the single phase for all the samples and the lattice parameters were changed with the additives. The absorption bands at wave number 636 and 554 cm-1 in FTIR spectrum indicate the stretching vibration of metal-oxygen ions which also ratifies the single phase for the prepared material. Microstructural analysis confirms the agglomeration of nanograins which leads to formation of platelet like structure which cause in the enhancement of the microwave absorption properties of material. The minimum reflection loss of -59.8 dB at 9.34 GHz frequency was observed makes the prepared material good candidate to be used in super high frequency application. The attenuation constant and reflectivity results are also in good agreement with minimum reflection losses results.

3D-Printed Broadband Dielectric Tube Terahertz Waveguide with Anti-Reflection Structure

NASA Astrophysics Data System (ADS)

Vogt, Dominik Walter; Leonhardt, Rainer

2016-11-01

We demonstrate broadband, low loss, and close-to-zero dispersion guidance of terahertz (THz) radiation in a dielectric tube with an anti-reflection structure (AR-tube waveguide) in the frequency range from 0.2 to 1.0 THz. The anti-reflection structure (ARS) consists of close-packed cones in a hexagonal lattice arranged on the outer surface of the tube cladding. The feature size of the ARS is in the order of the wavelength between 0.2 and 1.0 THz. The waveguides are fabricated with the versatile and cost efficient 3D-printing method. Terahertz time-domain spectroscopy (THz-TDS) measurements as well as 3D finite-difference time-domain simulations (FDTD) are performed to extensively characterize the AR-tube waveguides. Spectrograms, attenuation spectra, effective phase refractive indices, and the group-velocity dispersion parameters β 2 of the AR-tube waveguides are presented. Both the experimental and numerical results confirm the extended bandwidth and smaller group-velocity dispersion of the AR-tube waveguide compared to a low loss plain dielectric tube THz waveguide. The AR-tube waveguide prototypes show an attenuation spectrum close to the theoretical limit given by the infinite cladding tube waveguide.

Single crystal growth and characterization of kagomé-lattice shandites Co3Sn2-xInxS2

NASA Astrophysics Data System (ADS)

Kassem, Mohamed A.; Tabata, Yoshikazu; Waki, Takeshi; Nakamura, Hiroyuki

2015-09-01

Single crystals of the shandite-type half metallic ferromagnet Co3Sn2S2, and its In-substituted compounds, Co3Sn2-xInxS2 (0

Influence of nickel substitution on crystal structure and magnetic properties of strontium ferrite preparation via sol-gel auto-combustion route

NASA Astrophysics Data System (ADS)

Roohani, Ebrahim; Arabi, Hadi; Sarhaddi, Reza

2018-01-01

In this research, SrFe12-xNixO19 (x = 0 - 1) hexagonal ferrites were prepared by sol-gel auto-combustion method. Effect of Ni substitution on structural, morphological and magnetic properties of nanoparticles was investigated by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), Transmission electron microscopy (TEM) and vibrating sample magnetometer (VSM), respectively. The XRD results confirmed that all samples with x ≤ 0.5 have single phase M-type strontium ferrite structure, whereas for the SrFe12-xNixO19 samples with x > 0.5, the spinel NiFe2O4 phase has also appeared. The lattice parameters and crystallite sizes of the powders were concluded from the XRD data and Williamson-Hall method. Magnetic analyses showed that the coercivity of powders decreased from 5672 Oe to 639 Oe while the saturation magnetization increased from 74 emu/g to 81 emu/g with nickel substitution. The results of this study suggest that the strontium hexaferrites doped with Ni are suitable for applications in high density magnetic recording media as well as microwave devices because of their promising magnetic properties.

Symmetry-lowering lattice distortion at the spin reorientation in MnBi single crystals

DOE PAGES

McGuire, Michael A.; Cao, Huibo; Chakoumakos, Bryan C.; ...

2014-11-18

Here we report structural and physical properties determined by measurements on large single crystals of the anisotropic ferromagnet MnBi. The findings support the importance of magnetoelastic effects in this material. X-ray diffraction reveals a structural phase transition at the spin reorientation temperature T SR = 90 K. The distortion is driven by magneto-elastic coupling, and upon cooling transforms the structure from hexagonal to orthorhombic. Heat capacity measurements show a thermal anomaly at the crystallographic transition, which is suppressed rapidly by applied magnetic fields. Effects on the transport and anisotropic magnetic properties of the single crystals are also presented. Increasing anisotropymore » of the atomic displacement parameters for Bi with increasing temperature above T SR is revealed by neutron diffraction measurements. It is likely that this is directly related to the anisotropic thermal expansion in MnBi, which plays a key role in the spin reorientation and magnetocrystalline anisotropy. Finally, the identification of the true ground state crystal structure reported here may be important for future experimental and theoretical studies of this permanent magnet material, which have to date been performed and interpreted using only the high temperature structure.« less

Corneal endothelial cell density and morphology in Phramongkutklao Hospital

PubMed Central

Sopapornamorn, Narumon; Lekskul, Manapon; Panichkul, Suthee

2008-01-01

Objective To describe the corneal endothelial density and morphology in patients of Phramongkutklao Hospital and the relationship between endothelial cell parameters and other factors. Methods Four hundred and four eyes of 202 volunteers were included. Noncontact specular microscopy was performed after taking a history and testing the visual acuity, intraocular pressure measurement, Schirmer’s test and routine eye examination by slit lamp microscope. The studied parameters included mean endothelial cell density (MCD), coefficient of variation (CV), and percentage of hexagonality. Results The mean age of volunteers was 45.73 years; the range being 20 to 80 years old. Their MCD (SD), mean percentage of CV (SD) and mean (SD) percentage of hexagonality were 2623.49(325) cell/mm2, 39.43(8.23)% and 51.50(10.99)%, respectively. Statistically, MCD decreased significantly with age (p < 0.01). There was a significant difference in the percentage of CV between genders. There was no statistical significance between parameters and other factors. Conclusion The normative data of the corneal endothelium of Thai eyes indicated that, statistically, MCD decreased significantly with age. Previous studies have reported no difference in MCD, percentage of CV, and percentage of hexagonality between gender. Nevertheless, significantly different percentages of CV between genders were presented in this study. PMID:19668398

LATTICE/hor ellipsis/a beam transport program

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

Staples, J.

1987-06-01

LATTICE is a computer program that calculates the first order characteristics of synchrotrons and beam transport systems. The program uses matrix algebra to calculate the propagation of the betatron (Twiss) parameters along a beam line. The program draws on ideas from several older programs, notably Transport and Synch, adds many new ones and incorporates them into an interactive, user-friendly program. LATTICE will calculate the matched functions of a synchrotron lattice and display them in a number of ways, including a high resolution Tektronix graphics display. An optimizer is included to adjust selected element parameters so the beam meets a setmore » of constraints. LATTICE is a first order program, but the effect of sextupoles on the chromaticity of a synchrotron lattice is included, and the optimizer will set the sextupole strengths for zero chromaticity. The program will also calculate the characteristics of beam transport systems. In this mode, the beam parameters, defined at the start of the transport line, are propagated through to the end. LATTICE has two distinct modes: the lattice mode which finds the matched functions of a synchrotron, and the transport mode which propagates a predefined beam through a beam line. However, each mode can be used for either type of problem: the transport mode may be used to calculate an insertion for a synchrotron lattice, and the lattice mode may be used to calculate the characteristics of a long periodic beam transport system.« less

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

PubMed

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

2016-08-15

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

Influence of Sn-Mg co-substitution on the microstructural and magnetic characteristics of M-type SrCaLa hexagonal ferrites

NASA Astrophysics Data System (ADS)

Yang, Yujie; Wang, Fanhou; Huang, Duohui; Shao, Juxiang; Tang, Jin; Ur Rehman, Khalid Mehmood; Wu, Zhen

2018-04-01

Sn-Mg co-substituted M-type SrCaLa hexaferrites Sr0.5Ca0.2La0.3Fe12.0-2x(SnMg)xO19 (0.0 ≤ x ≤ 0.5) have been synthesized by ball milling and calcining. The results of X-ray diffraction show that a single magnetoplumbite phase is exhibited in all the samples and no impurity phase is observed in the structure. Lattice constants (c and a) increase with increasing Sn-Mg content (x) from 0.0 to 0.5. Platelet like structure exhibited by FE-SEM micrographs confirms the hexagonal structure of the synthesized samples. The saturation magnetization (Ms) first increases with increasing SnMg content (x) from 0.0 to 0.1, and then decreases when Sn-Mg content (x) ≥ 0.1. The remanent magnetization (Mr), Mr/Ms ratio, coercivity (Hc), magnetic anisotropy field (Ha) and first anisotropy constant (K1) decrease with increasing Sn-Mg content (x) from 0.0 to 0.5.

Average and local crystal structures of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles

DOE PAGES

Feygenson, Mikhail; Neuefeind, Joerg C.; Tyson, Trevor A.; ...

2015-11-06

We report the comprehensive study of the crystal structure of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles by means of neutron and synchrotron x-ray scattering. In our study we used four different types of (Ga 1–xZn x)(N 1–xO x) nanoparticles, with diameters of 10–27 nm and x = 0.075–0.51, which show the narrow energy-band gaps from 2.21 to 2.61 eV. The Rietveld analysis of the neutron diffraction data revealed that the average crystal structure is the hexagonal wurtzite (space group P6 3mc), in agreement with previous reports on similar bulk materials. The pair-distribution function (PDF) analysis of the samemore » data found that the local structure is more disordered than the average one. It is best described by the model with a lower symmetry space group P1, where atoms are quasirandomly distorted from their nominal positions in the hexagonal wurtzite lattice.« less

Perfect merohedral twinning combined with noncrystallographic symmetry potentially causes the failure of molecular replacement with low-homology search models for the flavin-dependent halogenase HalX from Xanthomonas campestris.

PubMed

Buss, Maren; Geerds, Christina; Patschkowski, Thomas; Niehaus, Karsten; Niemann, Hartmut H

2018-06-01

Flavin-dependent halogenases can be used as biocatalysts because they regioselectively halogenate their substrates under mild reaction conditions. New halogenases with novel substrate specificities will add to the toolbox of enzymes available to organic chemists. HalX, the product of the xcc-b100_4193 gene, is a putative flavin-dependent halogenase from Xanthomonas campestris. The enzyme was recombinantly expressed and crystallized in order to aid in identifying its hitherto unknown substrate. Native data collected to a resolution of 2.5 Å showed indications of merohedral twinning in a hexagonal lattice. Attempts to solve the phase problem by molecular replacement failed. Here, a detailed analysis of the suspected twinning is presented. It is most likely that the crystals are trigonal (point group 3) and exhibit perfect hemihedral twinning so that they appear to be hexagonal (point group 6). As there are several molecules in the asymmetric unit, noncrystallographic symmetry may complicate twinning analysis and structure determination.

Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe.

PubMed

Roychowdhury, Subhajit; Jana, Manoj K; Pan, Jaysree; Guin, Satya N; Sanyal, Dirtha; Waghmare, Umesh V; Biswas, Kanishka

2018-04-03

Crystalline solids with intrinsically low lattice thermal conductivity (κ L ) are crucial to realizing high-performance thermoelectric (TE) materials. Herein, we show an ultralow κ L of 0.35 Wm -1  K -1 in AgCuTe, which has a remarkable TE figure-of-merit, zT of 1.6 at 670 K when alloyed with 10 mol % Se. First-principles DFT calculation reveals several soft phonon modes in its room-temperature hexagonal phase, which are also evident from low-temperature heat-capacity measurement. These phonon modes, dominated by Ag vibrations, soften further with temperature giving a dynamic cation disorder and driving the superionic transition. Intrinsic factors cause an ultralow κ L in the room-temperature hexagonal phase, while the dynamic disorder of Ag/Cu cations leads to reduced phonon frequencies and mean free paths in the high-temperature rocksalt phase. Despite the cation disorder at elevated temperatures, the crystalline conduits of the rigid anion sublattice give a high power factor. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Tilted hexagonal post arrays: DNA electrophoresis in anisotropic media

PubMed Central

Chen, Zhen; Dorfman, Kevin D.

2013-01-01

Using Brownian dynamics simulations, we show that DNA electrophoresis in a hexagonal array of micron-sized posts changes qualitatively when the applied electric field vector is not coincident with the lattice vectors of the array. DNA electrophoresis in such “tilted” post arrays is superior to the standard “un-tilted” approach; while the time required to achieve a resolution of unity in a tilted post array is similar to an un-tilted array at a low electric field strengths, this time (i) decreases exponentially with electric field strength in a tilted array and (ii) increases exponentially with electric field strength in an un-tilted array. Although the DNA dynamics in a post array are complicated, the electrophoretic mobility results indicate that the “free path”, i.e., the average distance of ballistic trajectories of point sized particles launched from random positions in the unit cell until they intersect the next post, is a useful proxy for the detailed DNA trajectories. The analysis of the free path reveals a fundamental connection between anisotropy of the medium and DNA transport therein that goes beyond simply improving the separation device. PMID:23868490

A flexible, bolaamphiphilic template for mesoporous silicas.

PubMed

Yuen, Alexander K L; Heinroth, Falk; Ward, Antony J; Masters, Anthony F; Maschmeyer, Thomas

2013-08-28

A novel symmetrical bolaamphiphile, containing two N-methylimidazolium head-groups bridged by a 32-methylene linker, was synthesized and characterized. A variety of mesoporous silicas was prepared using the bolaamphiphile as a "soft template". The effects of absolute surfactant concentration and synthesis conditions upon the morphologies of these silicas were investigated. For a given surfactant concentration, particle morphology; pore size; and pore ordering were modified through control of the template to silica-precursor ratio and synthesis conditions. Observed morphologies included: lenticular core-shell nanoparticles and decorticated globules, truncated hexagonal plates, and sheets. In all cases the mesopores are aligned along the shortest axis of the nanomaterial. Decorticated materials displayed surface areas of up to 1200 m(2) g(-1) and pore diameters (D(BJH)) of 24-28 Å. Small-angle X-ray diffraction and transmission electron microscopy measurements revealed that the majority of the materials has elliptical pores arranged in rectangular lattices (c2mm). Adoption of this symmetry group is a result of the template aggregate deformation from a regular hexagonal phase of cylindrical rods to a ribbon phase under the synthetic conditions.

Process for depositing epitaxial alkaline earth oxide onto a substrate and structures prepared with the process

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

1996-01-01

A process and structure involving a silicon substrate utilize molecular beam epitaxy (MBE) and/or electron beam evaporation methods and an ultra-high vacuum facility to grow a layup of epitaxial alkaline earth oxide films upon the substrate surface. By selecting metal constituents for the oxides and in the appropriate proportions so that the lattice parameter of each oxide grown closely approximates that of the substrate or base layer upon which oxide is grown, lattice strain at the film/film or film/substrate interface of adjacent films is appreciably reduced or relieved. Moreover, by selecting constituents for the oxides so that the lattice parameters of the materials of adjacent oxide films either increase or decrease in size from one parameter to another parameter, a graded layup of films can be grown (with reduced strain levels therebetween) so that the outer film has a lattice parameter which closely approximates that of, and thus accomodates the epitaxial growth of, a pervoskite chosen to be grown upon the outer film.

Hidden symmetries of the extended Kitaev-Heisenberg model: Implications for the honeycomb-lattice iridates A2IrO3

NASA Astrophysics Data System (ADS)

Chaloupka, Jiří; Khaliullin, Giniyat

2015-07-01

We have explored the hidden symmetries of a generic four-parameter nearest-neighbor spin model, allowed in honeycomb-lattice compounds under trigonal compression. Our method utilizes a systematic algorithm to identify all dual transformations of the model that map the Hamiltonian on itself, changing the parameters and providing exact links between different points in its parameter space. We have found the complete set of points of hidden SU(2) symmetry at which a seemingly highly anisotropic model can be mapped back on the Heisenberg model and inherits therefore its properties such as the presence of gapless Goldstone modes. The procedure used to search for the hidden symmetries is quite general and may be extended to other bond-anisotropic spin models and other lattices, such as the triangular, kagome, hyperhoneycomb, or harmonic-honeycomb lattices. We apply our findings to the honeycomb-lattice iridates Na2IrO3 and Li2IrO3 , and illustrate how they help to identify plausible values of the model parameters that are compatible with the available experimental data.

Update on ɛK with lattice QCD inputs

NASA Astrophysics Data System (ADS)

Jang, Yong-Chull; Lee, Weonjong; Lee, Sunkyu; Leem, Jaehoon

2018-03-01

We report updated results for ɛK, the indirect CP violation parameter in neutral kaons, which is evaluated directly from the standard model with lattice QCD inputs. We use lattice QCD inputs to fix B\\hatk,|Vcb|,ξ0,ξ2,|Vus|, and mc(mc). Since Lattice 2016, the UTfit group has updated the Wolfenstein parameters in the angle-only-fit method, and the HFLAV group has also updated |Vcb|. Our results show that the evaluation of ɛK with exclusive |Vcb| (lattice QCD inputs) has 4.0σ tension with the experimental value, while that with inclusive |Vcb| (heavy quark expansion based on OPE and QCD sum rules) shows no tension.

Gate-tunable gigantic lattice deformation in VO{sub 2}

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

Okuyama, D., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp; Hatano, T.; Nakano, M., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp

2014-01-13

We examined the impact of electric field on crystal lattice of vanadium dioxide (VO{sub 2}) in a field-effect transistor geometry by in-situ synchrotron x-ray diffraction measurements. Whereas the c-axis lattice parameter of VO{sub 2} decreases through the thermally induced insulator-to-metal phase transition, the gate-induced metallization was found to result in a significant increase of the c-axis length by almost 1% from that of the thermally stabilized insulating state. We also found that this gate-induced gigantic lattice deformation occurs even at the thermally stabilized metallic state, enabling dynamic control of c-axis lattice parameter by more than 1% at room temperature.

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

Zhang, Fei; Wu, Yuan; Lou, Hongbo

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Multistrategy Self-Organizing Map Learning for Classification Problems

PubMed Central

Hasan, S.; Shamsuddin, S. M.

2011-01-01

Multistrategy Learning of Self-Organizing Map (SOM) and Particle Swarm Optimization (PSO) is commonly implemented in clustering domain due to its capabilities in handling complex data characteristics. However, some of these multistrategy learning architectures have weaknesses such as slow convergence time always being trapped in the local minima. This paper proposes multistrategy learning of SOM lattice structure with Particle Swarm Optimisation which is called ESOMPSO for solving various classification problems. The enhancement of SOM lattice structure is implemented by introducing a new hexagon formulation for better mapping quality in data classification and labeling. The weights of the enhanced SOM are optimised using PSO to obtain better output quality. The proposed method has been tested on various standard datasets with substantial comparisons with existing SOM network and various distance measurement. The results show that our proposed method yields a promising result with better average accuracy and quantisation errors compared to the other methods as well as convincing significant test. PMID:21876686

Novel stable hard transparent conductors in TiO2-TiC system: Design materials from scratch

PubMed Central

Meng, Xiangying; Liu, Dongyan; Dai, Xuefeng; Pan, Haijun; Wen, Xiaohong; Zuo, Liang; Qin, Gaowu

2014-01-01

Two new ternary compounds in the TiO2-TiC system, Ti5C2O6 and Ti3C2O2, are reported for the first time based on ab initio evolutionary algorithm. Ti5C2O6 has a tube-structure in which sp1 hybridized carbon chains run through the lattice along the b-axis; while in the Ti3C2O2 lattice, double TiO6 polyhedral are separated by the non-coplanar sp2 hybridized hexagon graphite layers along the c-axis, forming a sandwich-like structure. At ambient conditions, the two compounds are found to be mechanically and dynamically stable and intrinsic transparent conductors with high hardness (about twice harder than the conventional transparent conducting oxides). These mechanical, electronic, and optical properties make Ti5C2O6 and Ti3C2O2 ternary compounds be promising robust, hard, transparent, and conductive materials. PMID:25511583

Probing the anisotropic vortex lattice in the Fe-based superconductor KFe2As2 using small angle neutron scattering

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

Debeer-Schmitt, Lisa M; Dewhurst, Charles; Kikuchi, Hiroko

Using small angle neutron scattering, the anisotropy of the magnetic vortex lattice (VL), in the heavily hole-doped pnictide superconductor, KFe2As2, was studied. Well-ordered VL scattering patterns were measured with elds applied in directions between B k c and the basal plane, rotating either towards [100] or [110]. Slightly distorted hexagonal patterns were observed when B k c. However, the scattering pattern distorted strongly as the eld was rotated away from the c- axis. At low eld, the arrangement of vortices is strongly aected by the anisotropy of penetration depth in the plane perpendicular to the eld. By tting the distortionmore » with the anisotropic London model, we obtained an estimate of 3:4 for the anisotropy factor, , between the in-plane and c-axis penetration depths at the lowest temperature studied. The results further reveal VL phase transitions as a function of eld direction. We discuss these transitions using the "Hairy Ball" theorem.« less

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography

DOE PAGES

Shen, Xiao; Hernandez-Pagan, Emil; Zhou, Wu; ...

2014-11-14

The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost.more » We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS 2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.« less

Arctic curves in path models from the tangent method

NASA Astrophysics Data System (ADS)

Di Francesco, Philippe; Lapa, Matthew F.

2018-04-01

Recently, Colomo and Sportiello introduced a powerful method, known as the tangent method, for computing the arctic curve in statistical models which have a (non- or weakly-) intersecting lattice path formulation. We apply the tangent method to compute arctic curves in various models: the domino tiling of the Aztec diamond for which we recover the celebrated arctic circle; a model of Dyck paths equivalent to the rhombus tiling of a half-hexagon for which we find an arctic half-ellipse; another rhombus tiling model with an arctic parabola; the vertically symmetric alternating sign matrices, where we find the same arctic curve as for unconstrained alternating sign matrices. The latter case involves lattice paths that are non-intersecting but that are allowed to have osculating contact points, for which the tangent method was argued to still apply. For each problem we estimate the large size asymptotics of a certain one-point function using LU decomposition of the corresponding Gessel–Viennot matrices, and a reformulation of the result amenable to asymptotic analysis.

Raman spectroscopy of ZnMnO thin films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Orozco, S.; Riascos, H.; Duque, S.

2016-02-01

ZnMnO thin films were grown by Pulsed Laser Deposition (PLD) technique onto Silicon (100) substrates at different growth conditions. Thin films were deposited varying Mn concentration, substrate temperature and oxygen pressure. ZnMnO samples were analysed by using Raman Spectroscopy that shows a red shift for all vibration modes. Raman spectra revealed that nanostructure of thin films was the same of ZnO bulk, wurzite hexagonal structure. The structural disorder was manifested in the line width and shape variations of E2(high) and E2(low) modes located in 99 and 434cm-1 respectively, which may be due to the incorporation of Mn ions inside the ZnO crystal lattice. Around 570cm-1 was found a peak associated to E1(LO) vibration mode of ZnO. 272cm-1 suggest intrinsic host lattice defects. Additional mode centred at about 520cm-1 can be overlap of Si and Mn modes.

Polymorphism in a high-entropy alloy

DOE PAGES

Zhang, Fei; Wu, Yuan; Lou, Hongbo; ...

2017-06-01

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

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

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

DOE PAGES

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; ...

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene.

PubMed

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; Rotenberg, Eli; Park, Bae Ho

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzag directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. The correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.

Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.

PubMed

Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick

2018-01-01

In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.

Neutron Diffraction Study Oxygen Dissolution Alpha(sub 2)-Ti3Al

NASA Technical Reports Server (NTRS)

Jones, Camille Y.; Luecke, William E.; Copland, Evan

2005-01-01

Rietveld refinements of neutron powder diffraction data on alpha(sub 2)-Ti3Al have been performed to determine the crystal structure as a function of interstitial oxygen (O) concentration for three alloys with a Ti/Al ratio of approximately equal to 2.34 and O concentrations of 0.25%, 3.99% and 7.71%. The structures of the allows are hexagonal in space group P6(sub 3)/mmc where Ti and Al atoms populate unique sites with excess Al at the Ti site and O atoms occupy octahedral interstitial sites surrounded by six Ti sites. The length of the c-axis was found to increase linearly as the O occupancy of the interstitial sites increased; this lattice lengthening effect was much less pronounced along the alpha axis. Correspondingly, the increases in the lengths of Ti-Al and Ti-Ti bonds with a major component of their direction parallel to the c-axis were roughly an order of magnitude greater than the increases in the lengths of Ti-al and Ti-Ti bonds more closely aligned with the alpha-axis. Densities calculated form the lattice parameters and occupancy factors fall in the range (4.118 plus or minus 0.004) grams per cubic centimeter to (4.194 plus or minus 0.004) grams per cubic centimeter, and exhibit a nearly linear increase with oxygen concentration. Measured densities of (4.113 plus or minus 0.001) grams per cubic centimeter, (4.146 plus or minus 0.009) grams per cubic centimeter, and (4.191 plus or minus 0.002) grams per cubic centimeter for these alloys agree with the results of the refinements.

I Situ Structural Study of Underpotential Deposition and Electrocatalysis on GOLD(111) Electrodes

NASA Astrophysics Data System (ADS)

Chen, Chun-Hsien

This thesis work has studied systems of Bi, Pb, Ag, and Hg underpotential deposition (UPD) on Au(111) electrodes. The application of the atomic force microscope (AFM), the scanning tunneling microscope (STM), and the surface x-ray scattering (SXS) to these UPD studies has provided in situ measurements from which we investigate factors that determine UPD surface structures and correlate these structures with surface reactivity. For all the UPD systems in this thesis work, atomic level features of the electrode surface have been revealed. In the case of Pb UPD, Pb starts to deposit by forming islands which exhibit a hexagonal close packed structure of Pb adatoms, while, in the other systems, the UPD adatoms form open lattices. In the Bi and Pb studies, we correlate the activities of the modified surface toward electroreduction of H_2O_2 with the adlattice structures. A heterobimetallic bridge model for H_2O_2 on the surface could explain the enhanced reactivity. The full monolayers of Bi and Hg, rhombohedral metals, form rectangular lattice structures on the hexagonal Au(111) surfaces. The partial charge retention on the Bi and Hg adatom opens the adlayer structure when the coverage is less than a full monolayer. The structure of the first submonolayers of Ag UPD is electrolyte-dependent. The electrode surface exhibits 3 x 3 and 4 x 4 overlayer structures in solutions containing sulfate and nitrate, respectively. In perchloric acid another open structure is observed and a close-packed monolayer is formed in acetic acid. The different monolayer structures give rise to packing densities which correlate with electrolyte size. This implies that the anions participate in reducing metal ions.

Metal-free spin and spin-gapless semiconducting heterobilayers: monolayer boron carbonitrides on hexagonal boron nitride.

PubMed

Pan, Hongzhe; Zhang, Hongyu; Sun, Yuanyuan; Ding, Yingchun; Chen, Jie; Du, Youwei; Tang, Nujiang

2017-06-07

The interfaces between monolayer boron carbonitrides and hexagonal boron nitride (h-BN) play an important role in their practical applications. Herein, we respectively investigate the structural and electronic properties of two metal-free heterobilayers constructed by vertically stacking two-dimensional (2D) spintronic materials (B 4 CN 3 and B 3 CN 4 ) on a h-BN monolayer from the viewpoints of lattice match and lattice mismatch models using density functional calculations. It is found that both B 4 CN 3 and B 3 CN 4 monolayers can be stably adsorbed on the h-BN monolayer due to the van der Waals interactions. Intriguingly, we demonstrate that the bipolar magnetic semiconductor (BMS) behavior of the B 4 CN 3 layer and the spin gapless semiconductor (SGS) property of the B 3 CN 4 layer can be well preserved in the B 4 CN 3 /BN and B 3 CN 4 /BN heterobilayers, respectively. The magnetic moments and spintronic properties of the two systems originate mainly from the 2p z electrons of the carbon atoms in the B 4 CN 3 and B 3 CN 4 layers. Furthermore, the BMS behavior of the B 4 CN 3 /BN bilayer is very robust while the electronic property of the B 3 CN 4 /BN bilayer is sensitive to interlayer couplings. These theoretical results are helpful both in understanding the interlayer coupling between B 4 CN 3 or B 3 CN 4 and h-BN monolayers and in providing a possibility of fabricating 2D composite B 4 CN 3 /BN and B 3 CN 4 /BN metal-free spintronic materials theoretically.

Nanoparticle Superlattice Engineering with DNA

NASA Astrophysics Data System (ADS)

Mirkin, Chad

2012-02-01

Recent developments in strategies for assembling nanomaterials have allowed us to draw a direct analogy between the assembly of solid state atomic lattices and the construction of nanoparticle superlattices. Herein, we present a set of six design rules for using DNA as a programmable linker to deliberately stabilize nine distinct colloidal crystal structures, with lattice parameters that are tailorable over the 25-150 nm size regime. These rules are analogous to those put forth by Pauling decades ago to explain the relative stability of lattices composed of atoms and small molecules. It is ideal to use DNA as a nanoscale bond to connect nanoparticles to achieve colloidal superlattice structures in this system, since its programmable nature allows for facile control over nanoparticle bond length and strength, and nanoparticle bond selectivity. This assembly method affords simultaneous and independent control over nanoparticle structure, crystallographic symmetry, and lattice parameters with nanometer scale precision. Further, we have developed a phase diagram that predicts the design parameters necessary to achieve a lattice with a given symmetry and lattice parameters a priori. The rules developed in this work present a major advance towards true materials by design, as they effectively separate the identity of a particle core (and thereby its physical properties) from the variables that control its assembly.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

NASA Astrophysics Data System (ADS)

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-05-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

PubMed

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-01-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Neutron diffraction measurements and micromechanical modelling of temperature-dependent variations in TATB lattice parameters

DOE PAGES

Yeager, John D.; Luscher, Darby J.; Vogel, Sven C.; ...

2016-02-02

Triaminotrinitrobenzene (TATB) is a highly anisotropic molecular crystal used in several plastic-bonded explosive (PBX) formulations. TATB-based explosives exhibit irreversible volume expansion (“ratchet growth”) when thermally cycled. A theoretical understanding of the relationship between anisotropy of the crystal, crystal orientation distribution (texture) of polycrystalline aggregates, and the intergranular interactions leading to this irreversible growth is necessary to accurately develop physics-based predictive models for TATB-based PBXs under various thermal environments. In this work, TATB lattice parameters were measured using neutron diffraction during thermal cycling of loose powder and a pressed pellet. The measured lattice parameters help clarify conflicting reports in the literaturemore » as these new results are more consistent with one set of previous results than another. The lattice parameters of pressed TATB were also measured as a function of temperature, showing some differences from the powder. This data is used along with anisotropic single-crystal stiffness moduli reported in the literature to model the nominal stresses associated with intergranular constraints during thermal expansion. The texture of both specimens were characterized and the pressed pellet exhibits preferential orientation of (001) poles along the pressing direction, whereas no preferred orientation was found for the loose powder. Lastly, thermal strains for single-crystal TATB computed from lattice parameter data for the powder is input to a self-consistent micromechanical model, which predicts the lattice parameters of the constrained TATB crystals within the pellet. The agreement of these model results with the diffraction data obtained from the pellet is discussed along with future directions of research.« less

Lattice mismatch modeling of aluminum alloys

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

Shin, Dongwon; Roy, Shibayan; Watkins, Thomas R.

We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamicallymore » stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch« less

Spatiotemporal multiplexing based on hexagonal multicore optical fibres

DOE PAGES

Chekhovskoy, I. S.; Sorokina, M. A.; Rubenchik, A. M.; ...

2017-12-27

Based on a genetic algorithm, we have solved in this paper the problem of finding the parameters of optical Gaussian pulses which make their efficient nonlinear combining possible in one of the peripheral cores of a 7-core hexagonal fibre. Two approaches based on individual selection of peak powers and field phases of the pulses launched into the fibre are considered. Finally, the found regimes of Gaussian pulse combining open up new possibilities for the development of devices for controlling optical radiation.

Effect of growth parameters on crystallinity and properties of ZnO films grown by plasma assisted MOCVD

NASA Astrophysics Data System (ADS)

Losurdo, M.; Giangregorio, M. M.; Sacchetti, A.; Capezzuto, P.; Bruno, G.; Malandrino, G.; Fragalà, I. L.

2007-07-01

Thin films of ZnO have been grown by plasma assisted metal-organic chemical vapour deposition (PA-MOCVD) using a 13.56 MHz O 2 plasma and the Zn(TTA)•tmed (HTTA=2-thenoyltrifluoroacetone, TMED=N,N,N',N'-tetramethylethylendiamine) precursor. The effects of growth parameters such as the plasma activation, the substrate, the surface temperature, and the ratio of fluxes of precursors on the structure, morphology, and optical and electrical properties of ZnO thin films have been studied. Under a very low plasma power of 20 W, c-axis oriented hexagonal ZnO thin films are grown on hexagonal sapphire (0001), cubic Si(001) and amorphous quartz substrates. The substrate temperature mainly controls grain size.

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

NASA Astrophysics Data System (ADS)

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.

HIV-1 maturation inhibitor bevirimat stabilizes the immature Gag lattice.

PubMed

Keller, Paul W; Adamson, Catherine S; Heymann, J Bernard; Freed, Eric O; Steven, Alasdair C

2011-02-01

Maturation of nascent virions, a key step in retroviral replication, involves cleavage of the Gag polyprotein by the viral protease into its matrix (MA), capsid (CA), and nucleocapsid (NC) components and their subsequent reorganization. Bevirimat (BVM) defines a new class of antiviral drugs termed maturation inhibitors. BVM acts by blocking the final cleavage event in Gag processing, the separation of CA from its C-terminal spacer peptide 1 (SP1). Prior evidence suggests that BVM binds to Gag assembled in immature virions, preventing the protease from accessing the CA-SP1 cleavage site. To investigate this hypothesis, we used cryo-electron tomography to examine the structures of (noninfectious) HIV-1 viral particles isolated from BVM-treated cells. We find that these particles contain an incomplete shell of density underlying the viral envelope, with a hexagonal honeycomb structure similar to the Gag lattice of immature HIV but lacking the innermost, NC-related, layer. We conclude that the shell represents a remnant of the immature Gag lattice that has been processed, except at the CA-SP1 sites, but has remained largely intact. We also compared BVM-treated particles with virions formed by the mutant CA5, in which cleavage between CA and SP1 is also blocked. Here, we find a thinner CA-related shell with no visible evidence of honeycomb organization, indicative of an altered conformation and further suggesting that binding of BVM stabilizes the immature lattice. In both cases, the observed failure to assemble mature capsids correlates with the loss of infectivity.

High-temperature crystallization of nanocrystals into three-dimensional superlattices

DOE PAGES

Wu, Liheng; Willis, Joshua J.; McKay, Ian Salmon; ...

2017-07-31

Crystallization of colloidal nanocrystals into superlattices represents a practical bottom-up process with which to create ordered metamaterials with emergent functionalities. With precise control over the size, shape and composition of individual nanocrystals, various single-and multi-component nanocrystal superlattices have been produced, the lattice structures and chemical compositions of which can be accurately engineered. Nanocrystal superlattices are typically prepared by carefully controlling the assembly process through solvent evaporation or destabilization or through DNA-guided crystallization. Slow solvent evaporation or cooling of nanocrystal solutions (over hours or days) is the key element for successful crystallization processes. Here we report the rapid growth (seconds) ofmore » micrometre-sized, face-centred-cubic, three-dimensional nanocrystal superlattices during colloidal synthesis at high temperatures (more than 230 degrees Celsius). Using in situ small-angle X-ray scattering, we observe continuous growth of individual nanocrystals within the lattices, which results in simultaneous lattice expansion and fine nanocrystal size control due to the superlattice templates. Thermodynamic models demonstrate that balanced attractive and repulsive interparticle interactions dictated by the ligand coverage on nanocrystal surfaces and nanocrystal core size are responsible for the crystallization process. The interparticle interactions can also be controlled to form different superlattice structures, such as hexagonal close-packed lattices. In conclusion, the rational assembly of various nanocrystal systems into novel materials is thus facilitated for both fundamental research and for practical applications in the fields of magnetics, electronics and catalysis.« less

Geometrically frustrated GdInO3: An exotic system to study negative thermal expansion and spin-lattice coupling

NASA Astrophysics Data System (ADS)

Paul, Barnita; Chatterjee, Swastika; Roy, Anushree; Midya, A.; Mandal, P.; Grover, Vinita; Tyagi, A. K.

2017-02-01

In this article, we report negative thermal expansion and spin frustration in hexagonal GdInO3. Rietveld refinements of the x-ray diffraction patterns reveal that the negative thermal expansion in the temperature range of 50-100 K stems from the triangular lattice of Gd3 + ions. The downward deviation of the low-temperature inverse susceptibility (χ-1) versus T plot from the Curie-Weiss law and the large value of the ratio, | θCW|/ TN>28 , where θCW and TN are respectively Curie-Weiss and Neel temperature, indicate a strong spin frustration, which inhibits long-range magnetic ordering down to 1.8 K. Magnetostriction measurements clearly demonstrate a spin-lattice coupling in the system. Low-temperature anomalous phonon softening, as obtained from temperature-dependent Raman measurements, also reveals the same. Our experimental observations are supported by first-principles density functional theory calculations of the electronic and phonon dispersion in GdInO3. The calculations suggest that the GdInO3 lattice is highly frustrated at low temperature. Further, the calculated normal mode frequencies of the Gd-related Γ point phonon modes reveal significant magnetoelastic coupling in this system. The competitive role of magnetic interaction energy and thermal stabilization energy in determining the change in interatomic distances is the possible origin for the negative thermal expansion in GdInO3 over a limited range of temperature.

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

Pavlou, A. T.; Betzler, B. R.; Burke, T. P.

Uncertainties in the composition and fabrication of fuel compacts for the Fort St. Vrain (FSV) high temperature gas reactor have been studied by performing eigenvalue sensitivity studies that represent the key uncertainties for the FSV neutronic analysis. The uncertainties for the TRISO fuel kernels were addressed by developing a suite of models for an 'average' FSV fuel compact that models the fuel as (1) a mixture of two different TRISO fuel particles representing fissile and fertile kernels, (2) a mixture of four different TRISO fuel particles representing small and large fissile kernels and small and large fertile kernels and (3)more » a stochastic mixture of the four types of fuel particles where every kernel has its diameter sampled from a continuous probability density function. All of the discrete diameter and continuous diameter fuel models were constrained to have the same fuel loadings and packing fractions. For the non-stochastic discrete diameter cases, the MCNP compact model arranged the TRISO fuel particles on a hexagonal honeycomb lattice. This lattice-based fuel compact was compared to a stochastic compact where the locations (and kernel diameters for the continuous diameter cases) of the fuel particles were randomly sampled. Partial core configurations were modeled by stacking compacts into fuel columns containing graphite. The differences in eigenvalues between the lattice-based and stochastic models were small but the runtime of the lattice-based fuel model was roughly 20 times shorter than with the stochastic-based fuel model. (authors)« less

Coercivity scaling in antidot lattices in Fe, Ni, and NiFe thin films

NASA Astrophysics Data System (ADS)

Gräfe, Joachim; Schütz, Gisela; Goering, Eberhard J.

2016-12-01

Antidot lattices can be used to artificially engineer magnetic properties in thin films, however, a conclusive model that describes the coercivity enhancement in this class of magnetic nano-structures has so far not been found. We prepared Fe, Ni, and NiFe thin films and patterned each with 21 square antidot lattices with different geometric parameters and measured their hysteretic behavior. On the basis of this extensive dataset we are able to provide a model that can describe both the coercivity scaling over a wide range of geometric lattice parameters and the influence of different materials.

Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

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

Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

2006-01-15

For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zeromore » and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters.« less

Random Blume-Emery-Griffiths model on the Bethe lattice

NASA Astrophysics Data System (ADS)

Albayrak, Erhan

2015-12-01

The random phase transitions of the Blume-Emery-Griffiths (BEG) model for the spin-1 system are investigated on the Bethe lattice and the phase diagrams of the model are obtained. The biquadratic exchange interaction (K) is turned on, i.e. the BEG model, with probability p either attractively (K > 0) or repulsively (K < 0) and turned off, which leads to the BC model, with the probability (1 - p) throughout the Bethe lattice. By taking the bilinear exchange interaction parameter J as a scaling parameter, the effects of the competitions between the reduced crystal fields (D / J), reduced biquadratic exchange interaction parameter (K / J) and the reduced temperature (kT / J) for given values of the probability when the coordination number is q=4, i.e. on a square lattice, are studied in detail.

Potential for a Near Term Very Low Energy Antiproton Source at Brookhaven National Laboratory.

DTIC Science & Technology

1989-04-01

9 Table III-1: Cost Summary . . . . * . . .. . * 10 IV. Lattice and Stretcher Properties . . . . . . .............. 11 Fig. IV-1 Cell... lattice functions . . . . . . . . . . 12 Fig. IV-2 Insertion region lattice . . . . . . . . . 12 Fig. IV-3 Superperiod lattice functions . . . . . . 12...8217 * . . . 13 Table IV-Ib Parameters after lattice matching . . . . 13 Table IV-lc Components specification. . . 13 Table IV-2 Random multipoles. .. . . .. 15

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

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

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

Benchmarking of calculation schemes in APOLLO2 and COBAYA3 for WER lattices

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

Zheleva, N.; Ivanov, P.; Todorova, G.

This paper presents solutions of the NURISP WER lattice benchmark using APOLLO2, TRIPOLI4 and COBAYA3 pin-by-pin. The main objective is to validate MOC based calculation schemes for pin-by-pin cross-section generation with APOLLO2 against TRIPOLI4 reference results. A specific objective is to test the APOLLO2 generated cross-sections and interface discontinuity factors in COBAYA3 pin-by-pin calculations with unstructured mesh. The VVER-1000 core consists of large hexagonal assemblies with 2 mm inter-assembly water gaps which require the use of unstructured meshes in the pin-by-pin core simulators. The considered 2D benchmark problems include 19-pin clusters, fuel assemblies and 7-assembly clusters. APOLLO2 calculation schemes withmore » the step characteristic method (MOC) and the higher-order Linear Surface MOC have been tested. The comparison of APOLLO2 vs. TRIPOLI4 results shows a very close agreement. The 3D lattice solver in COBAYA3 uses transport corrected multi-group diffusion approximation with interface discontinuity factors of Generalized Equivalence Theory (GET) or Black Box Homogenization (BBH) type. The COBAYA3 pin-by-pin results in 2, 4 and 8 energy groups are close to the reference solutions when using side-dependent interface discontinuity factors. (authors)« less

Large-area photonic crystals

NASA Astrophysics Data System (ADS)

Ruhl, Tilmann; Spahn, Peter; Hellmann, Gotz P.; Winkler, Holger

2004-09-01

Materials with a periodically modulated refractive index, with periods on the scale of light wavelengths, are currently attracting much attention because of their unique optical properties which are caused by Bragg scattering of the visible light. In nature, 3d structures of this kind are found in the form of opals in which monodisperse silica spheres with submicron diameters form a face-centered-cubic (fcc) lattice. Artificial opals, with the same colloidal-crystalline fcc structure, have meanwhile been prepared by crystallizing spherical colloidal particles via sedimentation or drying of dispersions. In this report, colloidal crystalline films are introduced that were produced by a novel technique based on shear flow in the melts of specially designed submicroscopic silica-polymer core-shell hybrid spheres: when the melt of these spheres flows between the plates of a press, the spheres crystallize along the plates, layer by layer, and the silica cores assume the hexagonal order corresponding to the (111) plane of the fcc lattice. This process is fast and yields large-area films, thin or thick. To enhance the refractive index contrast in these films, the colloidal crystalline structure was inverted by etching out the silica cores with hydrofluoric acid. This type of an inverse opal, in which the fcc lattice is formed by mesopores, is referred to as a polymer-air photonic crystal.

Effect of patch borders on coercivity in amorphous rare earth-transition metal thin films

NASA Technical Reports Server (NTRS)

Patterson, G.; Fu, H.; Giles, R. C.; Mansuripur, M.

1991-01-01

The coercivity at the micron scale is a very important property of magneto-optical media. It is a key factor that determines the magnetic domain wall movement and domain reversal. How the coercivity is influenced by a special type of patch borders is discussed. Patch formation is a general phenomenon in growth processes of amorphous rare earth transition metal thin films. Different patches may stem from different seeds and the patch borders are formed when they merge. Though little is known about the exact properties of the borders, we may expect that the exchange interaction at the patch border is weaker than that within a patch, since there is usually a spatial gap between two patches. Computer simulations were performed on a 2-D hexagonal lattice consisting of 37 complete patches with random shape and size. From the series of simulations we may conclude that the domain in the patch with borders of 30 percent exchange strength can expand most easily to the whole lattice, because the exchange strength can expand most easily to the whole lattice, because the exchange strength of the border is not too high to prevent the domain from growing within the patch and it is not too low to prevent the domain from expanding beyond the patch.

Heavy fermion and Kondo lattice behavior in the itinerant ferromagnet CeCrGe3.

PubMed

Das, Debarchan; Gruner, T; Pfau, H; Paramanik, U B; Burkhardt, U; Geibel, C; Hossain, Z

2014-03-12

Physical properties of polycrystalline CeCrGe3 and LaCrGe3 have been investigated by x-ray absorption spectroscopy, magnetic susceptibility χ(T), isothermal magnetization M(H), electrical resistivity ρ(T), specific heat C(T) and thermoelectric power S(T) measurements. These compounds are found to crystallize in the hexagonal perovskite structure (space group P63/mmc), as previously reported. The ρ(T), χ(T) and C(T) data confirm the bulk ferromagnetic ordering of itinerant Cr moments in LaCrGe3 and CeCrGe3 with TC = 90 K and 70 K respectively. In addition, a weak anomaly is also observed near 3 K in the C(T) data of CeCrGe3. The T dependences of ρ and finite values of Sommerfeld coefficient γ obtained from the specific heat measurements confirm that both the compounds are of metallic character. Further, the T dependence of ρ of CeCrGe3 reflects a Kondo lattice behavior. An enhanced γ of 130 mJ mol(-1) K(-2) together with the Kondo lattice behavior inferred from the ρ(T) establish CeCrGe3 as a moderate heavy fermion compound with a quasi-particle mass renormalization factor of ∼45.

Machine learning action parameters in lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Shanahan, Phiala E.; Trewartha, Daniel; Detmold, William

2018-05-01

Numerical lattice quantum chromodynamics studies of the strong interaction are important in many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. The high information content and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.

Sensitivity analysis of TRX-2 lattice parameters with emphasis on epithermal /sup 238/U capture. Final report

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

Tomlinson, E.T.; deSaussure, G.; Weisbin, C.R.

1977-03-01

The main purpose of the study is the determination of the sensitivity of TRX-2 thermal lattice performance parameters to nuclear cross section data, particularly the epithermal resonance capture cross section of /sup 238/U. An energy-dependent sensitivity profile was generated for each of the performance parameters, to the most important cross sections of the various isotopes in the lattice. Uncertainties in the calculated values of the performance parameters due to estimated uncertainties in the basic nuclear data, deduced in this study, were shown to be small compared to the uncertainties in the measured values of the performance parameter and compared tomore » differences among calculations based upon the same data but with different methodologies.« less

Optimization of chiral lattice based metastructures for broadband vibration suppression using genetic algorithms

NASA Astrophysics Data System (ADS)

Abdeljaber, Osama; Avci, Onur; Inman, Daniel J.

2016-05-01

One of the major challenges in civil, mechanical, and aerospace engineering is to develop vibration suppression systems with high efficiency and low cost. Recent studies have shown that high damping performance at broadband frequencies can be achieved by incorporating periodic inserts with tunable dynamic properties as internal resonators in structural systems. Structures featuring these kinds of inserts are referred to as metamaterials inspired structures or metastructures. Chiral lattice inserts exhibit unique characteristics such as frequency bandgaps which can be tuned by varying the parameters that define the lattice topology. Recent analytical and experimental investigations have shown that broadband vibration attenuation can be achieved by including chiral lattices as internal resonators in beam-like structures. However, these studies have suggested that the performance of chiral lattice inserts can be maximized by utilizing an efficient optimization technique to obtain the optimal topology of the inserted lattice. In this study, an automated optimization procedure based on a genetic algorithm is applied to obtain the optimal set of parameters that will result in chiral lattice inserts tuned properly to reduce the global vibration levels of a finite-sized beam. Genetic algorithms are considered in this study due to their capability of dealing with complex and insufficiently understood optimization problems. In the optimization process, the basic parameters that govern the geometry of periodic chiral lattices including the number of circular nodes, the thickness of the ligaments, and the characteristic angle are considered. Additionally, a new set of parameters is introduced to enable the optimization process to explore non-periodic chiral designs. Numerical simulations are carried out to demonstrate the efficiency of the optimization process.

Synthesis, structure and temperature dependent luminescence of Eu3+ doped hydroxyapatite

NASA Astrophysics Data System (ADS)

Luo, Xiaobing; Luo, Xiaoxia; Wang, Hongwei; Deng, Yue; Yang, Peixin; Tian, Yili

2018-01-01

A series of Eu3+ substituted hydroxyapatite (HA) were prepared by co-precipitation reactions. The phase, fluorescence and temperature dependent luminescence of the phosphors were investigated by X-ray diffraction (XRD) and photoluminescence (PL). It is found that the doped Eu3+ ions have entered the hexagonal lattice with no obvious secondary phase were detected by XRD. The 5D0 → 7F0 transition was clearly split into two even at room temperature. The predominate 573 nm peak illustrates Eu3+ ions occupy more Ca(II) sites. The temperature dependent luminescent results show HA:xEu might be applied as one potential optical thermometry material.

The effect of structural disorder on guided resonances in photonic crystal slabs studied with terahertz time-domain spectroscopy.

PubMed

Prasad, Tushar; Colvin, Vicki L; Mittleman, Daniel M

2007-12-10

We measure the normal-incidence transmission coefficient of photonic crystal slabs with hexagonal arrays of air holes in silicon. The transmission spectra exhibit sharp resonant features with Fano line shapes. They are produced due to the coupling of the leaky photonic crystal modes, called guided resonances, to the continuum of free-space modes. We investigate the effects of several types of structural disorder on the spectra of these resonances. Our results indicate that guided resonances are very tolerant to disorder in the hole diameter and to interface roughness, but very sensitive to disorder in the lattice periodicity.

Dynamics of charged particles in a Paul radio-frequency quadrupole trap

NASA Technical Reports Server (NTRS)

Prestage, J. D.; Williams, A.; Maleki, L.; Djomehri, M. J.; Harabetian, E.

1991-01-01

A molecular-dynamics simulation of hundreds of ions confined in a Paul trap has been performed. The simulation includes the trapped particles' micromotion and interparticle Coulomb interactions. A random walk in velocity was implemented to bring the secular motion to a given temperature which was numerically measured. When the coupling Gamma is large the ions from concentric shells which undergo a quadrupole oscillation at the RF frequency, while the ions within a shell form a 2D hexagonal lattice. Ion clouds at 5 mK show no RF heating for q(z) less than about 0.6, whereas rapid heating is seen for qz = 0.8.

Crossover of skyrmion and helical modulations in noncentrosymmetric ferromagnets

NASA Astrophysics Data System (ADS)

Leonov, Andrey O.; Bogdanov, Alexei N.

2018-04-01

The coupling between angular (twisting) and longitudinal modulations arising near the ordering temperature of noncentrosymmetric ferromagnets strongly influences the structure of skyrmion states and their evolution in an applied magnetic field. In the precursor states of cubic helimagnets, a continuous transformation of skyrmion lattices into the saturated state is replaced by the first-order processes accompanied by the formation of multidomain states. Recently the effects imposed by dominant longitudinal modulations have been reported in bulk MnSi and FeGe. Similar phenomena can be observed in the precursor regions of cubic helimagnet epilayers and in easy-plane chiral ferromagnets (e.g. in the hexagonal helimagnet CrNb3S6).

Remnants of the devil's staircase of phase transitions in the model of dimer adsorption at nonzero temperature

NASA Astrophysics Data System (ADS)

Akimenko, S. S.; Fefelov, V. F.; Myshlyavtsev, A. V.; Stishenko, P. V.

2018-02-01

The model of dimers adsorption on hexagonal lattice with different orientations to surface and hard-spheres lateral interactions has been studied at nonzero temperature. The transfer-matrix method was used as the main one and the Monte Carlo method was used for checking of some extreme cases. Adsorption isotherms, dependencies of the entropy from the density of the adsorption layer and of the energy from the system temperature at certain points of the phase space, were computed. It was found that at least the first ten phases of the ground state still persist at nonzero temperatures.

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

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

2016-11-17

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

Towards atomic scale engineering of rare-earth-doped SiAlON ceramics through aberration-corrected scanning transmission electron microscopy

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

Yurdakul, Hilmi; Idrobo Tapia, Juan C; Pennycook, Stephen J

2011-01-01

Direct visualization of rare earths in {alpha}- and {beta}-SiAlON unit-cells is performed through Z-contrast imaging technique in an aberration-corrected scanning transmission electron microscope. The preferential occupation of Yb and Ce atoms in different interstitial locations of {beta}-SiAlON lattice is demonstrated, yielding higher solubility for Yb than Ce. The triangular-like host sites in {alpha}-SiAlON unit cell accommodate more Ce atoms than hexagonal sites in {beta}-SiAlON. We think that our results will be applicable as guidelines for many kinds of rare-earth-doped materials.

Selective Population of Edge States in a 2D Topological Band System.

PubMed

Galilo, Bogdan; Lee, Derek K K; Barnett, Ryan

2015-12-11

We consider a system of interacting spin-one atoms in a hexagonal lattice under the presence of a synthetic gauge field. Quenching the quadratic Zeeman field is shown to lead to a dynamical instability of the edge modes. This, in turn, leads to a spin current along the boundary of the system which grows exponentially fast in time following the quench. Tuning the magnitude of the quench can be used to selectively populate edge modes of different momenta. Implications of the intrinsic symmetries of the Hamiltonian on the dynamics are discussed. The results hold for atoms with both antiferromagnetic and ferromagnetic interactions.

Vortex properties of two-dimensional superconducting Pb films.

PubMed

Ning, Y X; Song, C L; Wang, Y L; Chen, Xi; Jia, J F; Xue, Q K; Ma, X C

2010-02-17

Using low temperature scanning tunnelling microscopy/spectroscopy (STM/STS) we have investigated the vortex behaviours of two-dimensional superconducting Pb films at different thicknesses. STS at the vortex core shows an evolution of electronic states with film thickness. Transition from the clean limit to the dirty limit of superconductivity is identified, which can be ascribed to the decreased electronic mean free path induced by stronger scattering from the disordered interface at smaller thicknesses. A magnetic field dependent vortex core size is observed even for such a low- κ superconductor. The weak pinning induced by surface defects leads to the formation of a distorted hexagonal vortex lattice.