Formation mechanism of graphite hexagonal pyramids by argon plasma etching of graphite substrates

NASA Astrophysics Data System (ADS)

Glad, X.; de Poucques, L.; Bougdira, J.

2015-12-01

A new graphite crystal morphology has been recently reported, namely the graphite hexagonal pyramids (GHPs). They are hexagonally-shaped crystals with diameters ranging from 50 to 800 nm and a constant apex angle of 40°. These nanostructures are formed from graphite substrates (flexible graphite and highly ordered pyrolytic graphite) in low pressure helicon coupling radiofrequency argon plasma at 25 eV ion energy and, purportedly, due to a physical etching process. In this paper, the occurrence of peculiar crystals is shown, presenting two hexagonal orientations obtained on both types of samples, which confirms such a formation mechanism. Moreover, by applying a pretreatment step with different time durations of inductive coupling radiofrequency argon plasma, for which the incident ion energy decreases at 12 eV, uniform coverage of the surface can be achieved with an influence on the density and size of the GHPs.

Electrically dependent bandgaps in graphene on hexagonal boron nitride

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

Kaplan, D., E-mail: daniel.b.kaplan.civ@mail.mil; Swaminathan, V.; Recine, G.

2014-03-31

We present first-principles calculations on the bandgap of graphene on a layer of hexagonal boron nitride in three different stacking configurations. Relative stability of the configurations is identified and bandgap tunability is demonstrated through the application of an external, perpendicularly applied electric field. We carefully examine the bandgap's sensitivity to both magnitude of the applied field as well as separation between the graphene and hexagonal boron nitride layers. Features of the band structure are examined and configuration-dependent relationships between the field and bandgap are revealed and elucidated through the atom-projected density of states. These findings suggest the potential for openingmore » and modulating a bandgap in graphene as high as several hundred meV.« less

Robust half-metallicity of hexagonal SrNiO{sub 3}

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

Chen, Gao-Yuan; Ma, Chun-Lan, E-mail: machunlan@126.com; Chen, Da

In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO{sub 3} (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO{sub 3}) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO{sub 3} is a ferromagnetic half-metal. The charge density map shows a high degree of ionic bonding between Sr and other atoms. Meanwhile, a covalent-bonding Ni–O–Ni–O–Ni chain is observed. The spin density contour of SrNiO{sub 3} further indicates that the magnetic interaction between Ni atoms mediated by O ismore » semicovalent exchange. The density of states are examined to explore the unusual indirect magnetic-exchange mechanism. Corresponding to the total energies results, a robust half-metallic character is observed, suggesting a promising giant magneto-optical Kerr property of the material. The partial density of states are further examined to explore the origin of ferromagnetic half-metallicity. The O atoms are observed to have larger contribution at fermi level than Ni atoms to the spin-polarized states, demonstrating that O atoms play a critical role in ferromagnetic half-metallicity of SrNiO{sub 3}. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is. - Graphical abstract: (a) The total energy as a function of the lattice constant a for hexagonal SrNiO3 with various magnetic phases. (b) The total electronic density of states for hexagonal SrNiO{sub 3} with FM configuration from GGA+U calculations. (c) Total electron-density distribution in the (110) plane. The colors gradually change from cyan (through pink) to yellow corresponding to charge density value from 0 to 4.0. (d) The magnetization density map in the (110) plane. The colors range from blue (through green) to red corresponding to magnetization density value from −0.15 to 0.45. Black and white contours stand for positive and negative values, respectively. - Highlights: • Hexagonal SrNiO{sub 3} is studied using first-principles method for the first time. • It is predicted that SrNiO{sub 3} is a ferromagnetic half metal. • The half-metallic ferromagnetism survives upon a pressure up to 20 GPa.« less

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

NASA Astrophysics Data System (ADS)

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

2009-08-01

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

Electronic properties of hexagonal gallium phosphide: A DFT investigation

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

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

2016-05-23

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

[Plasma temperature of white-eye hexagonal pattern in dielectric barrier discharge].

PubMed

Zhao, Yang; Dong, Li-fang; Fu, Hong-yan

2015-01-01

By using the water-electrode discharge experimental setup, the white-eye hexagonal pattern is firstly observed and investigated in the dielectric barrier discharge with the mixture of argon and air whose content can be varied whenever necessary, and the study shows that the white-eye cell is an interleaving of three different hexagonal sub-structures: the spot, the ring, and the halo. The white-eye hexagonal pattern has the excellent discharge stability and sustainability during the experiment. Pictures recorded by ordinary camera with long exposure time in the same argon content condition show that the spot, the ring, and the halo of the white-eye hexagonal pattern have different brightness, which may prove that their plasma states are different. And, it is worth noting that there are obvious differences not only on the brightness but also on the color of the white-eye cell in conditions of different argon content, which shows that its plasma state also changed with the variation of the argon content. The white-eye hexagonal pattern is observed at a lower applied voltage so that the temperature of the water electrodes almost keeps unchanged during the whole experiment, which is advantageous for the long term stable measurement. The plasma state will not be affected by the temperature of the electrodes during the continuous discharge. Based on the above phenomena, plasma temperatures of the spot, the ring, and the halo in white-eye hexagonal pattern including molecule vibrational temperature and variations of electron density at different argon content are investigated by means of optical emission spectroscopy (OES). The emission spectra of the N2 second positive band(C3Πu-->B3Πg)are measured, and the molecule vibrational temperature of the spot, the ring, and the halo of the white-eye hexagonal pattern are calculated by the emission intensities. Furthermore, emission spectra of Ar I (2P2-->1S5)is collected and the changes of its width with different argon content are used to estimate the variations of electron density of the spot, the ring, and the halo of the white-eye hexagonal pattern. In the same argon content condition, the molecule vibrational temperatures of halo, ring, and spot in the white-eye hexagonal pattern are in descending order, while the electron densities of halo, ring, and spot are in ascending order. With argon content increasing from 70% to 90%, both the molecule vibrational temperature and the electron density of the spot increase, while both of them of the halo decrease. And the molecule vibrational temperature of the ring keeps constant, while its electron density decreases. The experimental results indicate that the plasma state of the spot, the halo and the ring in a white-eye cell of the white-eye hexagonal pattern is different. These results are of great importance to the investigation of the multilayer structure of the patterns in dielectric barrier discharge and applications in industry.

Crystal structure, magnetic properties and advances in hexaferrites: A brief review

NASA Astrophysics Data System (ADS)

Jotania, Rajshree

2014-10-01

Hexaferrites are hard magnetic materials and specifically ferri-magnetic oxides with hexagonal magnetoplumbite type crystallographic structure. Hexagonal ferrites are used as permanent magnets, high-density perpendicular and magneto-optical recording media, and microwave devices like resonance isolators, filters, circulators, phase shifters because of their high magnetic permeability, high electrical resistivity and moderable permittivity. In addition to these; hexagonal ferrites have excellent chemical stability, mechanical hardness and low eddy current loss at high frequencies. The preparation of hexaferrites is a complicated process. Various experimental techniques like standard ceramic techniques, solvent free synthesis route, co precipitation, salt-melt, ion exchange, sol-gel, citrate synthesis, hydrothermal synthesis, spray drying, water-in-oil microemulsion, reverse micelle etc are used to prepare hexaferrite materials. Structural, dielectric and magnetic properties, crystallite size of hexaferrites depend upon nature of substituted ions, method of preparation, sintering temperature and time. The recent interest is nanotechnology, the development of hexaferrite fibres and composites with carbon nano tubes (CNT). Magnetic properties of some doped and un-doped hexaferrites are discussed here. Recent advances in hexaferrites also highlighted in present paper.

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.

Uniform hexagonal graphene flakes and films grown on liquid copper surface.

PubMed

Geng, Dechao; Wu, Bin; Guo, Yunlong; Huang, Liping; Xue, Yunzhou; Chen, Jianyi; Yu, Gui; Jiang, Lang; Hu, Wenping; Liu, Yunqi

2012-05-22

Unresolved problems associated with the production of graphene materials include the need for greater control over layer number, crystallinity, size, edge structure and spatial orientation, and a better understanding of the underlying mechanisms. Here we report a chemical vapor deposition approach that allows the direct synthesis of uniform single-layered, large-size (up to 10,000 μm(2)), spatially self-aligned, and single-crystalline hexagonal graphene flakes (HGFs) and their continuous films on liquid Cu surfaces. Employing a liquid Cu surface completely eliminates the grain boundaries in solid polycrystalline Cu, resulting in a uniform nucleation distribution and low graphene nucleation density, but also enables self-assembly of HGFs into compact and ordered structures. These HGFs show an average two-dimensional resistivity of 609 ± 200 Ω and saturation current density of 0.96 ± 0.15 mA/μm, demonstrating their good conductivity and capability for carrying high current density.

Uniform hexagonal graphene flakes and films grown on liquid copper surface

PubMed Central

Geng, Dechao; Wu, Bin; Guo, Yunlong; Huang, Liping; Xue, Yunzhou; Chen, Jianyi; Yu, Gui; Jiang, Lang; Hu, Wenping; Liu, Yunqi

2012-01-01

Unresolved problems associated with the production of graphene materials include the need for greater control over layer number, crystallinity, size, edge structure and spatial orientation, and a better understanding of the underlying mechanisms. Here we report a chemical vapor deposition approach that allows the direct synthesis of uniform single-layered, large-size (up to 10,000 μm2), spatially self-aligned, and single-crystalline hexagonal graphene flakes (HGFs) and their continuous films on liquid Cu surfaces. Employing a liquid Cu surface completely eliminates the grain boundaries in solid polycrystalline Cu, resulting in a uniform nucleation distribution and low graphene nucleation density, but also enables self-assembly of HGFs into compact and ordered structures. These HGFs show an average two-dimensional resistivity of 609 ± 200 Ω and saturation current density of 0.96 ± 0.15 mA/μm, demonstrating their good conductivity and capability for carrying high current density. PMID:22509001

Investigation of electronic and magnetic properties of FeS: First principle and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Bouachraoui, Rachid; El Hachimi, Abdel Ghafour; Ziat, Younes; Bahmad, Lahoucine; Tahiri, Najim

2018-06-01

Electronic and magnetic properties of hexagonal Iron (II) Sulfide (hexagonal FeS) have been investigated by combining the Density functional theory (DFT) and Monte Carlo simulations (MCS). This compound is constituted by magnetic hexagonal lattice occupied by Fe2+ with spin state (S = 2). Based on ab initio method, we calculated the exchange coupling JFe-Fe between two magnetic atoms Fe-Fe in different directions. Also phase transitions, magnetic stability and magnetizations have been investigated in the framework of Monte Carlo simulations. Within this method, a second phase transition is observed at the Néel temperature TN = 450 K. This finding in good agreement with the reported data in the literature. The effect of the applied different parameters showed how can these parameters affect the critical temperature of this system. Moreover, we studied the density of states and found that the hexagonal FeS will be a promoting material for spintronic applications.

Synthesis of large single-crystal hexagonal boron nitride grains on Cu-Ni alloy

NASA Astrophysics Data System (ADS)

Lu, Guangyuan; Wu, Tianru; Yuan, Qinghong; Wang, Huishan; Wang, Haomin; Ding, Feng; Xie, Xiaoming; Jiang, Mianheng

2015-01-01

Hexagonal boron nitride (h-BN) has attracted significant attention because of its superior properties as well as its potential as an ideal dielectric layer for graphene-based devices. The h-BN films obtained via chemical vapour deposition in earlier reports are always polycrystalline with small grains because of high nucleation density on substrates. Here we report the successful synthesis of large single-crystal h-BN grains on rational designed Cu-Ni alloy foils. It is found that the nucleation density can be greatly reduced to 60 per mm2 by optimizing Ni ratio in substrates. The strategy enables the growth of single-crystal h-BN grains up to 7,500 μm2, approximately two orders larger than that in previous reports. This work not only provides valuable information for understanding h-BN nucleation and growth mechanisms, but also gives an effective alternative to exfoliated h-BN as a high-quality dielectric layer for large-scale nanoelectronic applications.

Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

NASA Astrophysics Data System (ADS)

Singh, Prabhakar P.

2007-03-01

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal-close-packed (hcp) yttrium, stable at ambient pressure, and double hexagonal-close-packed (dhcp) yttrium, stable up to around 44GPa , using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there are (i) a substantial charge transfer from s→d with extensive modifications of the d band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, and (iii) an increase in the electron-phonon coupling constant λ from 0.55 to 1.24, leading to a change in the superconducting transition temperature Tc from 0.3to15.3K for μ*=0.2 .

The organization of the cone photoreceptor mosaic measured in the living human retina

PubMed Central

Sawides, Lucie; de Castro, Alberto; Burns, Stephen A.

2016-01-01

The cone photoreceptors represent the initial fundamental sampling step in the acquisition of visual information. While recent advances in adaptive optics have provided increasingly precise estimates of the packing density and spacing of the cone photoreceptors in the living human retina, little is known about the local cone arrangement beyond a tendency towards hexagonal packing. We analyzed the cone mosaic in data from 10 normal subjects. A technique was applied to calculate the local average cone mosaic structure which allowed us to determine the hexagonality, spacing and orientation of local regions. Using cone spacing estimates, we find the expected decrease in cone density with retinal eccentricity and higher densities along the horizontal meridians as opposed to the vertical meridians. Orientation analysis reveals an asymmetry in the local cone spacing of the hexagonal packing, with cones having a larger local spacing along the horizontal direction. This horizontal/vertical asymmetry is altered at eccentricities larger than 2 degrees in the superior meridian and 2.5 degrees in the inferior meridian. Analysis of hexagon orientations in the central 1.4° of the retina show a tendency for orientation to be locally coherent, with orientation patches consisting of between 35 and 240 cones. PMID:27353225

Cubic and orthorhombic structures of aluminum hydride Al H3 predicted by a first-principles study

NASA Astrophysics Data System (ADS)

Ke, Xuezhi; Kuwabara, Akihide; Tanaka, Isao

2005-05-01

The most stable structure of aluminum hydride AlH3 is believed to be a hexagonal symmetry. However, using the density functional theory, we have identified two more stable structures for the AlH3 with the cubic and orthorhombic symmetries. Based on the quasiharmonic approximation, the cubic and orthorhombic AlH3 are almost degenerate when the zero-point energies are included. The geometric and electronic structures, the phonon, and the thermodynamic properties for the hexagonal, cubic, and orthorhombic AlH3 have been studied by means of density functional theory and direct ab initio force constant approach. The calculated electronic structures, phonon density of states, and thermodynamic functions [including S(T) and H(T)-H(0) ] for the three hydrides are similar. The results show that these three hydrides have negative enthalpies of formation, but positive free energies of formation. This conclusion is the same as that made by Wolverton for the hexagonal AlH3 [Phys. Rev. B 69, 144109 (2004)]. The thermodynamic properties indicate that the orthorhombic and cubic AlH3 should be more difficult to dissociate than the hexagonal AlH3 .

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.

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.

Pre-stressed thermal protection systems

NASA Technical Reports Server (NTRS)

Dunn, T. J. (Inventor)

1984-01-01

A hexagonal protective and high temperature resistant system for the Space Shuttle Orbiter consists of a multiplicity of pockets formed by hexagonally oriented spacer bars secured on the vehicle substructure. A packing of low density insulating batt material 18 in each pocket, and a thin protective panel of laterally resilient advanced carbon-carbon material surmounting the peripherals bars and packing. Each panel has three stepped or offset lips on contiguous edges. At the center of each pocket is a fully insulated stanchion secured to and connecting the substructure and panel for flexing the panel toward the substructure and thereby prestressing the panel and forcing the panel edges firmly against the spacer bars.

Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet

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

Li, J.; Wang, H.; Wu, R. Q., E-mail: wur@uci.edu

2016-05-28

Structural and magnetic properties of many transition-metal dimers embedded in a defected hexagonal boron nitride monolayer are investigated through density functional calculations to search for systems with magnetic anisotropy energies (MAEs) larger than 30meV. In particular, Ir–Ir@Dh–BN is found to have both large MAE (∼126 meV) and high structural stability against dissociation and diffusion, and it hence can serve as magnetic unit in spintronics and quantum computing devices. This giant MAE mainly results from the spin orbit coupling and the magnetization of the upper Ir atom, which is in a rather isolated environment.

Chemical Vapor-Deposited Hexagonal Boron Nitride as a Scalable Template for High-Performance Organic Field-Effect Transistors

DOE PAGES

Lee, Tae Hoon; Kim, Kwanpyo; Kim, Gwangwoo; ...

2017-02-27

Organic field-effect transistors have attracted much attention because of their potential use in low-cost, large-area, flexible electronics. High-performance organic transistors require a low density of grain boundaries in their organic films and a decrease in the charge trap density at the semiconductor–dielectric interface for efficient charge transport. In this respect, the role of the dielectric material is crucial because it primarily determines the growth of the film and the interfacial trap density. Here, we demonstrate the use of chemical vapor-deposited hexagonal boron nitride (CVD h-BN) as a scalable growth template/dielectric for high-performance organic field-effect transistors. The field-effect transistors based onmore » C60 films grown on single-layer CVD h-BN exhibit an average mobility of 1.7 cm 2 V –1 s –1 and a maximal mobility of 2.9 cm 2 V –1 s –1 with on/off ratios of 10 7. The structural and morphology analysis shows that the epitaxial, two-dimensional growth of C 60 on CVD h-BN is mainly responsible for the superior charge transport behavior. In conclusion, we believe that CVD h-BN can serve as a growth template for various organic semiconductors, allowing the development of large-area, high-performance flexible electronics.« less

Chemical Vapor-Deposited Hexagonal Boron Nitride as a Scalable Template for High-Performance Organic Field-Effect Transistors

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

Lee, Tae Hoon; Kim, Kwanpyo; Kim, Gwangwoo

Organic field-effect transistors have attracted much attention because of their potential use in low-cost, large-area, flexible electronics. High-performance organic transistors require a low density of grain boundaries in their organic films and a decrease in the charge trap density at the semiconductor–dielectric interface for efficient charge transport. In this respect, the role of the dielectric material is crucial because it primarily determines the growth of the film and the interfacial trap density. Here, we demonstrate the use of chemical vapor-deposited hexagonal boron nitride (CVD h-BN) as a scalable growth template/dielectric for high-performance organic field-effect transistors. The field-effect transistors based onmore » C60 films grown on single-layer CVD h-BN exhibit an average mobility of 1.7 cm 2 V –1 s –1 and a maximal mobility of 2.9 cm 2 V –1 s –1 with on/off ratios of 10 7. The structural and morphology analysis shows that the epitaxial, two-dimensional growth of C 60 on CVD h-BN is mainly responsible for the superior charge transport behavior. In conclusion, we believe that CVD h-BN can serve as a growth template for various organic semiconductors, allowing the development of large-area, high-performance flexible electronics.« less

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.

Supercapacitors incorporating hollow cobalt sulfide hexagonal nanosheets

NASA Astrophysics Data System (ADS)

Yang, Zusing; Chen, Chia-Ying; Chang, Huan-Tsung

We have prepared hollow cobalt sulfide (CoS) hexagonal nanosheets (HNSs) from Co(NO 3) 2 and thioacetamide in the presence of poly(vinylpyrrolidone) (PVP) at 100 °C under alkaline condition. The as-prepared hollow CoS HNSs have an average edge length ca. 110 ± 27 nm and an outer shell of 16 ± 4 nm in thickness from 500 counts. The CoS HNSs are deposited onto transparent fluorine-doped tin oxide (FTO) substrates through a drop-dry process to prepare two types of supercapacitors (SCs); high rate and large per-area capacitance. The electrolyte used in this study is KOH (aq). The CoS HNSs (8 μg cm -2) electrodes exhibit excellent capacity properties, including high energy density (13.2 h kg -1), power density (17.5 kW kg -1), energy deliverable efficiency (81.3-85.3%), and stable cycle life (over 10,000 cycles) at a high discharge current density of 64.6 A g -1. With their fast charging and discharging rates (<3 s), the CoS HNSs show characteristics of high-rate SCs. The CoS HNS SCs having high mass loading (9.7 mg cm -2) provide high per-area capacitance of 1.35 F cm -2 and per-mass capacitance of 138 F g -1, respectively, showing characteristics of SCs with large per-area capacitance. Our results have demonstrated the potential of the CoS HNS electrodes hold great practical potential in many fields such as automobile and computer industries.

Polarization independent subtractive color printing based on ultrathin hexagonal nanodisk-nanohole hybrid structure arrays.

PubMed

Zhao, Jiancun; Yu, Xiaochang; Yang, Xiaoming; Xiang, Quan; Duan, Huigao; Yu, Yiting

2017-09-18

Structural color printing based on plasmonic metasurfaces has been recognized as a promising alternative to the conventional dye colorants, though the color brightness and polarization tolerance are still a great challenge for practical applications. In this work, we report a novel plasmonic metasurface for subtractive color printing employing the ultrathin hexagonal nanodisk-nanohole hybrid structure arrays. Through both the experimental and numerical investigations, the subtractive color thus generated taking advantages of extraordinary low transmission (ELT) exhibits high brightness, polarization independence and wide color tunability by varying key geometrical parameters. In addition, other regular patterns including square, pentagonal and circular shapes are also surveyed, and reveal a high color brightness, wide gamut and polarization independence as well. These results indicate that the demonstrated plasmonic metasurface has various potential applications in high-definition displays, high-density optical data storage, imaging and filtering technologies.

Variable-Size Bead Layer as Standard Reference for Endothelial Microscopes.

PubMed

Tufo, Simona; Prazzoli, Erica; Ferraro, Lorenzo; Cozza, Federica; Borghesi, Alessandro; Tavazzi, Silvia

2017-02-01

For morphometric analysis of the cell mosaic of corneal endothelium, checking accuracy and precision of instrumentation is a key step. In this study, a standard reference sample is proposed, developed to reproduce the cornea with its shape and the endothelium with its intrinsic variability in the cell size. A polystyrene bead layer (representing the endothelium) was deposited on a lens (representing the cornea). Bead diameters were 20, 25, and 30 μm (fractions in number 55%, 30%, and 15%, respectively). Bead density and hexagonality were simulated to obtain the expected true values and measured using a slit-lamp endothelial microscope applied to 1) a Takagi 700GL slit lamp at 40× magnification (recommended standard setup) and 2) a Takagi 2ZL slit lamp at 25× magnification. The simulation provided the expected bead density 2001 mm and hexagonality 47%. At 40×, density and hexagonality were measured to be 2009 mm (SD 93 mm) and 45% (SD 3%). At 25× on a different slit lamp, the comparison between measured and expected densities provided the factor 1.526 to resize the image and to use the current algorithms of the slit-lamp endothelial microscope for cell recognition. A variable-size polystyrene bead layer on a lens is proposed as a standard sample mimicking the real shape of the cornea and the variability of cell size and cell arrangement of corneal endothelium. The sample is suggested to evaluate accuracy and precision of cell density and hexagonality obtained by different endothelial microscopes, including a slit-lamp endothelial microscope applied to different slit lamps, also at different magnifications.

Ultra-sensitive Hall sensors based on graphene encapsulated in hexagonal boron nitride

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

Dauber, Jan; Stampfer, Christoph; Peter Grünberg Institute

2015-05-11

The encapsulation of graphene in hexagonal boron nitride provides graphene on substrate with excellent material quality. Here, we present the fabrication and characterization of Hall sensor elements based on graphene boron nitride heterostructures, where we gain from high mobility and low charge carrier density at room temperature. We show a detailed device characterization including Hall effect measurements under vacuum and ambient conditions. We achieve a current- and voltage-related sensitivity of up to 5700 V/AT and 3 V/VT, respectively, outpacing state-of-the-art silicon and III/V Hall sensor devices. Finally, we extract a magnetic resolution limited by low frequency electric noise of less than 50more » nT/√(Hz) making our graphene sensors highly interesting for industrial applications.« less

Structural and electronic stability of a volleyball-shaped B80 fullerene

NASA Astrophysics Data System (ADS)

Wang, Xiao-Qian

2010-10-01

We have studied the structural and electronic characteristics of a volleyball-shaped B80 cage using first-principles density-functional calculations. In contrast to the popularly ratified “magic” B80 buckyball with 20 hexagonal pyramids and 12 hollow pentagons, the volleyball-shaped B80 constitutes 12 pentagonal pyramids, 8 hexagonal pyramids, and 12 hollow hexagons. The B80 volleyball is markedly more stable than the previously assumed magic B80 buckyball, which is attributed to the improved aromaticity associated with the distinct configuration.

Structure and energetics of carbon, hexagonal boron nitride, and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

NASA Astrophysics Data System (ADS)

Siahlo, Andrei I.; Poklonski, Nikolai A.; Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M.; Vyrko, Sergey A.; Knizhnik, Andrey A.; Lozovik, Yurii E.

2018-03-01

Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.

Evidence of Cholesterol Accumulated in High Curvature Regions: Implication ot the Curvature Elastic Energy for Lipid Mixtures

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

Wang,W.; Yang, L.; Huang, H.

2007-01-01

Recent experiments suggested that cholesterol and other lipid components of high negative spontaneous curvature facilitate membrane fusion. This is taken as evidence supporting the stalk-pore model of membrane fusion in which the lipid bilayers go through intermediate structures of high curvature. How do the high-curvature lipid components lower the free energy of the curved structure? Do the high-curvature lipid components modify the average spontaneous curvature of the relevant monolayer, thereby facilitate its bending, or do the lipid components redistribute in the curved structure so as to lower the free energy? This question is fundamental to the curvature elastic energy formore » lipid mixtures. Here we investigate the lipid distribution in a monolayer of a binary lipid mixture before and after bending, or more precisely in the lamellar, hexagonal, and distorted hexagonal phases. The lipid mixture is composed of 2:1 ratio of brominated di18:0PC and cholesterol. Using a newly developed procedure for the multiwavelength anomalous diffraction method, we are able to isolate the bromine distribution and reconstruct the electron density distribution of the lipid mixture in the three phases. We found that the lipid distribution is homogenous and uniform in the lamellar and hexagonal phases. But in the distorted hexagonal phase, the lipid monolayer has nonuniform curvature, and cholesterol almost entirely concentrates in the high curvature region. This finding demonstrates that the association energies between lipid molecules vary with the curvature of membrane. Thus, lipid components in a mixture may redistribute under conditions of nonuniform curvature, such as in the stalk structure. In such cases, the spontaneous curvature depends on the local lipid composition and the free energy minimum is determined by lipid distribution as well as curvature.« less

Investigation on the formation of lonsdaleite from graphite

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

Greshnyakov, V. A.; Belenkov, E. A., E-mail: belenkov@csu.ru

2017-02-15

Structural stability and the possible pathways to experimental formation of lonsdaleite—a hexagonal 2H polytype of diamond—have been studied in the framework of the density functional theory (DFT). It is established that the structural transformation of orthorhombic Cmmm graphite to 2H polytype of diamond must take place at a pressure of 61 GPa, while the formation of lonsdaleite from hexagonal P6/mmm graphite must take place at 56 GPa. The minimum potential barrier height separating the 2H polytype state from graphite is only 0.003 eV/atom smaller than that for the cubic diamond. The high potential barrier is indicative of the possibility ofmore » stable existence of the hexagonal diamond under normal conditions. In this work, we have also analyzed the X-ray diffraction and electron-microscopic data available for nanodiamonds found in meteorite impact craters in search for the presence of hexagonal diamond. Results of this analysis showed that pure 3C and 2H polytypes are not contained in the carbon materials of impact origin, the structure of nanocrystals found representing diamonds with randomly packed layers. The term “lonsdaleite,” used to denote carbon materials found in meteorite impact craters and diamond crystals with 2H polytype structure, is rather ambiguous, since no pure hexagonal diamond has been identified in carbon phases found at meteorite fall sites.« less

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2018-06-01

By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex three-dimensional periodically ordered cluster phases such as lamellae, two-dimensional hexagonally packed cylinders, gyroid structures, or spherical micelles. While the bulk phase behavior has been studied extensively in earlier work, in this paper we focus on such structures confined between planar repulsive walls under shear flow. For sufficiently high shear rates, we observe that microphase separation can become fully suppressed. For lower shear rates, however, we find that, e.g., the gyroid structure undergoes a kinetic phase transition to a hexagonally packed cylindrical phase, which is found experimentally and theoretically in amphiphilic block copolymer systems. As such, besides the known similarities between the latter and colloidal systems regarding the equilibrium phase behavior, our work reveals further intriguing nonequilibrium relations between copolymer melts and colloidal fluids with competing interactions.

Spin-density wave state in simple hexagonal graphite

NASA Astrophysics Data System (ADS)

Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.

2018-02-01

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.

Ag-NP@Ge-nanotaper/Si-micropillar ordered arrays as ultrasensitive and uniform surface enhanced Raman scattering substrates

NASA Astrophysics Data System (ADS)

Liu, Jing; Meng, Guowen; Li, Zhongbo; Huang, Zhulin; Li, Xiangdong

2015-10-01

Surface-enhanced Raman scattering (SERS) is considered to be an excellent candidate for analytical detection schemes, because of its molecular specificity, rapid response and high sensitivity. Here, SERS-substrates of Ag-nanoparticle (Ag-NP) decorated Ge-nanotapers grafted on hexagonally ordered Si-micropillar (denoted as Ag-NP@Ge-nanotaper/Si-micropillar) arrays are fabricated via a combinatorial process of two-step etching to achieve hexagonal Si-micropillar arrays, chemical vapor deposition of flocky Ge-nanotapers on each Si-micropillar and decoration of Ag-NPs onto the Ge-nanotapers through galvanic displacement. With high density three-dimensional (3D) ``hot spots'' created from the large quantities of the neighboring Ag-NPs and large-scale uniform morphology, the hierarchical Ag-NP@Ge-nanotaper/Si-micropillar arrays exhibit strong and reproducible SERS activity. Using our hierarchical 3D SERS-substrates, both methyl parathion (a commonly used pesticide) and PCB-2 (one congener of highly toxic polychlorinated biphenyls) with concentrations down to 10-7 M and 10-5 M have been detected respectively, showing great potential in SERS-based rapid trace-level detection of toxic organic pollutants in the environment.Surface-enhanced Raman scattering (SERS) is considered to be an excellent candidate for analytical detection schemes, because of its molecular specificity, rapid response and high sensitivity. Here, SERS-substrates of Ag-nanoparticle (Ag-NP) decorated Ge-nanotapers grafted on hexagonally ordered Si-micropillar (denoted as Ag-NP@Ge-nanotaper/Si-micropillar) arrays are fabricated via a combinatorial process of two-step etching to achieve hexagonal Si-micropillar arrays, chemical vapor deposition of flocky Ge-nanotapers on each Si-micropillar and decoration of Ag-NPs onto the Ge-nanotapers through galvanic displacement. With high density three-dimensional (3D) ``hot spots'' created from the large quantities of the neighboring Ag-NPs and large-scale uniform morphology, the hierarchical Ag-NP@Ge-nanotaper/Si-micropillar arrays exhibit strong and reproducible SERS activity. Using our hierarchical 3D SERS-substrates, both methyl parathion (a commonly used pesticide) and PCB-2 (one congener of highly toxic polychlorinated biphenyls) with concentrations down to 10-7 M and 10-5 M have been detected respectively, showing great potential in SERS-based rapid trace-level detection of toxic organic pollutants in the environment. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06001j

Epitaxial growth and photoluminescence of hexagonal CdS 1- xSe x alloy films

NASA Astrophysics Data System (ADS)

Grün, M.; Gerlach, H.; Breitkopf, Th.; Hetterich, M.; Reznitsky, A.; Kalt, H.; Klingshirn, C.

1995-01-01

CdSSe ternary alloy films were grown on GaAs(111) by hot-wall beam epitaxy. The hexagonal crystal phase is obtained. The composition varies from 0 to 40% selenium. Luminescence spectroscopy at low temperatures shows a dominant effect by alloy disorder. Localization of carriers, for example, is still observed at a pulsed optical excitation density of 6 mJ/cm 2. The overall quality of the CdSSe films is sufficient to use them as buffer layers for the growth of hexagonal superlattices.

High-Performance Polymers Sandwiched with Chemical Vapor Deposited Hexagonal Boron Nitrides as Scalable High-Temperature Dielectric Materials.

PubMed

Azizi, Amin; Gadinski, Matthew R; Li, Qi; AlSaud, Mohammed Abu; Wang, Jianjun; Wang, Yi; Wang, Bo; Liu, Feihua; Chen, Long-Qing; Alem, Nasim; Wang, Qing

2017-09-01

Polymer dielectrics are the preferred materials of choice for power electronics and pulsed power applications. However, their relatively low operating temperatures significantly limit their uses in harsh-environment energy storage devices, e.g., automobile and aerospace power systems. Herein, hexagonal boron nitride (h-BN) films are prepared from chemical vapor deposition (CVD) and readily transferred onto polyetherimide (PEI) films. Greatly improved performance in terms of discharged energy density and charge-discharge efficiency is achieved in the PEI sandwiched with CVD-grown h-BN films at elevated temperatures when compared to neat PEI films and other high-temperature polymer and nanocomposite dielectrics. Notably, the h-BN-coated PEI films are capable of operating with >90% charge-discharge efficiencies and delivering high energy densities, i.e., 1.2 J cm -3 , even at a temperature close to the glass transition temperature of polymer (i.e., 217 °C) where pristine PEI almost fails. Outstanding cyclability and dielectric stability over a straight 55 000 charge-discharge cycles are demonstrated in the h-BN-coated PEI at high temperatures. The work demonstrates a general and scalable pathway to enable the high-temperature capacitive energy applications of a wide range of engineering polymers and also offers an efficient method for the synthesis and transfer of 2D nanomaterials at the scale demanded for applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO{sub 3} compound: A density functional theory study

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

Sousa, A. M.; Coutinho, W. S.; Lima, A. F.

2015-02-21

We have investigated the structural, bonding, and electronic properties of both ferroelectric (FE) and paraelectric (PE) phases of the hexagonal LuMnO{sub 3} compound using calculations based on density functional theory. The structural properties have been determined by employing the generalized gradient approximation with Perdew-Burke-Ernzerhof and Wu-Cohen parameterization. The bonding and electronic properties have been treated by recently developed modified Becke-Johnson exchange potential, which succeeded to open a band gap for both PE and FE phases, in agreement with experimental predictions. The Bader’s topological analysis of electronic density showed that the character of the Lu–O axial bonds changes when the crystalmore » exhibits the PE → FE structural transition. This fact is in agreement with experimental findings. The covalent character of the Lu–O bond significantly increases due to orbital hybridization between the Lu 5d{sub z}{sup 2} and O 2p{sub z}-states. This bonding mechanism causes the ferroelectricity in the hexagonal LuMnO{sub 3} compound.« less

Uniaxial ferromagnetism of local uranium moments in hexagonal UBeGe

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Communication: Disorder-suppressed vibrational relaxation in vapor-deposited high-density amorphous ice

NASA Astrophysics Data System (ADS)

Shalit, Andrey; Perakis, Fivos; Hamm, Peter

2014-04-01

We apply two-dimensional infrared spectroscopy to differentiate between the two polyamorphous forms of glassy water, low-density (LDA) and high-density (HDA) amorphous ices, that were obtained by slow vapor deposition at 80 and 11 K, respectively. Both the vibrational lifetime and the bandwidth of the 1-2 transition of the isolated OD stretch vibration of HDO in H2O exhibit characteristic differences when comparing hexagonal (Ih), LDA, and HDA ices, which we attribute to the different local structures - in particular the presence of interstitial waters in HDA ice - that cause different delocalization lengths of intermolecular phonon degrees of freedom. Moreover, temperature dependent measurements show that the vibrational lifetime closely follows the structural transition between HDA and LDA phases.

Multilayer DNA origami packed on hexagonal and hybrid lattices.

PubMed

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

2012-01-25

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

Growth of High-Density Zinc Oxide Nanorods on Porous Silicon by Thermal Evaporation

PubMed Central

Rusli, Nurul Izni; Tanikawa, Masahiro; Mahmood, Mohamad Rusop; Yasui, Kanji; Hashim, Abdul Manaf

2012-01-01

The formation of high-density zinc oxide (ZnO) nanorods on porous silicon (PS) substrates at growth temperatures of 600–1000 °C by a simple thermal evaporation of zinc (Zn) powder in the presence of oxygen (O2) gas was systematically investigated. The high-density growth of ZnO nanorods with (0002) orientation over a large area was attributed to the rough surface of PS, which provides appropriate planes to promote deposition of Zn or ZnOx seeds as nucleation sites for the subsequent growth of ZnO nanorods. The geometrical morphologies of ZnO nanorods are determined by the ZnOx seed structures, i.e., cluster or layer structures. The flower-like hexagonal-faceted ZnO nanorods grown at 600 °C seem to be generated from the sparsely distributed ZnOx nanoclusters. Vertically aligned hexagonal-faceted ZnO nanorods grown at 800 °C may be inferred from the formation of dense arrays of ZnOx clusters. The formation of disordered ZnO nanorods formed at 1000 °C may due to the formation of a ZnOx seed layer. The growth mechanism involved has been described by a combination of self-catalyzed vapor-liquid-solid (VLS) and vapor-solid (VS) mechanism. The results suggest that for a more precise study on the growth of ZnO nanostructures involving the introduction of seeds, the initial seed structures must be taken into account given their significant effects.

Hexagonal boron nitride intercalated multi-layer graphene: a possible ultimate solution to ultra-scaled interconnect technology

NASA Astrophysics Data System (ADS)

Li, Yong-Jun; Sun, Qing-Qing; Chen, Lin; Zhou, Peng; Wang, Peng-Fei; Ding, Shi-Jin; Zhang, David Wei

2012-03-01

We proposed intercalation of hexagonal boron nitride (hBN) in multilayer graphene to improve its performance in ultra-scaled interconnects for integrated circuit. The effect of intercalated hBN layer in bilayer graphene is investigated using non-equilibrium Green's functions. We find the hBN intercalated bilayer graphene exhibit enhanced transport properties compared with pristine bilayer ones, and the improvement is attributed to suppression of interlayer scattering and good planar bonding condition of inbetween hBN layer. Based on these results, we proposed a via structure that not only benefits from suppressed interlayer scattering between multilayer graphene, but also sustains the unique electrical properties of graphene when many graphene layers are stacking together. The ideal current density across the structure can be as high as 4.6×109 A/cm2 at 1V, which is very promising for the future high-performance interconnect.

Moiré-Modulated Conductance of Hexagonal Boron Nitride Tunnel Barriers.

PubMed

Summerfield, Alex; Kozikov, Aleksey; Cheng, Tin S; Davies, Andrew; Cho, Yong-Jin; Khlobystov, Andrei N; Mellor, Christopher J; Foxon, C Thomas; Watanabe, Kenji; Taniguchi, Takashi; Eaves, Laurence; Novoselov, Kostya S; Novikov, Sergei V; Beton, Peter H

2018-06-27

Monolayer hexagonal boron nitride (hBN) tunnel barriers investigated using conductive atomic force microscopy reveal moiré patterns in the spatial maps of their tunnel conductance consistent with the formation of a moiré superlattice between the hBN and an underlying highly ordered pyrolytic graphite (HOPG) substrate. This variation is attributed to a periodc modulation of the local density of states and occurs for both exfoliated hBN barriers and epitaxially grown layers. The epitaxial barriers also exhibit enhanced conductance at localized subnanometer regions which are attributed to exposure of the substrate to a nitrogen plasma source during the high temperature growth process. Our results show clearly a spatial periodicity of tunnel current due to the formation of a moiré superlattice and we argue that this can provide a mechanism for elastic scattering of charge carriers for similar interfaces embedded in graphene/hBN resonant tunnel diodes.

Atomic scale modelling of hexagonal structured metallic fission product alloys

PubMed Central

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

2015-01-01

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

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

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

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk

2015-05-14

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

Charge Structure and Counterion Distribution in Hexagonal DNA Liquid Crystal

PubMed Central

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

2007-01-01

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

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

PubMed

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

2016-05-11

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

Random oriented hexagonal nickel hydroxide nanoplates grown on graphene as binder free anode for lithium ion battery with high capacity

NASA Astrophysics Data System (ADS)

Du, Yingjie; Ma, Hu; Guo, Mingxuan; Gao, Tie; Li, Haibo

2018-05-01

In this work, two-step method has been employed to prepare random oriented hexagonal hydroxide nanoplates on graphene (Ni(OH)2@G) as binder free anode for lithium ion battery (LIB) with high capacity. The morphology, microstructure, crystal phase and elemental bonding have been characterized. When evaluated as anode for LIB, the Ni(OH)2@G exhibited high initial discharge capacity of 1318 mAh/g at the current density of 50 mA/g. After 80 cycles, the capacity was maintained at 834 mAh/g, implying 63.3% remaining. Even the charge rate was increased to 2000 mA/g, an impressive capacity of 141 mAh/g can be obtained, indicating good rate capability. The superior LIB behavior of Ni(OH)2@G is ascribed to the excellent combination between Ni(OH)2 nanoplates and graphene via both covalent chemical bonding and van der Waals interactions.

Phase diagram and polarization of stable phases of (Ga1- x In x )2O3

NASA Astrophysics Data System (ADS)

Maccioni, Maria Barbara; Fiorentini, Vincenzo

2016-04-01

The full phase diagram of (Ga1- x In x )2O3 is obtained theoretically. The phases competing for the ground state are monoclinic β (low x), hexagonal (x ˜ 0.5), and bixbyite (large x). Three disconnected mixing regions interlace with two distinct phase-separation regions, and at x ˜ 0.5, the coexistence of hexagonal and β alloys with phase-separated binary components is expected. We also explore the permanent polarization of the phases, but none of them are polar. On the other hand, we find that ɛ-Ga2O3, which was stabilized in recent experiments, is pyroelectric with a large polarization and piezoelectric coupling, and could be used to produce high-density electron gases at interfaces.

Single photon emission from plasma treated 2D hexagonal boron nitride.

PubMed

Xu, Zai-Quan; Elbadawi, Christopher; Tran, Toan Trong; Kianinia, Mehran; Li, Xiuling; Liu, Daobin; Hoffman, Timothy B; Nguyen, Minh; Kim, Sejeong; Edgar, James H; Wu, Xiaojun; Song, Li; Ali, Sajid; Ford, Mike; Toth, Milos; Aharonovich, Igor

2018-05-03

Artificial atomic systems in solids are becoming increasingly important building blocks in quantum information processing and scalable quantum nanophotonic networks. Amongst numerous candidates, 2D hexagonal boron nitride has recently emerged as a promising platform hosting single photon emitters. Here, we report a number of robust plasma and thermal annealing methods for fabrication of emitters in tape-exfoliated hexagonal boron nitride (hBN) crystals. A two-step process comprising Ar plasma etching and subsequent annealing in Ar is highly robust, and yields an eight-fold increase in the concentration of emitters in hBN. The initial plasma-etching step generates emitters that suffer from blinking and bleaching, whereas the two-step process yields emitters that are photostable at room temperature with emission wavelengths greater than ∼700 nm. Density functional theory modeling suggests that the emitters might be associated with defect complexes that contain oxygen. This is further confirmed by generating the emitters via annealing hBN in air. Our findings advance the present understanding of the structure of quantum emitters in hBN and enhance the nanofabrication toolkit needed to realize integrated quantum nanophotonic circuits.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

Large-Scale Structure and Hyperuniformity of Amorphous Ices

NASA Astrophysics Data System (ADS)

Martelli, Fausto; Torquato, Salvatore; Giovambattista, Nicolas; Car, Roberto

2017-09-01

We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous ice (LDA) and hexagonal ice to produce high-density amorphous ice (HDA). Both HDA and LDA are nearly hyperuniform; i.e., they are characterized by an anomalous suppression of large-scale density fluctuations. By contrast, in correspondence with the nonequilibrium phase transitions to HDA, the presence of structural heterogeneities strongly suppresses the hyperuniformity and the system becomes hyposurficial (devoid of "surface-area fluctuations"). Our investigation challenges the largely accepted "frozen-liquid" picture, which views glasses as structurally arrested liquids. Beyond implications for water, our findings enrich our understanding of pressure-induced structural transformations in glasses.

Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube

PubMed Central

Nomura, Kentaro; Kaneko, Toshihiro; Bai, Jaeil; Francisco, Joseph S.; Yasuoka, Kenji; Zeng, Xiao Cheng

2017-01-01

Possible transition between two phases of supercooled liquid water, namely the low- and high-density liquid water, has been only predicted to occur below 230 K from molecular dynamics (MD) simulation. However, such a phase transition cannot be detected in the laboratory because of the so-called “no-man’s land” under deeply supercooled condition, where only crystalline ices have been observed. Here, we show MD simulation evidence that, inside an isolated carbon nanotube (CNT) with a diameter of 1.25 nm, both low- and high-density liquid water states can be detected near ambient temperature and above ambient pressure. In the temperature–pressure phase diagram, the low- and high-density liquid water phases are separated by the hexagonal ice nanotube (hINT) phase, and the melting line terminates at the isochore end point near 292 K because of the retracting melting line from 292 to 278 K. Beyond the isochore end point (292 K), low- and high-density liquid becomes indistinguishable. When the pressure is increased from 10 to 600 MPa along the 280-K isotherm, we observe that water inside the 1.25-nm-diameter CNT can undergo low-density liquid to hINT to high-density liquid reentrant first-order transitions. PMID:28373562

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

PubMed

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

2014-11-11

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

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.

The stress intensity factors for a periodic array of interacting coplanar penny-shaped cracks

PubMed Central

Lekesiz, Huseyin; Katsube, Noriko; Rokhlin, Stanislav I.; Seghi, Robert R.

2013-01-01

The effect of crack interactions on stress intensity factors is examined for a periodic array of coplanar penny-shaped cracks. Kachanov’s approximate method for crack interactions (Int. J. Solid. Struct. 1987; 23(1):23–43) is employed to analyze both hexagonal and square crack configurations. In approximating crack interactions, the solution converges when the total truncation number of the cracks is 109. As expected, due to high density packing crack interaction in the hexagonal configuration is stronger than that in the square configuration. Based on the numerical results, convenient fitting equations for quick evaluation of the mode I stress intensity factors are obtained as a function of crack density and angle around the crack edge for both crack configurations. Numerical results for the mode II and III stress intensity factors are presented in the form of contour lines for the case of Poisson’s ratio ν =0.3. Possible errors for these problems due to Kachanov’s approximate method are estimated. Good agreement is observed with the limited number of results available in the literature and obtained by different methods. PMID:27175035

Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?

PubMed

Kang, Seoung-Hun; Kim, Gunn; Kwon, Young-Kyun

2015-02-21

Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of carbon nanotubes, compared with the use of conventional substrates such as SiO2. We further show that even the hexagonal boron nitride with some defects can show better performance as a substrate. Our calculations, on the other hand, also suggest that some defective boron nitride layers with a monovacancy and a nickel impurity could bring about poor device behavior since the imperfections impair electrical conductivity due to residual scattering under an applied electric field.

Enhanced optoelectronic performances of vertically aligned hexagonal boron nitride nanowalls-nanocrystalline diamond heterostructures

NASA Astrophysics Data System (ADS)

Sankaran, Kamatchi Jothiramalingam; Hoang, Duc Quang; Kunuku, Srinivasu; Korneychuk, Svetlana; Turner, Stuart; Pobedinskas, Paulius; Drijkoningen, Sien; van Bael, Marlies K.; D' Haen, Jan; Verbeeck, Johan; Leou, Keh-Chyang; Lin, I.-Nan; Haenen, Ken

2016-07-01

Field electron emission (FEE) properties of vertically aligned hexagonal boron nitride nanowalls (hBNNWs) grown on Si have been markedly enhanced through the use of nitrogen doped nanocrystalline diamond (nNCD) films as an interlayer. The FEE properties of hBNNWs-nNCD heterostructures show a low turn-on field of 15.2 V/μm, a high FEE current density of 1.48 mA/cm2 and life-time up to a period of 248 min. These values are far superior to those for hBNNWs grown on Si substrates without the nNCD interlayer, which have a turn-on field of 46.6 V/μm with 0.21 mA/cm2 FEE current density and life-time of 27 min. Cross-sectional TEM investigation reveals that the utilization of the diamond interlayer circumvented the formation of amorphous boron nitride prior to the growth of hexagonal boron nitride. Moreover, incorporation of carbon in hBNNWs improves the conductivity of hBNNWs. Such a unique combination of materials results in efficient electron transport crossing nNCD-to-hBNNWs interface and inside the hBNNWs that results in enhanced field emission of electrons. The prospective application of these materials is manifested by plasma illumination measurements with lower threshold voltage (370 V) and longer life-time, authorizing the role of hBNNWs-nNCD heterostructures in the enhancement of electron emission.

In-Doped ZnO Hexagonal Stepped Nanorods and Nanodisks as Potential Scaffold for Highly-Sensitive Phenyl Hydrazine Chemical Sensors.

PubMed

Umar, Ahmad; Kim, Sang Hoon; Kumar, Rajesh; Al-Assiri, Mohammad S; Al-Salami, A E; Ibrahim, Ahmed A; Baskoutas, Sotirios

2017-11-21

Herein, we report the growth of In-doped ZnO (IZO) nanomaterials, i.e., stepped hexagonal nanorods and nanodisks by the thermal evaporation process using metallic zinc and indium powders in the presence of oxygen. The as-grown IZO nanomaterials were investigated by several techniques in order to examine their morphological, structural, compositional and optical properties. The detailed investigations confirmed that the grown nanomaterials, i.e., nanorods and nanodisks possess well-crystallinity with wurtzite hexagonal phase and grown in high density. The room-temperature PL spectra exhibited a suppressed UV emissions with strong green emissions for both In-doped ZnO nanomaterials, i.e., nanorods and nanodisks. From an application point of view, the grown IZO nanomaterials were used as a potential scaffold to fabricate sensitive phenyl hydrazine chemical sensors based on the I-V technique. The observed sensitivities of the fabricated sensors based on IZO nanorods and nanodisks were 70.43 μA·mM -1 cm -2 and 130.18 μA·mM -1 cm -2 , respectively. For both the fabricated sensors, the experimental detection limit was 0.5 μM, while the linear range was 0.5 μM-5.0 mM. The observed results revealed that the simply grown IZO nanomaterials could efficiently be used to fabricate highly sensitive chemical sensors.

Chemical Interaction-Guided, Metal-Free Growth of Large-Area Hexagonal Boron Nitride on Silicon-Based Substrates.

PubMed

Behura, Sanjay; Nguyen, Phong; Debbarma, Rousan; Che, Songwei; Seacrist, Michael R; Berry, Vikas

2017-05-23

Hexagonal boron nitride (h-BN) is an ideal platform for interfacing with two-dimensional (2D) nanomaterials to reduce carrier scattering for high-quality 2D electronics. However, scalable, transfer-free growth of hexagonal boron nitride (h-BN) remains a challenge. Currently, h-BN-based 2D heterostructures require exfoliation or chemical transfer of h-BN grown on metals resulting in small areas or significant interfacial impurities. Here, we demonstrate a surface-chemistry-influenced transfer-free growth of large-area, uniform, and smooth h-BN directly on silicon (Si)-based substrates, including Si, silicon nitride (Si 3 N 4 ), and silicon dioxide (SiO 2 ), via low-pressure chemical vapor deposition. The growth rates increase with substrate electronegativity, Si < Si 3 N 4 < SiO 2 , consistent with the adsorption rates calculated for the precursor molecules via atomistic molecular dynamics simulations. Under graphene with high grain density, this h-BN film acts as a polymer-free, planar-dielectric interface increasing carrier mobility by 3.5-fold attributed to reduced surface roughness and charged impurities. This single-step, chemical interaction guided, metal-free growth mechanism of h-BN for graphene heterostructures establishes a potential pathway for the design of complex and integrated 2D-heterostructured circuitry.

Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Oreshonkov, A. S.; Roginskii, E. M.; Krylov, A. S.; Ershov, A. A.; Voronov, V. N.

2018-06-01

Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm‑1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

Seed/catalyst-free vertical growth of high-density electrodeposited zinc oxide nanostructures on a single-layer graphene

NASA Astrophysics Data System (ADS)

Aziz, Nur Suhaili Abd; Mahmood, Mohamad Rusop; Yasui, Kanji; Hashim, Abdul Manaf

2014-02-01

We report the seed/catalyst-free vertical growth of high-density electrodeposited ZnO nanostructures on a single-layer graphene. The absence of hexamethylenetetramine (HMTA) and heat has resulted in the formation of nanoflake-like ZnO structure. The results show that HMTA and heat are needed to promote the formation of hexagonal ZnO nanostructures. The applied current density plays important role in inducing the growth of ZnO on graphene as well as in controlling the shape, size, and density of ZnO nanostructures. High density of vertically aligned ZnO nanorods comparable to other methods was obtained. The quality of the ZnO nanostructures also depended strongly on the applied current density. The growth mechanism was proposed. According to the growth timing chart, the growth seems to involve two stages which are the formation of ZnO nucleation and the enhancement of the vertical growth of nanorods. ZnO/graphene hybrid structure provides several potential applications in electronics and optoelectronics such as photovoltaic devices, sensing devices, optical devices, and photodetectors.

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

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range frommore » −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.« less

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.

A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes.

PubMed

Wang, Zhongwu; Zhao, Yusheng; Tait, Kimberly; Liao, Xiaozhou; Schiferl, David; Zha, Changsheng; Downs, Robert T; Qian, Jiang; Zhu, Yuntian; Shen, Tongde

2004-09-21

A quenchable superhard high-pressure carbon phase was synthesized by cold compression of carbon nanotubes. Carbon nanotubes were placed in a diamond anvil cell, and x-ray diffraction measurements were conducted to pressures of approximately 100 GPa. A hexagonal carbon phase was formed at approximately 75 GPa and preserved at room conditions. X-ray and transmission electron microscopy electron diffraction, as well as Raman spectroscopy at ambient conditions, explicitly indicate that this phase is a sp(3)-rich hexagonal carbon polymorph, rather than hexagonal diamond. The cell parameters were refined to a(0) = 2.496(4) A, c(0) = 4.123(8) A, and V(0) = 22.24(7) A (3). There is a significant ratio of defects in this nonhomogeneous sample that contains regions with different stacking faults. In addition to the possibly existing amorphous carbon, an average density was estimated to be 3.6 +/- 0.2 g/cm(3), which is at least compatible to that of diamond (3.52 g/cm(3)). The bulk modulus was determined to be 447 GPa at fixed K' identical with 4, slightly greater than the reported value for diamond of approximately 440-442 GPa. An indented mark, along with radial cracks on the diamond anvils, demonstrates that this hexagonal carbon is a superhard material, at least comparable in hardness to cubic diamond.

A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes

PubMed Central

Wang, Zhongwu; Zhao, Yusheng; Tait, Kimberly; Liao, Xiaozhou; Schiferl, David; Zha, Changsheng; Downs, Robert T.; Qian, Jiang; Zhu, Yuntian; Shen, Tongde

2004-01-01

A quenchable superhard high-pressure carbon phase was synthesized by cold compression of carbon nanotubes. Carbon nanotubes were placed in a diamond anvil cell, and x-ray diffraction measurements were conducted to pressures of ≈100 GPa. A hexagonal carbon phase was formed at ≈75 GPa and preserved at room conditions. X-ray and transmission electron microscopy electron diffraction, as well as Raman spectroscopy at ambient conditions, explicitly indicate that this phase is a sp3-rich hexagonal carbon polymorph, rather than hexagonal diamond. The cell parameters were refined to a0 = 2.496(4) Å, c0 = 4.123(8) Å, and V0 = 22.24(7) Å 3. There is a significant ratio of defects in this nonhomogeneous sample that contains regions with different stacking faults. In addition to the possibly existing amorphous carbon, an average density was estimated to be 3.6 ± 0.2 g/cm3, which is at least compatible to that of diamond (3.52 g/cm3). The bulk modulus was determined to be 447 GPa at fixed K′≡4, slightly greater than the reported value for diamond of ≈440–442 GPa. An indented mark, along with radial cracks on the diamond anvils, demonstrates that this hexagonal carbon is a superhard material, at least comparable in hardness to cubic diamond. PMID:15361581

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

NASA Technical Reports Server (NTRS)

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

1978-01-01

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

Toward achieving flexible and high sensitivity hexagonal boron nitride neutron detectors

NASA Astrophysics Data System (ADS)

Maity, A.; Grenadier, S. J.; Li, J.; Lin, J. Y.; Jiang, H. X.

2017-07-01

Hexagonal boron nitride (h-BN) detectors have demonstrated the highest thermal neutron detection efficiency to date among solid-state neutron detectors at about 51%. We report here the realization of h-BN neutron detectors possessing one order of magnitude enhancement in the detection area but maintaining an equal level of detection efficiency of previous achievement. These 3 mm × 3 mm detectors were fabricated from 50 μm thick freestanding and flexible 10B enriched h-BN (h-10BN) films, grown by metal organic chemical vapor deposition followed by mechanical separation from sapphire substrates. Mobility-lifetime results suggested that holes are the majority carriers in unintentionally doped h-BN. The detectors were tested under thermal neutron irradiation from californium-252 (252Cf) moderated by a high density polyethylene moderator. A thermal neutron detection efficiency of ˜53% was achieved at a bias voltage of 200 V. Conforming to traditional solid-state detectors, the realization of h-BN epilayers with enhanced electrical transport properties is the key to enable scaling up the device sizes. More specifically, the present results revealed that achieving an electrical resistivity of greater than 1014 Ωṡcm and a leakage current density of below 3 × 10-10 A/cm2 is needed to fabricate large area h-BN detectors and provided guidance for achieving high sensitivity solid state neutron detectors based on h-BN.

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.

Visible-blind ultraviolet photodetectors on porous silicon carbide substrates

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

Naderi, N.; Hashim, M.R., E-mail: roslan@usm.my

2013-06-01

Highlights: • Highly reliable UV detectors are fabricated on porous silicon carbide substrates. • The optical properties of samples are enhanced by increasing the current density. • The optimized sample exhibits enhanced sensitivity to the incident UV radiation. - Abstract: Highly reliable visible-blind ultraviolet (UV) photodetectors were successfully fabricated on porous silicon carbide (PSC) substrates. High responsivity and high photoconductive gain were observed in a metal–semiconductor–metal ultraviolet photodetector that was fabricated on an optimized PSC substrate. The PSC samples were prepared via the UV-assisted photo-electrochemical etching of an n-type hexagonal silicon carbide (6H-SiC) substrate using different etching current densities. Themore » optical results showed that the current density is an outstanding etching parameter that controls the porosity and uniformity of PSC substrates. A highly porous substrate was synthesized using a suitable etching current density to enhance its light absorption, thereby improving the sensitivity of UV detector with this substrate. The electrical characteristics of fabricated devices on optimized PSC substrates exhibited enhanced sensitivity and responsivity to the incident radiation.« less

Composition of the Earth's inner core from high-pressure sound velocity measurements in Fe-Ni-Si alloys

NASA Astrophysics Data System (ADS)

Antonangeli, Daniele; Siebert, Julien; Badro, James; Farber, Daniel L.; Fiquet, Guillaume; Morard, Guillaume; Ryerson, Frederick J.

2010-06-01

We performed room-temperature sound velocity and density measurements on a polycrystalline alloy, Fe0.89Ni0.04Si0.07, in the hexagonal close-packed (hcp) phase up to 108 GPa. Over the investigated pressure range the aggregate compressional sound velocity is ∼ 9% higher than in pure iron at the same density. The measured aggregate compressional (VP) and shear (VS) sound velocities, extrapolated to core densities and corrected for anharmonic temperature effects, are compared with seismic profiles. Our results provide constraints on the silicon abundance in the core, suggesting a model that simultaneously matches the primary seismic observables, density, P-wave and S-wave velocities, for an inner core containing 4 to 5 wt.% of Ni and 1 to 2 wt.% of Si.

Epitaxial Garnets and Hexagonal Ferrites.

DTIC Science & Technology

1983-12-01

operating at frequencies between 1 GHz and 25 GHz. 2. Investigate LPE growth of lithium ferrite with the objective of preparing low-loss, large area films ...and hexagonal ferrites when the series of contracts began in 1975. At that time the liquid phase epitaxy method for growth of magnetic garnet films ...principal interest in epitaxial garnets was for magnetic bubble memories. For this Uapplication the films had to be about 3pm thick with low defect density

Optical Temperature Sensor Based on Infrared Excited Green Upconversion Emission in Hexagonal Phase NaLuF4:Yb3+/Er3+ Nanorods.

PubMed

Li, Dongyu; Tian, Linlin; Huang, Zhen; Shao, Lexi; Quan, Jun; Wang, Yuxiao

2016-04-01

Hexagonal phase NaLuF4:Yb3+/Er3+ nanorods were synthesized hydrothermally. An analysis of the intense green upconversion emissions at 525 nm and 550 nm in hexagonal phase NaLuF4:Yb3/+Er3+ nanorods under excitation power density of 4.2 W/cm2 available from a diode laser emitting at 976 nm, have been undertaken. Fluorescence intensity ratio (FIR) variation of temperature-sensitive green upconversion emissions at 525 nm and 550 nm in this material was recorded in the physiological range from 295 to 343 K. The maximum sensitivity derived from the FIR technique of the green upconversion emissions is approximately 0.0044 K-1. Experimental results implied that hexagonal phase NaLuF4:Yb3/+Er3+ nanorods was a potential candidate for optical temperature sensor.

Magnetic anisotropy in antiferromagnetic hexagonal MnTe

NASA Astrophysics Data System (ADS)

Kriegner, D.; Reichlova, H.; Grenzer, J.; Schmidt, W.; Ressouche, E.; Godinho, J.; Wagner, T.; Martin, S. Y.; Shick, A. B.; Volobuev, V. V.; Springholz, G.; Holý, V.; Wunderlich, J.; Jungwirth, T.; Výborný, K.

2017-12-01

Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on semiconducting epitaxial MnTe thin films together with density functional theory (DFT) calculations of the magnetic anisotropies. The easy axes of the magnetic moments within the hexagonal basal plane are determined to be along 〈1 1 ¯00 〉 directions. The spin-flop transition and concomitant repopulation of domains in strong magnetic fields is observed. Using epitaxially induced strain the onset of the spin-flop transition changes from ˜2 to ˜0.5 T for films grown on InP and SrF2 substrates, respectively.

Cone photoreceptor definition on adaptive optics retinal imaging

PubMed Central

Muthiah, Manickam Nick; Gias, Carlos; Chen, Fred Kuanfu; Zhong, Joe; McClelland, Zoe; Sallo, Ferenc B; Peto, Tunde; Coffey, Peter J; da Cruz, Lyndon

2014-01-01

Aims To quantitatively analyse cone photoreceptor matrices on images captured on an adaptive optics (AO) camera and assess their correlation to well-established parameters in the retinal histology literature. Methods High resolution retinal images were acquired from 10 healthy subjects, aged 20–35 years old, using an AO camera (rtx1, Imagine Eyes, France). Left eye images were captured at 5° of retinal eccentricity, temporal to the fovea for consistency. In three subjects, images were also acquired at 0, 2, 3, 5 and 7° retinal eccentricities. Cone photoreceptor density was calculated following manual and automated counting. Inter-photoreceptor distance was also calculated. Voronoi domain and power spectrum analyses were performed for all images. Results At 5° eccentricity, the cone density (cones/mm2 mean±SD) was 15.3±1.4×103 (automated) and 13.9±1.0×103 (manual) and the mean inter-photoreceptor distance was 8.6±0.4 μm. Cone density decreased and inter-photoreceptor distance increased with increasing retinal eccentricity from 2 to 7°. A regular hexagonal cone photoreceptor mosaic pattern was seen at 2, 3 and 5° of retinal eccentricity. Conclusions Imaging data acquired from the AO camera match cone density, intercone distance and show the known features of cone photoreceptor distribution in the pericentral retina as reported by histology, namely, decreasing density values from 2 to 7° of eccentricity and the hexagonal packing arrangement. This confirms that AO flood imaging provides reliable estimates of pericentral cone photoreceptor distribution in normal subjects. PMID:24729030

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

Removal Torque and Biofilm Accumulation at Two Dental Implant-Abutment Joints After Fatigue.

PubMed

Pereira, Jorge; Morsch, Carolina S; Henriques, Bruno; Nascimento, Rubens M; Benfatti, Cesar Am; Silva, Filipe S; López-López, José; Souza, Júlio Cm

2016-01-01

The aim of this study was to evaluate the removal torque and in vitro biofilm penetration at Morse taper and hexagonal implant-abutment joints after fatigue tests. Sixty dental implants were divided into two groups: (1) Morse taper and (2) external hexagon implant-abutment systems. Fatigue tests on the implant-abutment assemblies were performed at a normal force (FN) of 50 N at 1.2 Hz for 500,000 cycles in growth medium containing human saliva for 72 hours. Removal torque mean values (n = 10) were measured after fatigue tests. Abutments were then immersed in 1% protease solution in order to detach the biofilms for optical density and colony-forming unit (CFU/cm²) analyses. Groups of implant-abutment assemblies (n = 8) were cross-sectioned at 90 degrees relative to the plane of the implant-abutment joints for the microgap measurement by field-emission guns scanning electron microscopy. Mean values of removal torque on abutments were significantly lower for both Morse taper (22.1 ± 0.5 μm) and external hexagon (21.1 ± 0.7 μm) abutments after fatigue tests than those recorded without fatigue tests (respectively, 24 ± 0.5 μm and 24.8 ± 0.6 μm) in biofilm medium for 72 hours (P = .04). Mean values of microgap size for the Morse taper joints were statistically signicantly lower without fatigue tests (1.7 ± 0.4 μm) than those recorded after fatigue tests (3.2 ± 0.8 μm). Also, mean values of microgap size for external hexagon joints free of fatigue were statistically signicantly lower (1.5 ± 0.4 μm) than those recorded after fatigue tests (8.1 ± 1.7 μm) (P < .05). The optical density of biofilms and CFU mean values were lower on Morse taper abutments (Abs630nm at 0.06 and 2.9 × 10⁴ CFU/cm²) than that on external hexagon abutments (Abs630nm at 0.08 and 4.5 × 10⁴ CFU/cm²) (P = .01). The mean values of removal torque, microgap size, and biofilm density recorded at Morse taper joints were lower in comparison to those recorded at external hexagon implant-abutment joints after fatigue tests in a simulated oral environment for 72 hours.

Tailoring Graphene Morphology and Orientation on Cu(100), Cu(110), and Cu(111)

NASA Astrophysics Data System (ADS)

Jacobberger, Robert; Arnold, Michael

2013-03-01

Graphene CVD on Cu is phenomenologically complex, yielding diverse crystal morphologies, such as lobes, dendrites, stars, and hexagons, of various orientations. We present a comprehensive study of the evolution of these morphologies as a function of Cu surface orientation, pressure, H2:CH4, and nucleation density. Growth was studied on ultra-smooth, epitaxial Cu films inside Cu enclosures to minimize factors that normally complicate growth. With low H2:CH4, Mullins-Sekerka instabilities propagate to form dendrites, indicating transport limited growth. In LPCVD, the dendrites extend hundreds of microns in the 100, 111, and 110 directions on Cu(100), (110), and (111) and are perturbed by twin boundaries. In APCVD, multiple preferred dendrite orientations exist. With increasing H2:CH4, the dendritic nature of growth is suppressed. In LPCVD, square, rectangle, and hexagon crystals form on Cu(100), (110) and (111), reflecting the Cu crystallography. In APCVD, the morphology becomes hexagonal on each surface. If given ample time, every growth regime yields high-quality monolayers with D:G Raman ratio <0.1. The understanding gained here provides a framework to rationally tailor the graphene crystal morphology and orientation.

Adsorption and Dissociation of Molecular Oxygen on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Oxygen molecule adsorption on (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method. The most stable configuration corresponded to molecular dissociation with the oxygen atoms occupying neighboring three-fold hollow h3 sites. Chemisorption energies and adsorption geometries for the adsorbed species, and change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the oxygen molecule will be discussed. The effects of chemisorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level and the reaction barrier calculation for the dissociation of oxygen molecule to the most stable h3 sites will be discussed.

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

Electronic transport in heterostructures of chemical vapor deposited graphene and hexagonal boron nitride.

PubMed

Qi, Zhengqing John; Hong, Sung Ju; Rodríguez-Manzo, Julio A; Kybert, Nicholas J; Gudibande, Rajatesh; Drndić, Marija; Park, Yung Woo; Johnson, A T Charlie

2015-03-25

CVD graphene devices on stacked CVD hexagonal boron nitride (hBN) are demonstrated using a novel low-contamination transfer method, and their electrical performance is systematically compared to devices on SiO(2). An order of magnitude improvement in mobility, sheet resistivity, current density, and sustained power is reported when the oxide substrate is covered with five-layer CVD hBN. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystallization and properties of Sr-Ba aluminosilicate glass-ceramic matrices

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Hyatt, Mark J.; Drummond, Charles H., III

1991-01-01

Powders of roller quenched (Sr,Ba)O-Al2O3-2SiO2 glasses of various compositions were uniaxially pressed into bars and hot isostatically pressed at 1350 C for 4 hours or cold isostatically pressed and sintered at different temperatures between 800 to 1500 C for 10 or 20 hours. Densities, flexural strengths, and linear thermal expansion were measured for three compositions. The glass transition and crystallization temperatures were determined by Differential Scanning Calorimetry (DSC). The liquidus and crystallization temperature from the melt were measured using high temperature Differential Thermal Analysis (DTA). Crystalline phases formed on heat treatment of the glasses were identified by powder X ray diffraction. In Sr containing glasses, the monoclinic celsian phase always crystallized at temperatures above 1000 C. At lower temperatures, the hexagonal analog formed. The temperature for orthorhombic to hexagonal structural transformation increased monotonically with SrO content, from 327 C for BaO-Al2O3-2SiO2 to 758 C for SrO-Al2O3-2SiO2. These glass powders can be sintered to almost full densities and monoclinic celsian phase at a relatively low temperature of 1100 C.

Signatures of Phonon and Defect-Assisted Tunneling in Planar Metal-Hexagonal Boron Nitride-Graphene Junctions.

PubMed

Chandni, U; Watanabe, K; Taniguchi, T; Eisenstein, J P

2016-12-14

Electron tunneling spectroscopy measurements on van der Waals heterostructures consisting of metal and graphene (or graphite) electrodes separated by atomically thin hexagonal boron nitride tunnel barriers are reported. The tunneling conductance, dI/dV, at low voltages is relatively weak, with a strong enhancement reproducibly observed to occur at around |V| ≈ 50 mV. While the weak tunneling at low energies is attributed to the absence of substantial overlap, in momentum space, of the metal and graphene Fermi surfaces, the enhancement at higher energies signals the onset of inelastic processes in which phonons in the heterostructure provide the momentum necessary to link the Fermi surfaces. Pronounced peaks in the second derivative of the tunnel current, d 2 I/dV 2 , are observed at voltages where known phonon modes in the tunnel junction have a high density of states. In addition, features in the tunneling conductance attributed to single electron charging of nanometer-scale defects in the boron nitride are also observed in these devices. The small electronic density of states of graphene allows the charging spectra of these defect states to be electrostatically tuned, leading to "Coulomb diamonds" in the tunneling conductance.

Crystallization and properties of Sr-Ba aluminosilicate glass-ceramic matrices

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Hyatt, Mark J.; Drummond, Charles H., III

1991-01-01

Powders of roller quenched (Sr,Ba)O-Al2O3-2SiO2 glasses of various compositions were uniaxially pressed into bars and hot isostatically pressed at 1350 C for 4 hours or cold isostatically pressed and sintered at different temperatures between 800 to 1500 C for 10 or 20 hours. Densities, flexural strengths, and linear thermal expansion were measured for three compositions. The glasss transition and crystallization temperatures were determined by Differential Scanning Calorimetry (DSC). The liquidus and crystallization temperature from the melt were measured using high temperature Differential Thermal Analysis (DTA). Crystalline phases formed on heat treatment of the glasses were identified by powder x ray diffraction. In Sr containing glasses, the monoclinic celsian phase always crystallized at temperatures above 1000 C. At lower temperatures, the hexagonal analog formed. The temperature for orthorhombic to hexagonal structure transformation increased monotonically with SrO content, from 327 C for BaO-Al2O3-2SiO2 to 758 C for SrO-Al2O3-2SiO2. These glass powders can be sintered to almost full densities and monoclinic celsian phase at a relatively low temperature of 1100 C.

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.

Selected Growth of Cubic and Hexagonal GaN Epitaxial Films on Polar MgO(111)

NASA Astrophysics Data System (ADS)

Lazarov, V. K.; Zimmerman, J.; Cheung, S. H.; Li, L.; Weinert, M.; Gajdardziska-Josifovska, M.

2005-06-01

Selected molecular beam epitaxy of zinc blende (111) or wurtzite (0001) GaN films on polar MgO(111) is achieved depending on whether N or Ga is deposited first. The cubic stacking is enabled by nitrogen-induced polar surface stabilization, which yields a metallic MgO(111)-(1×1)-ON surface. High-resolution transmission electron microscopy and density functional theory studies indicate that the atomically abrupt semiconducting GaN(111)/MgO(111) interface has a Mg-O-N-Ga stacking, where the N atom is bonded to O at a top site. This specific atomic arrangement at the interface allows the cubic stacking to more effectively screen the substrate and film electric dipole moment than the hexagonal stacking, thus stabilizing the zinc blende phase even though the wurtzite phase is the ground state in the bulk.

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

NASA Astrophysics Data System (ADS)

Santhibhushan, B.; Soni, Mahesh; Srivastava, Anurag

2017-07-01

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Design of plywood and paper flywheel rotors

NASA Astrophysics Data System (ADS)

Hagen, D. L.

Technical and economic design factors of cellulosic rotors are compared with conventional materials for stationary flywheel energy storage systems. Wood species, operation in a vacuum, assembly and costs of plywood rotors are evaluated. Wound kraft paper, twine and veneer rotors are examined. Two bulb attachments are designed. Support stiffness is shown to be constrained by the material strength, rotor configuration and speed ratio. Plywood moisture equilibrium during manufacture and assembly is critical. Disk shaping and rotor assembly are described. Potential self-centering dynamic balancing methods and equipment are described. Detailed measurements of the distribution of strengths, densities and specific energy of conventional Finnish Birch plywood and of custom made hexagonal Birch plywood are detailed. High resolution tensile tests were performed while monitoring the acoustic emissions with micoprocessor controlled data acquisition. Preliminary duration of load tests were performed on vacuum dried hexagonal birch plywood. Economics of cellulosic and conventional rotors were examined.

Direct observation of the lowest indirect exciton state in the bulk of hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Schuster, R.; Habenicht, C.; Ahmad, M.; Knupfer, M.; Büchner, B.

2018-01-01

We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single crystals. This remarkably sharp mode forms a narrow pocket with a dispersion bandwidth of ˜100 meV and, as we argue based on a comparison to our DFT calculations, is predominantly polarized along the Γ K direction of the hexagonal Brillouin zone. Our data support the recent report by Cassabois et al. [Nat. Photonics 10, 262 (2016), 10.1038/nphoton.2015.277] who indirectly inferred the existence of this mode from the photoluminescence signal, thereby establishing h-BN as an indirect semiconductor.

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

PubMed

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

2017-06-21

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

New Occurrence of Shocked Graphite Aggregates at Barringer Crater

NASA Astrophysics Data System (ADS)

Miura, Y.; Noma, Y.; Iancu, O. G.

1993-07-01

High-pressure carbon minera]s are considered to be formed by solid-solid transformation under static or impact high-pressure condition, but shocked quartz aggregates of impact craters are considered to be formed by quenched accretion of various aggregates by dynamic impact process [1-3]. The main purpose of this study is to elucidate new findings and occurrences of shocked graphite (SG) aggregates [2,3] at the Barringer meteorite crater. The graphite nodule block of Barringer Crater used in this study is collected near the rim. The sample is compared with standard graphite samples of Korea, Madagascar, and artificial impact graphites. There are four different mineral aggregates of the Barringer graphite nodule sample: (1) shocked graphite-1, (2) shocked graphite-2 and hexagonal diamond in the vein, (3) shocked quartz-1 (with kamacite) in the rim, and (4) calcite in the rim (Table 1). X-ray diffraction peaks of shocked graphite reveal low X-ray intensity, high Bragg-angle shift of X-ray diffraction peak, and multiple splitting of X-ray diffraction peaks. X-ray calculated density (rho) has been determined by X-ray diffractometer by the equation of density deviation Delta rho (%) = 100 x {(rho-rho(sub)0)/rho(sub)0}, where standard density rho(sub)0 is 2.255 g/cm^3 in Korean graphite [2,3]. The high-density value of shocked graphite grain obtained in Barringer is Delta rho = +0.6 +/- 0.1%. Shocked hexagonal diamonds (chaoite) show a high value of Delta rho = +0.6 +/- 0.9%. Analytical electron microscopy data reveal three different aggregates in the graphite nodule samples (Table 1): (1) shocked graphite-1 in the matrix, which contains uniformly Fe and Ca elements formed under gas state; (2) shocked graphite-2 in the vein, where crystallized shocked graphites and hexagonal diamonds are surrounded by kamacite-rich metals formed under gas-melt states of mixed compositions from iron meteorite and target rocks; and (3) shocked quartz-1 and kamacite in the rim, where coexisted elements are supplied from kamacite, sandstone, and limestone. The shocked quartz-1 grains with high density contain Fe and Ca elements that are different from the shocked quartz-2 of pure silica [1] formed at the final stage from the Coconino sandstone. (4) Limestone in the rim is attached from Kaibab limestone. The present shocked graphites with high density are the same as artificial fine-grained shocked graphites (Delta rho = +0.7%). Table 1, which appears here in the hard copy, shows formation stages with two shocked graphites in the Barringer Crater. Formation of shocked aggregates with chemical contamination indicate dynamic accretion processes of quenching and depression at impact. The existence of two shocked graphites indicates the two formation stages of the first gas-state and the second gas-melt states with quenching processes. The origin of carbon in the shocked graphites is considered in this study to be from Kaibab limestone. References: [1] Miura Y. (1991) Shock Waves, 1, 35-41. [2] Miura Y. (1992) Proc. Shock Waves (Japan), 2, 54-57. [3] Miura Y. et al. (1993) Symp. NIPR Antarctic Meteorite (Tokyo), in press. [4] Foote A. E. (1891) Am. J. Sci., 42, 413-417. [5] Hannemann R. E. et al. (1967) Science, 155, 995-997.

Consolidation of cubic and hexagonal boron nitride composites

DOE PAGES

Du Frane, W. L.; Cervantes, O.; Ellsworth, G. F.; ...

2015-12-08

When we Consolidate cubic boron nitride (cBN) it typically requires either a matrix of metal bearing materials that are undesirable for certain applications, or very high pressures within the cBN phase stability field that are prohibitive to manufacturing size and cost. We present new methodology for consolidating high stiffness cBN composites within a hexagonal boron nitride (hBN) matrix (15–25 vol%) with the aid of a binder phase (0–6 vol%) at moderate pressures (0.5–1.0 GPa) and temperatures (900–1300 °C). The composites are demonstrated to be highly tailorable with a range of compositions and resulting physical/mechanical properties. Ultrasonic measurements indicate that inmore » some cases these composites have elastic mechanical properties that exceed those of the highest strength steel alloys. Moreover, two methods were identified to prevent phase transformation of the metastable cBN phase into hBN during consolidation: 1. removal of hydrocarbons, and 2. increased cBN particle size. Lithium tetraborate worked better as a binder than boron oxide, aiding consolidation without enhancing cBN to hBN phase transformation kinetics. These powder mixtures consolidated within error of their full theoretical mass densities at 1 GPa, and had only slightly lower densities at 0.5 GPa. This shows potential for consolidation of these composites into larger parts, in a variety of shapes, at even lower pressures using more conventional manufacturing methods, such as hot-pressing.« less

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.

Observation of biexcitonic emission at extremely low power density in tungsten disulfide atomic layers grown on hexagonal boron nitride.

PubMed

Okada, Mitsuhiro; Miyauchi, Yuhei; Matsuda, Kazunari; Taniguchi, Takashi; Watanabe, Kenji; Shinohara, Hisanori; Kitaura, Ryo

2017-03-23

Monolayer transition metal dichalcogenides (TMDCs) including WS 2 , MoS 2 , WSe 2 and WS 2 , are two-dimensional semiconductors with direct bandgap, providing an excellent field for exploration of many-body effects in 2-dimensions (2D) through optical measurements. To fully explore the physics of TMDCs, the prerequisite is preparation of high-quality samples to observe their intrinsic properties. For this purpose, we have focused on high-quality samples, WS 2 grown by chemical vapor deposition method with hexagonal boron nitride as substrates. We observed sharp exciton emissions, whose linewidth is typically 22~23 meV, in photoluminescence spectra at room temperature, which result clearly demonstrates the high-quality of the current samples. We found that biexcitons formed with extremely low-excitation power (240 W/cm 2 ) at 80 K, and this should originate from the minimal amount of localization centers in the present high-quality samples. The results clearly demonstrate that the present samples can provide an excellent field, where one can observe various excitonic states, offering possibility of exploring optical physics in 2D and finding new condensates.

The impact of habitat fragmentation on tsetse abundance on the plateau of eastern Zambia.

PubMed

Ducheyne, E; Mweempwa, C; De Pus, C; Vernieuwe, H; De Deken, R; Hendrickx, G; Van den Bossche, P

2009-09-01

Tsetse-transmitted human or livestock trypanosomiasis is one of the major constraints to rural development in sub-Saharan Africa. The epidemiology of the disease is determined largely by tsetse fly density. A major factor, contributing to tsetse population density is the availability of suitable habitat. In large parts of Africa, encroachment of people and their livestock resulted in a destruction and fragmentation of such suitable habitat. To determine the effect of habitat change on tsetse density a study was initiated in a tsetse-infested zone of eastern Zambia. The study area represents a gradient of habitat change, starting from a zone with high levels of habitat destruction and ending in an area where livestock and people are almost absent. To determine the distribution and density of the fly, tsetse surveys were conducted throughout the study area in the dry and in the rainy season. Landsat ETM+ imagery covering the study area were classified into four land cover classes (munga, miombo, agriculture and settlements) and two auxiliary spectral classes (clouds and shadow) using a Gaussian Maximum Likelihood Classifier. The classes were regrouped into natural vegetation and agricultural zone. The binary images were overlaid with hexagons to obtain the spatial spectrum of spatial pattern. Hexagonal coverage was selected because of its compact and regular form. To identify scale-specific spatial patterns and associated entomological phenomena, the size of the hexagonal coverage was varied (250 and 500 m). Per coverage, total class area, mean patch size, number of patches and patch size standard deviation were used as fragmentation indices. Based on the fragmentation index values, the study zone was classified using a Partitioning Around Mediods (PAM) method. The number of classes was determined using the Wilks' lambda coefficient. To determine the impact of habitat fragmentation on tsetse abundance, the correlation between the fragmentation indices and the index of apparent density of the flies was determined and habitat changes most affecting tsetse abundance was identified. From this it followed that there is a clear relationship between habitat fragmentation and the abundance of tsetse flies. Heavily fragmented areas have lower numbers of tsetse flies, but when the fragmentation of natural vegetation decreases, the number of tsetse flies increases following a sigmoidal-like curve.

Cone photoreceptor definition on adaptive optics retinal imaging.

PubMed

Muthiah, Manickam Nick; Gias, Carlos; Chen, Fred Kuanfu; Zhong, Joe; McClelland, Zoe; Sallo, Ferenc B; Peto, Tunde; Coffey, Peter J; da Cruz, Lyndon

2014-08-01

To quantitatively analyse cone photoreceptor matrices on images captured on an adaptive optics (AO) camera and assess their correlation to well-established parameters in the retinal histology literature. High resolution retinal images were acquired from 10 healthy subjects, aged 20-35 years old, using an AO camera (rtx1, Imagine Eyes, France). Left eye images were captured at 5° of retinal eccentricity, temporal to the fovea for consistency. In three subjects, images were also acquired at 0, 2, 3, 5 and 7° retinal eccentricities. Cone photoreceptor density was calculated following manual and automated counting. Inter-photoreceptor distance was also calculated. Voronoi domain and power spectrum analyses were performed for all images. At 5° eccentricity, the cone density (cones/mm(2) mean±SD) was 15.3±1.4×10(3) (automated) and 13.9±1.0×10(3) (manual) and the mean inter-photoreceptor distance was 8.6±0.4 μm. Cone density decreased and inter-photoreceptor distance increased with increasing retinal eccentricity from 2 to 7°. A regular hexagonal cone photoreceptor mosaic pattern was seen at 2, 3 and 5° of retinal eccentricity. Imaging data acquired from the AO camera match cone density, intercone distance and show the known features of cone photoreceptor distribution in the pericentral retina as reported by histology, namely, decreasing density values from 2 to 7° of eccentricity and the hexagonal packing arrangement. This confirms that AO flood imaging provides reliable estimates of pericentral cone photoreceptor distribution in normal subjects. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

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

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

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

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

2014-10-21

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

Extrinsic effects on the disorder dynamics of Bénard-Marangoni patterns

NASA Astrophysics Data System (ADS)

Cerisier, P.; Rahal, S.; Billia, B.

1996-10-01

The influence of the vessel shape, the initial conditions, and the vertical temperature gradient on dynamics and amount of disorder in convective patterns evolving in Bénard-Marangoni instability have been analyzed by using statistical tools, namely the density of defects, a disorder function, the order-disorder (m,σ) diagram introduced from the minimal spanning tree approach by Dussert et al., [Phys. Rev. B 34, 3528 (1986)] and the entropy function recently defined by Loeffler (unpublished). Pattern disorder is studied for transient and steady states. Experimental results show that the disorder in the hexagonal patterns of Bénard-Marangoni convection (i) is minimized in a hexagonal vessel and (ii) can be described as a Gaussian noise superimposed on a perfect array of hexagonal cells. Starting from imposed arrays, both hexagonal and nonhexagonal, with a wavelength different from the one that is naturally selected, the final state is independent of initial conditions. Disorder increases with the distance from the threshold. Depending on the Prandtl number, different behaviors of the patterns are observed.

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.

A hybrid density functional study of silicon and phosphorus doped hexagonal boron nitride monolayer

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Chetty, N.

2016-10-01

We present a hybrid density functional study of silicon (Si) and phosphorus (P) doped hexagonal boron nitride (h-BN). The local geometry, electronic structure and thermodynamic stability of Si B , Si N , P B and P N are examined using hybrid Heyd-Scuseria- Ernzerhof (HSE) functional. The defect induced buckling and the local bond distances around the defect are sensitive to charge state modulation q = -2, -1, 0, +1 and +2. The +1 charge state is found to be the most energetically stable state and significantly reduces the buckling. Based on the charge state thermodynamic transition levels, we noted that the Si N , Si N and P B defects are too deep to be ionized, and can alter the optical properties of h-BN material.

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.

Realization of highly efficient hexagonal boron nitride neutron detectors

DOE PAGES

Maity, A.; Doan, T. C.; Li, J.; ...

2016-08-16

Here, we report the achievement of highly efficient 10B enriched hexagonal boron nitride (h- 10BN) direct conversion neutron detectors. These detectors were realized from freestanding 4-in. diameter h- 10BN wafers 43 μm in thickness obtained from epitaxy growth and subsequent mechanical separation from sapphire substrates. Both sides of the film were subjected to ohmic contact deposition to form a simple vertical “photoconductor-type” detector. Transport measurements revealed excellent vertical transport properties including high electrical resistivity (>10 13 Ω cm) and mobility-lifetime (μτ) products. A much larger μτ product for holes compared to that of electrons along the c-axis of h- BNmore » was observed, implying that holes (electrons) behave like majority (minority) carriers in undoped h- BN. Exposure to thermal neutrons from a californium-252 ( 252Cf) source moderated by a high density polyethylene moderator reveals that 43 μm h- 10BN detectors possess 51.4% detection efficiency at a bias voltage of 400 V, which is the highest reported efficiency for any semiconductor-based neutron detector. The results point to the possibility of obtaining highly efficient, compact solid-state neutron detectors with high gamma rejection and low manufacturing and maintenance costs.« less

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

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

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

Defect charge states in Si doped hexagonal boron-nitride monolayer

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Molepo, M. P.; Andrew, R. C.; Chetty, N.

2016-02-01

We perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal boron-nitride monolayer. The Si impurity atoms substituting the boron atom sites SiB giving non-stoichiometric complexes are found to be the most energetically favourable, and are half-metallic and order ferromagnetically in the neutral charge state. We find that the magnetic moments and magnetization energies increase monotonically when Si defects form a cluster. Partial density of states and standard Mulliken population analysis indicate that the half-metallic character and magnetic moments mainly arise from the Si 3p impurity states. The stoichiometric Si complexes are energetically unfavorable and non-magnetic. When charging the energetically favourable non-stoichiometric Si complexes, we find that the formation energies strongly depend on the impurity charge states and Fermi level position. We also find that the magnetic moments and orderings are tunable by charge state modulation q  =  -2, -1, 0, +1, +2. The induced half-metallic character is lost (retained) when charging isolated (clustered) Si defect(s). This underlines the potential of a Si doped hexagonal boron-nitride monolayer for novel spin-based applications.

Vertical transport in graphene-hexagonal boron nitride heterostructure devices

PubMed Central

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

2015-01-01

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

Structural and electronic transformation in low-angle twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Gargiulo, Fernando; Yazyev, Oleg V.

2018-01-01

Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations that this is a consequence of a structural transformation of the moiré pattern inherent to twisted bilayer graphene taking place at twist angles θ below a crossover angle θ\\star=1.2\\circ . The transformation is governed by the interplay between the interlayer van der Waals interaction and the in-plane strain field, and is revealed by a change in the functional form of the twist energy density. This transformation unveils an electronic regime characteristic of vanishing twist angles in which the charge density converges, though not uniformly, to that of ideal bilayer graphene with Bernal stacking. On the other hand, the stacking domain boundaries form a distinct charge density pattern that provides the STM signature of the hexagonal solitonic network.

Transition of dislocation glide to shear transformation in shocked tantalum

DOE PAGES

Hsiung, Luke L.; Campbell, Geoffrey H.

2017-02-28

A TEM study of pure tantalum and tantalum-tungsten alloys explosively shocked at a peak pressure of 30 GPa (strain rate: ~1 x 10 4 sec -1) is presented. While no ω (hexagonal) phase was found in shock-recovered pure Ta and Ta-5W that contain mainly a low-energy cellular dislocation structure, shock-induced ω phase was found to form in Ta-10W that contains evenly distributed dislocations with a stored dislocation density higher than 1 x 10 12 cm -2. The TEM results clearly reveal that shock-induced α (bcc) → ω (hexagonal) shear transformation occurs when dynamic recovery reactions which lead the formation low-energymore » cellular dislocation structure become largely suppressed in Ta-10W shocked under dynamic (i.e., high strain-rate and high-pressure) conditions. A novel dislocation-based mechanism is proposed to rationalize the transition of dislocation glide to twinning and/or shear transformation in shock-deformed tantalum. Lastly, twinning and/or shear transformation take place as an alternative deformation mechanism to accommodate high-strain-rate straining when the shear stress required for dislocation multiplication exceeds the threshold shear stresses for twinning and/or shear transformation.« less

Ni foam assisted synthesis of high quality hexagonal boron nitride with large domain size and controllable thickness

NASA Astrophysics Data System (ADS)

Ying, Hao; Li, Xiuting; Li, Deshuai; Huang, Mingqiang; Wan, Wen; Yao, Qian; Chen, Xiangping; Wang, Zhiwei; Wu, Yanqing; Wang, Le; Chen, Shanshan

2018-04-01

The scalable synthesis of two-dimensional (2D) hexagonal boron nitride (h-BN) is of great interest for its numerous applications in novel electronic devices. Highly-crystalline h-BN films, with single-crystal sizes up to hundreds of microns, are demonstrated via a novel Ni foam assisted technique reported here for the first time. The nucleation density of h-BN domains can be significantly reduced due to the high boron solubility, as well as the large specific surface area of the Ni foam. The crystalline structure of the h-BN domains is found to be well aligned with, and therefore strongly dependent upon, the underlying Pt lattice orientation. Growth-time dependent experiments confirm the presence of a surface mediated self-limiting growth mechanism for monolayer h-BN on the Pt substrate. However, utilizing remote catalysis from the Ni foam, bilayer h-BN films can be synthesized breaking the self-limiting effect. This work provides further understanding of the mechanisms involved in the growth of h-BN and proposes a facile synthesis technique that may be applied to further applications in which control over the crystal alignment, and the numbers of layers is crucial.

Ag-NP@Ge-nanotaper/Si-micropillar ordered arrays as ultrasensitive and uniform surface enhanced Raman scattering substrates.

PubMed

Liu, Jing; Meng, Guowen; Li, Zhongbo; Huang, Zhulin; Li, Xiangdong

2015-11-21

Surface-enhanced Raman scattering (SERS) is considered to be an excellent candidate for analytical detection schemes, because of its molecular specificity, rapid response and high sensitivity. Here, SERS-substrates of Ag-nanoparticle (Ag-NP) decorated Ge-nanotapers grafted on hexagonally ordered Si-micropillar (denoted as Ag-NP@Ge-nanotaper/Si-micropillar) arrays are fabricated via a combinatorial process of two-step etching to achieve hexagonal Si-micropillar arrays, chemical vapor deposition of flocky Ge-nanotapers on each Si-micropillar and decoration of Ag-NPs onto the Ge-nanotapers through galvanic displacement. With high density three-dimensional (3D) "hot spots" created from the large quantities of the neighboring Ag-NPs and large-scale uniform morphology, the hierarchical Ag-NP@Ge-nanotaper/Si-micropillar arrays exhibit strong and reproducible SERS activity. Using our hierarchical 3D SERS-substrates, both methyl parathion (a commonly used pesticide) and PCB-2 (one congener of highly toxic polychlorinated biphenyls) with concentrations down to 10(-7) M and 10(-5) M have been detected respectively, showing great potential in SERS-based rapid trace-level detection of toxic organic pollutants in the environment.

Reconstructive structural phase transitions in dense Mg

NASA Astrophysics Data System (ADS)

Yao, Yansun; Klug, Dennis D.

2012-07-01

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

Reconstructive structural phase transitions in dense Mg.

PubMed

Yao, Yansun; Klug, Dennis D

2012-07-04

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

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

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

Environmental Electrometry with Luminescent Carbon Nanotubes.

PubMed

Noé, Jonathan C; Nutz, Manuel; Reschauer, Jonathan; Morell, Nicolas; Tsioutsios, Ioannis; Reserbat-Plantey, Antoine; Watanabe, Kenji; Taniguchi, Takashi; Bachtold, Adrian; Högele, Alexander

2018-06-25

We demonstrate that localized excitons in luminescent carbon nanotubes can be utilized to study electrostatic fluctuations in the nanotube environment with sensitivity down to the elementary charge. By monitoring the temporal evolution of the cryogenic photoluminescence from individual carbon nanotubes grown on silicon oxide and hexagonal boron nitride, we characterize the dynamics of charge trap defects for both dielectric supports. We find a one order of magnitude reduction in the photoluminescence spectral wandering for nanotubes on extended atomically flat terraces of hexagonal boron nitride. For nanotubes on hexagonal boron nitride with pronounced spectral fluctuations, our analysis suggests proximity to terrace ridges where charge fluctuators agglomerate to exhibit areal densities exceeding those of silicon oxide. Our results establish carbon nanotubes as sensitive probes of environmental charge fluctuations and highlight their potential for applications in electrometric nanodevices with all-optical readout.

Structure and Growth of Hexagonal Boron Nitride on Ir(111).

PubMed

Farwick Zum Hagen, Ferdinand H; Zimmermann, Domenik M; Silva, Caio C; Schlueter, Christoph; Atodiresei, Nicolae; Jolie, Wouter; Martínez-Galera, Antonio J; Dombrowski, Daniela; Schröder, Ulrike A; Will, Moritz; Lazić, Predrag; Caciuc, Vasile; Blügel, Stefan; Lee, Tien-Lin; Michely, Thomas; Busse, Carsten

2016-12-27

Using the X-ray standing wave method, scanning tunneling microscopy, low energy electron diffraction, and density functional theory, we precisely determine the lateral and vertical structure of hexagonal boron nitride on Ir(111). The moiré superstructure leads to a periodic arrangement of strongly chemisorbed valleys in an otherwise rather flat, weakly physisorbed plane. The best commensurate approximation of the moiré unit cell is (12 × 12) boron nitride cells resting on (11 × 11) substrate cells, which is at variance with several earlier studies. We uncover the existence of two fundamentally different mechanisms of layer formation for hexagonal boron nitride, namely, nucleation and growth as opposed to network formation without nucleation. The different pathways are linked to different distributions of rotational domains, and the latter enables selection of a single orientation only.

Carbon phosphide monolayers with superior carrier mobility

NASA Astrophysics Data System (ADS)

Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

2016-04-01

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of the carbon phosphide (CP) monolayer consisting of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered or buckled surfaces are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have the lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest that the binary CP monolayer is a yet unexplored 2D material holding great promise for applications in high-performance electronics and optoelectronics.Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of the carbon phosphide (CP) monolayer consisting of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered or buckled surfaces are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have the lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest that the binary CP monolayer is a yet unexplored 2D material holding great promise for applications in high-performance electronics and optoelectronics. Electronic supplementary information (ESI) available: Fig. S1 cohesive energy and structure of the CP monolayer with various stoichiometric compositions obtained using CALYPSO, Fig. S2 history of CALYPSO steps and structure of the CP monolayer, Fig. S3 phonon dispersion with DFT-D2 functional, Fig. S4 band structure for β-CP using the DFT-PBE and DFT-D2 functional forms, Fig. S5 strain energy curves, Fig. S6 projected band structure for α-CP, Fig. S7 projected band structure for β-CP, Fig. S8 projected band structure for γ-CP, Fig. S9 band structures obtained with the GGA-PBE and HSE06 functional; Table S1 lattice parameters with the DFT-D2 functional form; Video S1 AIMD simulation of α-CP at 300 K, Video S2 AIMD simulation of β-CP at 300 K, Video S3 AIMD simulation of γ-CP at 300 K. See DOI: 10.1039/c6nr00498a

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

NASA Astrophysics Data System (ADS)

Adidharma, Hertanto; Tan, Sugata P.

2016-07-01

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

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

PubMed

Schönbach, Etienne M; Chaikitmongkol, Voraporn; Annam, Rachel; McDonnell, Emma C; Wolfson, Yulia; Fletcher, Emily; Scholl, Hendrik P N

2017-01-01

We present the multifocal electroretinogram (mfERG) with a 7-hexagon array as an objective test of macular function that can be recorded in 14 s. We provide normal values and investigate its reproducibility and validity. Healthy participants underwent mfERG testing according to International Society for Clinical Electrophysiology of Vision (ISCEV) standards using the Espion Profile/D310 multifocal ERG system (Diagnosys, LLC, Lowell, MA, USA). One standard recording of a 61-hexagon array and 2 repeated recordings of a custom 7-hexagon array were obtained. A total of 13 subjects (mean age 46.9 years) were included. The median response densities were 12.5 nV/deg2 in the center and 5.2 nV/deg2 in the periphery. Intereye correlations were strong in both the center (ρCenter = 0.821; p < 0.0001) and the periphery (ρPeriphery = 0.862; p < 0.0001). Intraeye correlations were even stronger: ρCenter = 0.904 with p < 0.0001 and ρPeriphery = 0.955 with p < 0.0001. Bland-Altman plots demonstrated an acceptable retest mean difference in both the center and periphery, and narrow limits of agreement. We found strong correlations of the center (ρCenter = 0.826; p < 0.0001) and periphery (ρPeriphery = 0.848; p < 0.0001), with recordings obtained by the 61-hexagon method. The 7-hexagon mfERG provides reproducible results in agreement with results obtained according to the ISCEV standard. © 2017 S. Karger AG, Basel.

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

NASA Astrophysics Data System (ADS)

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

2006-06-01

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

A high-mobility electronic system at an electrolyte-gated oxide surface

DOE PAGES

Gallagher, Patrick; Lee, Menyoung; Petach, Trevor A.; ...

2015-03-12

Electrolyte gating is a powerful technique for accumulating large carrier densities at a surface. Yet this approach suffers from significant sources of disorder: electrochemical reactions can damage or alter the sample, and the ions of the electrolyte and various dissolved contaminants sit Angstroms from the electron system. Accordingly, electrolyte gating is well suited to studies of superconductivity and other phenomena robust to disorder, but of limited use when reactions or disorder must be avoided. Here we demonstrate that these limitations can be overcome by protecting the sample with a chemically inert, atomically smooth sheet of hexagonal boron nitride. We illustratemore » our technique with electrolyte-gated strontium titanate, whose mobility when protected with boron nitride improves more than 10-fold while achieving carrier densities nearing 10 14 cm –2. In conclusion, our technique is portable to other materials, and should enable future studies where high carrier density modulation is required but electrochemical reactions and surface disorder must be minimized.« less

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

PubMed

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

2017-08-21

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

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

PubMed

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

2018-05-10

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

Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation

NASA Astrophysics Data System (ADS)

Sajid, A.; Reimers, Jeffrey R.; Ford, Michael J.

2018-02-01

Key properties of nine possible defect sites in hexagonal boron nitride (h-BN), VN,VN -1,CN,VNO2 B,VNNB,VNCB,VBCN,VBCNS iN , and VNCBS iB , are predicted using density-functional theory and are corrected by applying results from high-level ab initio calculations. Observed h-BN electron-paramagnetic resonance signals at 22.4, 20.83, and 352.70 MHz are assigned to VN,CN, and VNO2 B , respectively, while the observed photoemission at 1.95 eV is assigned to VNCB . Detailed consideration of the available excited states, allowed spin-orbit couplings, zero-field splitting, and optical transitions is made for the two related defects VNCB and VBCN . VNCB is proposed for realizing long-lived quantum memory in h-BN. VBCN is predicted to have a triplet ground state, implying that spin initialization by optical means is feasible and suitable optical excitations are identified, making this defect of interest for possible quantum-qubit operations.

Three-dimensional visualization of coated vesicle formation in fibroblasts

PubMed Central

1980-01-01

Fibroblasts apparently ingest low density lipoproteins (LDL) by a selective mechanism of receptor-mediated endocytosis involving the formation of coated vesicles from the plasma membrane. However, it is not known exactly how coated vesicles collect LDL receptors and pinch off from the plasma membrane. In this report, the quick-freeze, deep- etch, rotary-replication method has been applied to fibroblasts; it displays with unusual clarity the coats that appear under the plasma membrane at the start of receptor-mediated endocytosis. These coats appear to be polygonal networks of 7-nm strands or struts arranged into 30-nm polygons, most of which are hexagons but some of which are 5- and 7-sided rings. The proportion of pentagons in each network increases as the coated area of the plasma membrane puckers up from its planar configuration (where the network is mostly hexagons) to its most sharply curved condition as a pinched-off coated vesicle. Coats around the smallest vesicles (which are icosahedrons of hexagons and pentagons) appear only slightly different from "empty coats" purified from homogenized brain, which are less symmetrical baskets containing more pentagons than hexagons. A search for structural intermediates in this coat transformation allows a test of T. Kanaseki and K. Kadota's (1969. J. Cell Biol. 42:202--220.) original idea that an internal rearrangement in this basketwork from hexagons to pentagons could "power" coated vesicle formation. The most noteworthy variations in the typical hexagonal honeycomb are focal juxtapositions of 5- and 7-sided polygons at points of partial contraction and curvature in the basketwork. These appear to precede complete contraction into individual pentagons completely surrounded by hexagons, which is the pattern that characterizes the final spherical baskets around coated vesicles. PMID:6987244

Friction and wear of single-crystal manganese-zinc ferrite

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1979-01-01

Sliding friction experiments were conducted with single crystal manganese-zinc ferrite in contact with itself and with transition metals. Results indicate mating highest atomic density directions (110) on matched crystallographic planes exhibit the lowest coefficient of friction, indicating that direction is important in the friction behavior of ferrite. Matched parallel high atomic density planes and crystallographic directions at the interface exhibit low coefficients of friction. The coefficients of friction for ferrite in contact with various metals are related to the relative chemical activity of these metals. The more active the metal, the higher the coefficient of friction. Cracking and the formation of hexagon- and rectangular-shaped platelet wear debris due to cleavages of (110) planes are observed on the ferrite surfaces as a result of sliding.

Charged Particles on Surfaces: Coexistence of Dilute Phases and Periodic Structures at Interfaces

NASA Astrophysics Data System (ADS)

Loverde, Sharon M.; Solis, Francisco J.; Olvera de La Cruz, Monica

2007-06-01

We consider a mixture of two immiscible oppositely charged molecules strongly adsorbed to an interface, with a neutral nonselective molecular background. We determine the coexistence between a high density ionic periodic phase and a dilute isotropic ionic phase. We use a strong segregation approach for the periodic phase and determine the one-loop free energy for the dilute phase. Lamellar and hexagonal patterns are calculated for different charge stoichiometries of the mixture. Molecular dynamics simulations exhibit the predicted phase behavior. The periodic length scale of the solid phase is found to scale as ɛ/(lBψ3/2), where ψ is the effective charge density, lB is the Bjerrum length, and ɛ is the cohesive energy.

Isotopic effects on phonon anharmonicity in layered van der Waals crystals: Isotopically pure hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Cuscó, Ramon; Artús, Luis; Edgar, James H.; Liu, Song; Cassabois, Guillaume; Gil, Bernard

2018-04-01

Hexagonal boron nitride (h -BN) is a layered crystal that is attracting a great deal of attention as a promising material for nanophotonic applications. The strong optical anisotropy of this crystal is key to exploit polaritonic modes for manipulating light-matter interactions in 2D materials. h -BN has also great potential for solid-state neutron detection and neutron imaging devices, given the exceptionally high thermal neutron capture cross section of the boron-10 isotope. A good knowledge of phonons in layered crystals is essential for harnessing long-lived phonon-polariton modes for nanophotonic applications and may prove valuable for developing solid-state 10BN neutron detectors with improved device architectures and higher detection efficiencies. Although phonons in graphene and isoelectronic materials with a similar hexagonal layer structure have been studied, the effect of isotopic substitution on the phonons of such lamellar compounds has not been addressed yet. Here we present a Raman scattering study of the in-plane high-energy Raman active mode on isotopically enriched single-crystal h -BN. Phonon frequency and lifetime are measured in the 80-600-K temperature range for 10B-enriched, 11B-enriched, and natural composition high quality crystals. Their temperature dependence is explained in the light of perturbation theory calculations of the phonon self-energy. The effects of crystal anisotropy, isotopic disorder, and anharmonic phonon-decay channels are investigated in detail. The isotopic-induced changes in the phonon density of states are shown to enhance three-phonon anharmonic decay channels in 10B-enriched crystals, opening the possibility of isotope tuning of the anharmonic phonon decay processes.

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

Changes in the cornea related to sickle cell disease: a pilot investigation.

PubMed

Coşkun, Mesut; İlhan, Özgür; İlhan, Nilüfer; Tuzcu, Esra Ayhan; Daglioğlu, Mutlu Cihan; Kahraman, Hilal; Elbeyli, Ahmet; Yarbağ, Abdulhekim; Helvaci, Mehmet Rami

2015-01-01

To investigate corneal structural changes (central corneal thickness, endothelial cell count, and cellular morphology) in patients with sickle cell disease (SCD). This prospective study included 56 patients with SCD and 50 age- and sex-matched healthy subjects without any eye disease aside from refractive errors. Endothelial cell density (ECD), percentage of hexagonality, and the coefficient of variation in cell size (CV) were measured using noncontact specular microscopy, and central corneal thickness (CCT) was measured by pachymetry. The mean CCT value was 509.6 ± 20.7 μm in the study group and 520.8 ± 23.6 μm in the control group. The mean ECD, CV, and percentage of hexagonality values in the study group were 2712 ± 335 cells/mm², 34.5 ± 5.3%, and 57.2 ± 6.6%, respectively, and 3030 ± 247 cells/mm², 31.6 ± 5.0%, and 60.4 ± 6.9% in the control group, respectively. Endothelial cell density (p = 0.001), CCT (p = 0.011), CV (p = 0.005), and percentage of hexagonality values (p = 0.018) were significantly different between the study and control groups. The results of the current study indicate that patients with SCD had considerable morphologic changes in the structure of the cornea when compared to healthy subjects.

Metallic carbon materials

DOEpatents

Cohen, Marvin Lou; Crespi, Vincent Henry; Louie, Steven Gwon Sheng; Zettl, Alexander Karlwalter

1999-01-01

Novel metallic forms of planar carbon are described, as well as methods of designing and making them. Nonhexagonal arrangements of carbon are introduced into a graphite carbon network essentially without destroying the planar structure. Specifically a form of carbon comprising primarily pentagons and heptagons, and having a large density of states at the Fermi level is described. Other arrangements of pentagons and heptagons that include some hexagons, and structures incorporating squares and octagons are additionally disclosed. Reducing the bond angle symmetry associated with a hexagonal arrangement of carbons increases the likelihood that the carbon material will have a metallic electron structure.

Disorder from the Bulk Ionic Liquid in Electric Double Layer Transistors

DOE PAGES

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

2017-07-28

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

Solvothermally Synthesized Sb2Te3 Platelets Show Unexpected Optical Contrasts in Mid-Infrared Near-Field Scanning Microscopy.

PubMed

Hauer, Benedikt; Saltzmann, Tobias; Simon, Ulrich; Taubner, Thomas

2015-05-13

We report nanoscale-resolved optical investigations on the local material properties of Sb2Te3 hexagonal platelets grown by solvothermal synthesis. Using mid-infrared near-field microscopy, we find a highly symmetric pattern, which is correlated to a growth spiral and which extends over the entire platelet. As the origin of the optical contrast, we identify domains with different densities of charge carriers. On Sb2Te3 samples grown by other means, we did not find a comparable domain structure.

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

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.

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.

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

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

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

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

A one-dimensional ice structure built from pentagons

NASA Astrophysics Data System (ADS)

Carrasco, Javier; Michaelides, Angelos; Forster, Matthew; Haq, Sam; Raval, Rasmita; Hodgson, Andrew

2009-05-01

Heterogeneous ice nucleation has a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons. The pentagon structure is favoured over others because it maximizes the water-metal bonding while maintaining a strong hydrogen-bonding network. It reveals an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favour non-hexagonal structural units.

Formation and decomposition of CO2-filled ice.

PubMed

Massani, B; Mitterdorfer, C; Loerting, T

2017-10-07

Recently it was shown that CO 2 -filled ice is formed upon compression of CO 2 -clathrate hydrate. Here we show two alternative routes of its formation, namely, by decompression of CO 2 /ice VI mixtures at 250 K and by isobaric heating of CO 2 /high-density amorphous ice mixtures at 0.5-1.0 GPa above 200 K. Furthermore, we show that filled ice may either transform into the clathrate at an elevated pressure or decompose to "empty" hexagonal ice at ambient pressure and low temperature. This complements the literature studies in which decomposition to ice VI was favoured at high pressures and low temperatures.

Formation and decomposition of CO2-filled ice

NASA Astrophysics Data System (ADS)

Massani, B.; Mitterdorfer, C.; Loerting, T.

2017-10-01

Recently it was shown that CO2-filled ice is formed upon compression of CO2-clathrate hydrate. Here we show two alternative routes of its formation, namely, by decompression of CO2/ice VI mixtures at 250 K and by isobaric heating of CO2/high-density amorphous ice mixtures at 0.5-1.0 GPa above 200 K. Furthermore, we show that filled ice may either transform into the clathrate at an elevated pressure or decompose to "empty" hexagonal ice at ambient pressure and low temperature. This complements the literature studies in which decomposition to ice VI was favoured at high pressures and low temperatures.

High-Pressure Polymorph of NaBiO3.

PubMed

Naa, Octavianti; Kumada, Nobuhiro; Miura, Akira; Takei, Takahiro; Azuma, Masaki; Kusano, Yoshihiro; Oka, Kengo

2016-06-20

A new high-pressure polymorph of NaBiO3 (hereafter β-NaBiO3) was synthesized under the conditions of 6 GPa and 600 °C. The powder X-ray diffraction pattern of this new phase was indexed with a hexagonal cell of a = 9.968(1) Å and c = 3.2933(4) Å. Crystal structure refinement using synchrotron powder X-ray diffraction data led to RWP = 8.53% and RP = 5.55%, and the crystal structure was closely related with that of Ba2SrY6O12. No photocatalytic activity for phenol decomposition was observed under visible-light irradiation in spite of a good performance for its mother compound, NaBiO3. The optical band-gap energy of β-NaBiO3 was narrower than that of NaBiO3, which was confirmed with density of states curves simulated by first-principles density functional theory calculation.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Directed Block Copolymer Assembly versus Electron Beam Lithography for Bit-Patterned Media with Areal Density of 1 Terabit/inch(2) and Beyond.

PubMed

Yang, Xiaomin; Wan, Lei; Xiao, Shuaigang; Xu, Yuan; Weller, Dieter K

2009-07-28

The directed self-assembly of block copolymer (BCP) offers a new route to perfect nanolithographic patterning at sub-50 nm length scale with molecular scale precision. We have explored the feasibility of using the BCP approach versus the conventional electron beam (e-beam) lithography to create highly dense dot patterns for bit-patterned media (BPM) applications. Cylinder-forming poly(styrene-b-methyl methacrylate) (PS-b-PMMA) directly self-assembled on a chemically prepatterned substrate. The nearly perfect hexagonal arrays of perpendicularly oriented cylindrical pores at a density of approximately 1 Terabit per square inch (Tb/in.(2)) are achieved over an arbitrarily large area. Considerable gains in the BCP process are observed relative to the conventional e-beam lithography in terms of the dot size variation, the placement accuracy, the pattern uniformity, and the exposure latitude. The maximum dimensional latitude in the cylinder-forming BCP patterns and the maximum skew angle that the BCP can tolerate have been investigated for the first time. The dimensional latitude restricts the formation of more than one lattice configuration in certain ranges. More defects in BCP patterns are observed when using low molecular weight BCP materials or on non-hexagonal prepatterns due to the dimensional latitude restriction. Finally, the limitations and challenges in the BCP approach that are associated with BPM applications will be briefly discussed.

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.

Heating- and pressure-induced transformations in amorphous and hexagonal ice: A computer simulation study using the TIP4P/2005 model

NASA Astrophysics Data System (ADS)

Engstler, Justin; Giovambattista, Nicolas

2017-08-01

We characterize the phase behavior of glassy water by performing extensive out-of-equilibrium molecular dynamics simulations using the TIP4P/2005 water model. Specifically, we study (i) the pressure-induced transformations between low-density (LDA) and high-density amorphous ice (HDA), (ii) the pressure-induced amorphization (PIA) of hexagonal ice (Ih), (iii) the heating-induced LDA-to-HDA transformation at high pressures, (iv) the heating-induced HDA-to-LDA transformation at low and negative pressures, (v) the glass transition temperatures of LDA and HDA as a function of pressure, and (vi) the limit of stability of LDA upon isobaric heating and isothermal decompression (at negative pressures). These transformations are studied systematically, over a wide range of temperatures and pressures, allowing us to construct a P-T phase diagram for glassy TIP4P/2005 water. Our results are in qualitative agreement with experimental observations and with the P-T phase diagram obtained for glassy ST2 water that exhibits a liquid-liquid phase transition and critical point. We also discuss the mechanism for PIA of ice Ih and show that this is a two-step process where first, the hydrogen-bond network (HBN) is distorted and then the HBN abruptly collapses. Remarkably, the collapse of the HB in ice Ih occurs when the average molecular orientations order, a measure of the tetrahedrality of the HBN, is of the same order as in LDA, suggesting a common mechanism for the LDA-to-HDA and Ih-to-HDA transformations.

Heating- and pressure-induced transformations in amorphous and hexagonal ice: A computer simulation study using the TIP4P/2005 model.

PubMed

Engstler, Justin; Giovambattista, Nicolas

2017-08-21

We characterize the phase behavior of glassy water by performing extensive out-of-equilibrium molecular dynamics simulations using the TIP4P/2005 water model. Specifically, we study (i) the pressure-induced transformations between low-density (LDA) and high-density amorphous ice (HDA), (ii) the pressure-induced amorphization (PIA) of hexagonal ice (I h ), (iii) the heating-induced LDA-to-HDA transformation at high pressures, (iv) the heating-induced HDA-to-LDA transformation at low and negative pressures, (v) the glass transition temperatures of LDA and HDA as a function of pressure, and (vi) the limit of stability of LDA upon isobaric heating and isothermal decompression (at negative pressures). These transformations are studied systematically, over a wide range of temperatures and pressures, allowing us to construct a P-T phase diagram for glassy TIP4P/2005 water. Our results are in qualitative agreement with experimental observations and with the P-T phase diagram obtained for glassy ST2 water that exhibits a liquid-liquid phase transition and critical point. We also discuss the mechanism for PIA of ice I h and show that this is a two-step process where first, the hydrogen-bond network (HBN) is distorted and then the HBN abruptly collapses. Remarkably, the collapse of the HB in ice I h occurs when the average molecular orientations order, a measure of the tetrahedrality of the HBN, is of the same order as in LDA, suggesting a common mechanism for the LDA-to-HDA and I h -to-HDA transformations.

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.

Architected cellular ceramics with tailored stiffness via direct foam writing

NASA Astrophysics Data System (ADS)

Muth, Joseph T.; Dixon, Patrick G.; Woish, Logan; Gibson, Lorna J.; Lewis, Jennifer A.

2017-02-01

Hierarchical cellular structures are ubiquitous in nature because of their low-density, high-specific properties, and multifunctionality. Inspired by these systems, we created lightweight ceramic architectures composed of closed-cell porous struts patterned in the form of hexagonal and triangular honeycombs by direct foam writing. The foam ink contains bubbles stabilized by attractive colloidal particles suspended in an aqueous solution. The printed and sintered ceramic foam honeycombs possess low relative density (˜6%). By tailoring their microstructure and geometry, we created honeycombs with different modes of deformation, exceptional specific stiffness, and stiffness values that span over an order of magnitude. This capability represents an important step toward the scalable fabrication of hierarchical porous materials for applications, including lightweight structures, thermal insulation, tissue scaffolds, catalyst supports, and electrodes.

Microscopic origin of low frequency noise in MoS{sub 2} field-effect transistors

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

Ghatak, Subhamoy; Jain, Manish; Ghosh, Arindam

2014-09-01

We report measurement of low frequency 1/f noise in molybdenum di-sulphide (MoS{sub 2}) field-effect transistors in multiple device configurations including MoS{sub 2} on silicon dioxide as well as MoS{sub 2}-hexagonal boron nitride (hBN) heterostructures. All as-fabricated devices show similar magnitude of noise with number fluctuation as the dominant mechanism at high temperatures and density, although the calculated density of traps is two orders of magnitude higher than that at the SiO{sub 2} interface. Measurements on the heterostructure devices with vacuum annealing and dual gated configuration reveals that along with the channel, metal-MoS{sub 2} contacts also play a significant role inmore » determining noise magnitude in these devices.« less

Architected cellular ceramics with tailored stiffness via direct foam writing

PubMed Central

Muth, Joseph T.; Dixon, Patrick G.; Woish, Logan; Gibson, Lorna J.; Lewis, Jennifer A.

2017-01-01

Hierarchical cellular structures are ubiquitous in nature because of their low-density, high-specific properties, and multifunctionality. Inspired by these systems, we created lightweight ceramic architectures composed of closed-cell porous struts patterned in the form of hexagonal and triangular honeycombs by direct foam writing. The foam ink contains bubbles stabilized by attractive colloidal particles suspended in an aqueous solution. The printed and sintered ceramic foam honeycombs possess low relative density (∼6%). By tailoring their microstructure and geometry, we created honeycombs with different modes of deformation, exceptional specific stiffness, and stiffness values that span over an order of magnitude. This capability represents an important step toward the scalable fabrication of hierarchical porous materials for applications, including lightweight structures, thermal insulation, tissue scaffolds, catalyst supports, and electrodes. PMID:28179570

Metastable phases of silver and gold in hexagonal structure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2004-07-01

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

Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects

NASA Astrophysics Data System (ADS)

Lee, Junsu; Kim, Minjung; Chelikowsky, James R.; Kim, Gunn

2016-07-01

Using ab initio density functional calculations, we predict subatomic-resolution atomic force microscopy (AFM) and scanning tunneling microscopy (STM) images of vertical heterostructures of graphene/hexagonal boron nitride (h-BN) with an intercalated metal atom (Li, K, Cr, Mn, Co, or Cu), and study the effects of the extrinsic metal defect on the interfacial coupling. We find that the structural deformation of the graphene/h-BN layer caused by the metal defect strongly affects the AFM images, whereas orbital hybridization between the metal defect and the graphene/h-BN layer characterizes the STM images.

Interface state density distribution in Au/n-ZnO nanorods Schottky diodes

NASA Astrophysics Data System (ADS)

Faraz, S. M.; Willander, M.; Wahab, Q.

2012-04-01

Interface states density (NSS) distribution is extracted in Au/ ZnO Schottky diodes. Nanorods of ZnO are grown on silver (Ag) using aqueous chemical growth (ACG) technique. Well aligned hexagonal-shaped vertical nanorods of a mean diameter of 300 - 450 nm and 1.3 -1.9 μm high are revealed in SEM. Gold (Au) Schottky contacts of thickness 60 nm and 1.5mm diameter were evaporated. For electrical characterization of Schottky diodes current-voltage (I-V) and capacitance-Voltage (C-V) measurements are performed. The diodes exhibited a typical non-linear rectifying behavior with a barrier height of 0.62eV and ideality factor of 4.3. Possible reasons for low barrier height and high ideality factor have been addressed. Series resistance (RS) has been calculated from forward I-V characteristics using Chueng's function. The density of interfacial states (NSS) below the conduction band (EC-ESS) is extracted using I-V and C-V measured values. A decrease in interface states density (NSS) is observed from 3.74 × 1011 - 7.98 × 1010 eV-1 cm-2 from 0.30eV - 0.61eV below the conduction band edge.

Defect sensitive etching of hexagonal boron nitride single crystals

NASA Astrophysics Data System (ADS)

Edgar, J. H.; Liu, S.; Hoffman, T.; Zhang, Yichao; Twigg, M. E.; Bassim, Nabil D.; Liang, Shenglong; Khan, Neelam

2017-12-01

Defect sensitive etching (DSE) was developed to estimate the density of non-basal plane dislocations in hexagonal boron nitride (hBN) single crystals. The crystals employed in this study were precipitated by slowly cooling (2-4 °C/h) a nickel-chromium flux saturated with hBN from 1500 °C under 1 bar of flowing nitrogen. On the (0001) planes, hexagonal-shaped etch pits were formed by etching the crystals in a eutectic mixture of NaOH and KOH between 450 °C and 525 °C for 1-2 min. There were three types of pits: pointed bottom, flat bottom, and mixed shape pits. Cross-sectional transmission electron microscopy revealed that the pointed bottom etch pits examined were associated with threading dislocations. All of these dislocations had an a-type burgers vector (i.e., they were edge dislocations, since the line direction is perpendicular to the [ 2 11 ¯ 0 ]-type direction). The pit widths were much wider than the pit depths as measured by atomic force microscopy, indicating the lateral etch rate was much faster than the vertical etch rate. From an Arrhenius plot of the log of the etch rate versus the inverse temperature, the activation energy was approximately 60 kJ/mol. This work demonstrates that DSE is an effective method for locating threading dislocations in hBN and estimating their densities.

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 .

Additive Manufacturing of Dense Hexagonal Boron Nitride Objects

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

Marquez Rossy, Andres E.; Armstrong, Beth L.; Elliott, Amy M.

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

Enhanced upconversion emission in colloidal (NaYF4:Er(3+))/NaYF4 core/shell nanoparticles excited at 1523 nm.

PubMed

Shao, Wei; Chen, Guanying; Damasco, Jossana; Wang, Xianliang; Kachynski, Aliaksandr; Ohulchanskyy, Tymish Y; Yang, Chunhui; Ågren, Hans; Prasad, Paras N

2014-03-15

In this work, we report on efficient visible and near-IR upconversion emissions in colloidal hexagonal-phase core/shell NaYF4:Er(3+)/NaYF4 nanoparticles (∼38  nm) under IR laser excitation at 1523 nm. Varying amounts of Er(3+) dopants were introduced into the core NaYF4:Er(3+) nanoparticles, revealing an optimized Er(3+) concentration of 10% for the highest luminescent efficiency. An inert epitaxial shell layer of NaYF4 grown onto the core of the NaYF4:Er(3+) 10% nanoparticle increased its upconversion emission intensity fivefold due to suppression of surface-related quenching mechanisms, yielding the absolute upconversion efficiency to be as high as ∼3.9±0.3% under an excitation density of 18  W/cm(2). The dependence of the intensity of upconversion emission peaks on laser excitation density in the core/shell nanoparticle displayed "saturation effects" at low excitation density in the range of 1.5-18  W/cm(2), which again demonstrates high upconversion efficiency.

High-quality vertical light emitting diodes fabrication by mechanical lift-off technique

NASA Astrophysics Data System (ADS)

Tu, Po-Min; Hsu, Shih-Chieh; Chang, Chun-Yen

2011-10-01

We report the fabrication of mechanical lift-off high quality thin GaN with Hexagonal Inversed Pyramid (HIP) structures for vertical light emitting diodes (V-LEDs). The HIP structures were formed at the GaN/sapphire substrate interface under high temperature during KOH wet etching process. The average threading dislocation density (TDD) was estimated by transmission electron microscopy (TEM) and found the reduction from 2×109 to 1×108 cm-2. Raman spectroscopy analysis revealed that the compressive stress of GaN epilayer was effectively relieved in the thin-GaN LED with HIP structures. Finally, the mechanical lift-off process is claimed to be successful by using the HIP structures as a sacrificial layer during wafer bonding process.

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

PubMed

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

2018-05-04

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

Hydrogenation and hydrogen intercalation of hexagonal boron nitride on Ni(1 1 1): reactivity and electronic structure

NASA Astrophysics Data System (ADS)

Späth, F.; Gebhardt, J.; Düll, F.; Bauer, U.; Bachmann, P.; Gleichweit, C.; Görling, A.; Steinrück, H.-P.; Papp, C.

2017-09-01

We investigate the reactivity of hexagonal boron nitride (h-BN) on a Ni(1 1 1) single crystal towards atomic hydrogen over a wide exposure range. Near edge x-ray absorption fine structure and x-ray photoelectron spectroscopy (XPS) show that for low hydrogen exposures hydrogenation of the h-BN sheet is found. In contrast, intercalation of hydrogen between h-BN and the Ni(1 1 1) substrate occurs for high exposures. For intermediate regimes, a mixture of intercalation and hydrogenation is observed. From temperature-programmed desorption and temperature-programmed XPS experiments, we conclude that the hydrogen covalently bound to h-BN is rather stable with a desorption temperature of 600 K, while intercalated hydrogen is desorbing already at 390 K. Further insight into the structural arrangements and the thermodynamics of the system is obtained by comparing our experimental results with extensive density-functional theory calculations. Together with ultraviolet photoelectron spectroscopy measurements, the calculations provide detailed insight into the influence of hydrogenation on the electronic structure of h-BN.

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

DOE PAGES

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

2017-08-21

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

Large Reduction of Hot Spot Temperature in Graphene Electronic Devices with Heat-Spreading Hexagonal Boron Nitride.

PubMed

Choi, David; Poudel, Nirakar; Park, Saungeun; Akinwande, Deji; Cronin, Stephen B; Watanabe, Kenji; Taniguchi, Takashi; Yao, Zhen; Shi, Li

2018-04-04

Scanning thermal microscopy measurements reveal a significant thermal benefit of including a high thermal conductivity hexagonal boron nitride (h-BN) heat-spreading layer between graphene and either a SiO 2 /Si substrate or a 100 μm thick Corning flexible Willow glass (WG) substrate. At the same power density, an 80 nm thick h-BN layer on the silicon substrate can yield a factor of 2.2 reduction of the hot spot temperature, whereas a 35 nm thick h-BN layer on the WG substrate is sufficient to obtain a factor of 4.1 reduction. The larger effect of the h-BN heat spreader on WG than on SiO 2 /Si is attributed to a smaller effective heat transfer coefficient per unit area for three-dimensional heat conduction into the thick, low-thermal conductivity WG substrate than for one-dimensional heat conduction through the thin oxide layer on silicon. Consequently, the h-BN lateral heat-spreading length is much larger on WG than on SiO 2 /Si, resulting in a larger degree of temperature reduction.

Structural, electrical and magnetic study of Nd-Ni substituted W-type Hexaferrite

NASA Astrophysics Data System (ADS)

Khan, Imran; Sadiq, Imran; Ali, Irshad; Rana, Mazhar-Ud-Din; Najam-Ul-Haq, Muhammad; Shah, Afzal; Shakir, Imran; Naeem Ashiq, Muhammad

2016-01-01

A series of Nd-Ni substituted W-type hexaferrites with composition Sr1-xNdxCo2NiyFe16-yO27 (where x=0.0, 0.025, 0.050, 0.075, 0.1 and y=0.0, 0.25, 0.50, 0.75, 1) has been prepared by the chemical co-precipitation method. The effect of rare earth Nd substitution at strontium site while Ni at iron site on microstructure, electrical and magnetic properties has been investigated. All the XRD patterns of the synthesized materials show single W-type hexagonal phase without any other intermediate phases. SEM images show that the particles are homogeneous and hexagonal platelet-like shape. DC electrical resistivity measurements were carried out in temperature range of 298-673 K showing metal-to-semiconductor transition when doped with Nd-Ni. The magnetic properties such as saturation magnetization, remanence, squareness ratio and coercivity were calculated from hysteresis loops and were observed to increase with the increase in Nd-Ni concentration up to a certain substitution level which is beneficial for high density recording media.

MgF2 monolayer as an anti-reflecting material

NASA Astrophysics Data System (ADS)

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K.; Thakor, P. B.

2017-02-01

The single-layer atomic sheet of magnesium fluoride (MgF2) having 1H and 1T phase structure (hexagonal and tetragonal phase) has been calculated by density functional theory (DFT). Further, we have investigated the structural, electronic and optical properties such as frequency dependent dielectric function, absorption spectra, energy loss spectra, reflectivity, refractive index and optical conductivity of monolayer MgF2 for the direction of parallel and perpendicular electric field polarizations. Our results suggest that monolayer MgF2 provides promising applications in anti-reflection coatings, high-reflective systems and in opto-electronic materials.

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

PubMed

Douliez, Jean-Paul

2010-07-06

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

Terrestrial habitat selection and strong density-dependent mortality in recently metamorphosed amphibians.

PubMed

Patrick, David A; Harper, Elizabeth B; Hunter, Malcolm L; Calhoun, Aram J K

2008-09-01

To predict the effects of terrestrial habitat change on amphibian populations, we need to know how amphibians respond to habitat heterogeneity, and whether habitat choice remains consistent throughout the life-history cycle. We conducted four experiments to evaluate how the spatial distribution of juvenile wood frogs, Rana sylvatica (including both overall abundance and localized density), was influenced by habitat choice and habitat structure, and how this relationship changed with spatial scale and behavioral phase. The four experiments included (1) habitat manipulation on replicated 10-ha landscapes surrounding breeding pools; (2) short-term experiments with individual frogs emigrating through a manipulated landscape of 1 m wide hexagonal patches; and habitat manipulations in (3) small (4-m2); and (4) large (100-m2) enclosures with multiple individuals to compare behavior both during and following emigration. The spatial distribution of juvenile wood frogs following emigration resulted from differences in the scale at which juvenile amphibians responded to habitat heterogeneity during active vs. settled behavioral phases. During emigration, juvenile wood frogs responded to coarse-scale variation in habitat (selection between 2.2-ha forest treatments) but not to fine-scale variation. After settling, however, animals showed habitat selection at much smaller scales (2-4 m2). This resulted in high densities of animals in small patches of suitable habitat where they experienced rapid mortality. No evidence of density-dependent habitat selection was seen, with juveniles typically choosing to remain at extremely high densities in high-quality habitat, rather than occupying low-quality habitat. These experiments demonstrate how prediction of the terrestrial distribution of juvenile amphibians requires understanding of the complex behavioral responses to habitat heterogeneity. Understanding these patterns is important, given that human alterations to amphibian habitats may generate extremely high densities of animals, resulting in high density-dependent mortality.

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene.

PubMed

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-02

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm -3 at 325 MV m -1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m -1  · K -1 , which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene

NASA Astrophysics Data System (ADS)

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-01

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm-3 at 325 MV m-1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m-1 · K-1, which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

[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.

Energetics and formation mechanism of borders between hexagonal boron nitride and graphene

NASA Astrophysics Data System (ADS)

Sawahata, Hisaki; Yamanaka, Ayaka; Maruyama, Mina; Okada, Susumu

2018-06-01

We studied the energetics of two-dimensional heterostructures consisting of hexagonal boron nitride (h-BN) and graphene with respect to the border structure and heterobond species using density functional theory. A BC heterobond is energetically preferable at the border between h-BN and graphene. We also found that the polarization at the zigzag border increases the total energy of the heterostructures. Competition between the bond formation energy and the polarization energy leads to chiral borders at which BC heterobonds are dominant. By taking the formation process of the heterostructures into account, the zigzag border with BC heterobonds is found to be preferentially synthesized from graphene edges under hydrogen-rich conditions.

Hexagonal cadmium oxide nanodisks: Efficient scaffold for cyanide ion sensing and photo-catalytic applications.

PubMed

Sharma, Pankaj; Rana, Dilbag Singh; Umar, Ahmad; Kumar, Ramesh; Chauhan, Mohinder Singh; Chauhan, Suvarcha

2016-06-01

Herein, we report the large-scale low-temperature aqueous solution based synthesis of hexagonal-shaped cadmium oxide (CdO) nanodisks. The synthesized nanodisks were characterized in detail to investigate the morphological, structural, optical and compositional properties using various analytical tools. The detailed characterizations revealed that the synthesized CdO nanodisks are grown in high-density, possessing well-crystallinity with cubic crystal phase and exhibiting good optical properties. Further, the prepared CdO nanodisks were used as efficient scaffold for cyanide ion sensor and photocatalyst applications. A luminescent sensor for the determination of cyanide ion in aqueous solution was fabricated based on synthesized CdO nanodisks. The fabricated luminescent sensor exhibited an extremely low detection limit (~1.40μmolL(-1)) towards cyanide ion which is significantly lower than the maximum permitted value of cyanide ion by United States Environmental Protection Agency (EPA) for drinking water (7.69μmolL(-1)). The interference studies of the fabricated sensor also demonstrate excellent selectivity towards cyanide ions compared to other coexisting ions. As a photocatalyst, the synthesized CdO nanodisks exhibited high photodegradation (~99.7%) of toxic methyl orange dye just in 90min using 0.25g of CdO nanodisks. Copyright © 2016 Elsevier B.V. All rights reserved.

Engineering and Localization of Quantum Emitters in Large Hexagonal Boron Nitride Layers.

PubMed

Choi, Sumin; Tran, Toan Trong; Elbadawi, Christopher; Lobo, Charlene; Wang, Xuewen; Juodkazis, Saulius; Seniutinas, Gediminas; Toth, Milos; Aharonovich, Igor

2016-11-02

Hexagonal boron nitride is a wide-band-gap van der Waals material that has recently emerged as a promising platform for quantum photonics experiments. In this work, we study the formation and localization of narrowband quantum emitters in large flakes (up to tens of micrometers wide) of hexagonal boron nitride. The emitters can be activated in as-grown hexagonal boron nitride by electron irradiation or high-temperature annealing, and the emitter formation probability can be increased by ion implantation or focused laser irradiation of the as-grown material. Interestingly, we show that the emitters are always localized at the edges of the flakes, unlike most luminescent point defects in three-dimensional materials. Our results constitute an important step on the roadmap of deploying hexagonal boron nitride in nanophotonics applications.

Multi-object detection and tracking technology based on hexagonal opto-electronic detector

NASA Astrophysics Data System (ADS)

Song, Yong; Hao, Qun; Li, Xiang

2008-02-01

A novel multi-object detection and tracking technology based on hexagonal opto-electronic detector is proposed, in which (1) a new hexagonal detector, which is composed of 6 linear CCDs, has been firstly developed to achieve the field of view of 360 degree, (2) to achieve the detection and tracking of multi-object with high speed, the object recognition criterions of Object Signal Width Criterion (OSWC) and Horizontal Scale Ratio Criterion (HSRC) are proposed. In this paper, Simulated Experiments have been carried out to verify the validity of the proposed technology, which show that the detection and tracking of multi-object can be achieved with high speed by using the proposed hexagonal detector and the criterions of OSWC and HSRC, indicating that the technology offers significant advantages in Photo-electric Detection, Computer Vision, Virtual Reality, Augment Reality, etc.

Performance and usefulness of the Hexagon rapid diagnostic test in children with asymptomatic malaria living in the Mount Cameroon region.

PubMed

Wanji, Samuel; Kimbi, Helen K; Eyong, Joan E; Tendongfor, Nicholas; Ndamukong, Judith L

2008-05-22

Rapid and correct diagnosis of malaria is considered an important strategy in the control of the disease. However, it remains to be determined how well these tests can perform in those who harbour the parasite, but are asymptomatic, so that rapid diagnostic tests (RDTs) could be used in rapid mass surveillance in malaria control programmes. Microscopic and immunochromatographic diagnosis of malaria were performed on blood samples from the hyperendemic Mount Cameroon region. Thin and thick blood films were stained with Giemsa and examined under light microscopy for malaria parasites. The RDT was performed on the blood samples for the detection of Plasmodium species. In addition, the performance characteristics of the test were determined using microscopy as gold standard. Results revealed 40.32% to be positive for microscopy and 34.41% to be positive for the RDT. Parasites were detected in a greater proportion of samples as the parasite density increase. Plasmodium falciparum was the predominant Plasmodium species detected in the study population either by microscopy or by the RDT. Overall, the test recorded a sensitivity and specificity of 85.33% and 95.05% respectively, and an accuracy of 91.40%. The sensitivity and specificity of the RDT increased as parasite densities increased. The Hexagon Malaria Combi test showed a high sensitivity and specificity in diagnosing malaria in asymptomatic subjects and so could be suitable for use in mass surveillance programmes for the management and control of malaria.

An orthogonal oriented quadrature hexagonal image pyramid

NASA Technical Reports Server (NTRS)

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

1987-01-01

An image pyramid has been developed with basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The pyramid operates on a hexagonal sample lattice. The set of seven basis functions consist of three even high-pass kernels, three odd high-pass kernels, and one low-pass kernel. The three even kernels are identified when rotated by 60 or 120 deg, and likewise for the odd. The seven basis functions occupy a point and a hexagon of six nearest neighbors on a hexagonal sample lattice. At the lowest level of the pyramid, the input lattice is the image sample lattice. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing sq rt 7 larger than the previous level, so that the number of coefficients is reduced by a factor of 7 at each level. The relationship between this image code and the processing architecture of the primate visual cortex is discussed.

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

PubMed Central

Fratanduono, Dayne E.; Coppari, Federica; Newman, Matthew G.; Duffy, Thomas S.

2018-01-01

The high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as 10 times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ x-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-Si alloy with 7 weight % (wt %) Si adopts the hexagonal close-packed structure over the measured pressure range, whereas Fe-15wt%Si is observed in a body-centered cubic structure. This study represents the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3–Earth mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for these planets. PMID:29707632

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE PAGES

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.; ...

2018-04-25

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

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

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Identifying suitable substrates for high-quality graphene-based heterostructures

NASA Astrophysics Data System (ADS)

Banszerus, L.; Janssen, H.; Otto, M.; Epping, A.; Taniguchi, T.; Watanabe, K.; Beschoten, B.; Neumaier, D.; Stampfer, C.

2017-06-01

We report on a scanning confocal Raman spectroscopy study investigating the strain-uniformity and the overall strain and doping of high-quality chemical vapour deposited (CVD) graphene-based heterostuctures on a large number of different substrate materials, including hexagonal boron nitride (hBN), transition metal dichalcogenides, silicon, different oxides and nitrides, as well as polymers. By applying a hBN-assisted, contamination free, dry transfer process for CVD graphene, high-quality heterostructures with low doping densities and low strain variations are assembled. The Raman spectra of these pristine heterostructures are sensitive to substrate-induced doping and strain variations and are thus used to probe the suitability of the substrate material for potential high-quality graphene devices. We find that the flatness of the substrate material is a key figure for gaining, or preserving high-quality graphene.

Ordering nanoparticles with polymer brushes

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Stevens, Mark J.; Grest, Gary S.

2017-12-01

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a single layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. An interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.

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.

MOVPE growth of nitrogen- and aluminum-polar AlN on 4H-SiC

NASA Astrophysics Data System (ADS)

Lemettinen, J.; Okumura, H.; Kim, I.; Rudzinski, M.; Grzonka, J.; Palacios, T.; Suihkonen, S.

2018-04-01

We present a comprehensive study on metal-organic vapor phase epitaxy growth of N-polar and Al -polar AlN on 4H-SiC with 4° miscut using constant growth parameters. At a high temperature of 1165 °C, N-polar AlN layers had high crystalline quality whereas the Al-polar AlN surfaces had a high density of etch pits. For N-polar AlN, the V/III ratio below 1000 forms hexagonal hillocks, while the V/III ratio over 1000 yields step bunching without the hillocks. 1-μm-thick N-polar AlN layer grown in optimal conditions exhibited FWHMs of 307, 330 and 337 arcsec for (0 0 2), (1 0 2) and (2 0 1) reflections, respectively.

Reversible pressure-induced crystal-amorphous structural transformation in ice Ih

NASA Astrophysics Data System (ADS)

English, Niall J.; Tse, John S.

2014-08-01

Molecular dynamics (MD) simulation of depressurised high-density amorphous ice (HDA) at 80 K and at negative pressures has been performed. Over several attempts, HDA recrystallised to a form close to hexagonal ice Ih, albeit with some defects. The results support the hypothesis that compression of ice-Ih to HDA is a reversible first-order phase transition, with a large hysteresis. Therefore, it would appear that LDA is not truly amorphous. The elastic energy estimated from the area of the hysteresis loop is ca. 4.5 kJ/mol, in some way consistent with experimentally-determined accumulated successive heats of transformations from recovered HDA → ice Ih.

Static high pressure studies on Nd and Sc

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

Akella, J.; Xu, J.; Smith, G.S.

1985-06-24

We have investigated the crystal structural transformations in neodymium and scandium up to 4.0 GPa pressure and at room temperature, in a diamond-anvil high pressure apparatus. Nd has a double hexagonal-close packed (dhcp) structure at ambient pressure and temperature. Then it transforms to a face-centered cubic (fcc) structure at 3.8 GPa, which further transforms to a triple hexagonal-close packed structure (thcp) at about 18.0 GPa. In scandium we observed only one transformation from the hexagonal-close packed (hcp) structure at room temperature to a tetragonal structure. This transformation occurs between 19.0 and 23.2 GPa pressure.

Analysis of nanopore arrangement of porous alumina layers formed by anodizing in oxalic acid at relatively high temperatures

NASA Astrophysics Data System (ADS)

Zaraska, Leszek; Stępniowski, Wojciech J.; Jaskuła, Marian; Sulka, Grzegorz D.

2014-06-01

Anodic aluminum oxide (AAO) layers were formed by a simple two-step anodization in 0.3 M oxalic acid at relatively high temperatures (20-30 °C) and various anodizing potentials (30-65 V). The effect of anodizing conditions on structural features of as-obtained oxides was carefully investigated. A linear and exponential relationships between cell diameter, pore density and anodizing potential were confirmed, respectively. On the other hand, no effect of temperature and duration of anodization on pore spacing and pore density was found. Detailed quantitative and qualitative analyses of hexagonal arrangement of nanopore arrays were performed for all studied samples. The nanopore arrangement was evaluated using various methods based on the fast Fourier transform (FFT) images, Delaunay triangulations (defect maps), pair distribution functions (PDF), and angular distribution functions (ADF). It was found that for short anodizations performed at relatively high temperatures, the optimal anodizing potential that results in formation of nanostructures with the highest degree of pore order is 45 V. No direct effect of temperature and time of anodization on the nanopore arrangement was observed.

Electrically-driven GHz range ultrafast graphene light emitter (Conference Presentation)

NASA Astrophysics Data System (ADS)

Kim, Youngduck; Gao, Yuanda; Shiue, Ren-Jye; Wang, Lei; Aslan, Ozgur Burak; Kim, Hyungsik; Nemilentsau, Andrei M.; Low, Tony; Taniguchi, Takashi; Watanabe, Kenji; Bae, Myung-Ho; Heinz, Tony F.; Englund, Dirk R.; Hone, James

2017-02-01

Ultrafast electrically driven light emitter is a critical component in the development of the high bandwidth free-space and on-chip optical communications. Traditional semiconductor based light sources for integration to photonic platform have therefore been heavily studied over the past decades. However, there are still challenges such as absence of monolithic on-chip light sources with high bandwidth density, large-scale integration, low-cost, small foot print, and complementary metal-oxide-semiconductor (CMOS) technology compatibility. Here, we demonstrate the first electrically driven ultrafast graphene light emitter that operate up to 10 GHz bandwidth and broadband range (400 1600 nm), which are possible due to the strong coupling of charge carriers in graphene and surface optical phonons in hBN allow the ultrafast energy and heat transfer. In addition, incorporation of atomically thin hexagonal boron nitride (hBN) encapsulation layers enable the stable and practical high performance even under the ambient condition. Therefore, electrically driven ultrafast graphene light emitters paves the way towards the realization of ultrahigh bandwidth density photonic integrated circuits and efficient optical communications networks.

Nucleation Control for Large, Single Crystalline Domains of Monolayer Hexagonal Boron Nitride via Si-Doped Fe Catalysts

PubMed Central

2015-01-01

The scalable chemical vapor deposition of monolayer hexagonal boron nitride (h-BN) single crystals, with lateral dimensions of ∼0.3 mm, and of continuous h-BN monolayer films with large domain sizes (>25 μm) is demonstrated via an admixture of Si to Fe catalyst films. A simple thin-film Fe/SiO2/Si catalyst system is used to show that controlled Si diffusion into the Fe catalyst allows exclusive nucleation of monolayer h-BN with very low nucleation densities upon exposure to undiluted borazine. Our systematic in situ and ex situ characterization of this catalyst system establishes a basis for further rational catalyst design for compound 2D materials. PMID:25664483

Long-term corneal endothelial cell changes in pediatric intraocular lens reposition and exchange cases.

PubMed

Wang, Yan; Wu, Mingxing; Zhu, Liyuan; Liu, Yizhi

2012-04-01

To evaluate long-term corneal endothelial cell changes of intraocular lens (IOL) reposition and exchange in children. State key Laboratory of Ophthalmology, Zhongshan Ophthalmic Center, Sun Yat-sen University, Guangzhou, 510060, China In this retrospective study, all IOL reposition and exchange procedures performed in patients under 14 years old between January 1999 and April 2009 were included. Follow-up outcomes included corneal endothelial cell density, hexagonality, coefficient of variance, average cell size. IOL reposition procedures in 12 eyes (12 cases) (reposition group, RPG), and IOL exchanges in eight eyes (eight cases) (exchange group, EXG) were performed because of IOL pupillary capture or IOL dislocation. Median of follow-up was 44.5 months in RPG and 66.2 months in EXG. The density of corneal endothelial cells in RPG (2,053 ± 493/mm(2)) and EXG (2,100 ± 758/mm(2)) was significantly decreased in comparison to the control eyes (3,116 ± 335/mm(2)). Hexagonality of corneal endothelial cells and coefficient of variance showed no difference among the control group, RPG and EXG (P > 0.05). The density of corneal endothelial cells was conspicuously decreased after IOL reposition or exchange procedures in childhood cases. Longer follow-up must be conducted in these cases.

Concentration specific and tunable photoresponse of bismuth vanadate functionalized hexagonal ZnO nanocrystals based photoanodes for photoelectrochemical application

NASA Astrophysics Data System (ADS)

Singh, Sonal; Ruhela, Aakansha; Rani, Sanju; Khanuja, Manika; Sharma, Rishabh

2018-02-01

In the present work, dual layer BiVO4/ZnO photoanode is instigated for photo-electrochemical (PEC) water splitting applications. Two different photocatalytic layers ZnO and BiVO4, reduces charge carrier recombination and charge transfer resistance at photoanode/electrolyte junction. The concentration-specific, tunable and without 'spike and overshoot' features, photocurrent density response is originated by varying BiVO4 concentration in the BiVO4/ZnO photoanode. The crystal structure of ZnO (hexagonal wurtzite structure) and BiVO4 (monoclinic scheelite structure) is confirmed by X-ray diffraction studies. The band gap of BiVO4/ZnO was estimated to be ca. 2.42 eV through Kubler-Munk function F(R∞) using diffuse reflectance spectroscopy. Electrochemical behavior of samples was analyzed with photocurrent measurements, electrochemical impedance, Mott-Schottky plots, bulk separation efficiency and surface transfer efficiency. The maximum photocurrent density of BiVO4/ZnO photoanode was found to be 2.3 times higher than pristine ZnO sample.0.038 M BiVO4/ZnO exhibited the highest separation efficiency of 72% and surface transfer efficiency of 64.7% at +1.23 V vs. RHE. Mott-Schottky study revealed the maximum charge carrier density in the same sample.

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.

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

NASA Technical Reports Server (NTRS)

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

2001-01-01

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

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.

Continuous Growth of Hexagonal Graphene and Boron Nitride In-Plane Heterostructures by Atmospheric Pressure Chemical Vapor Deposition

PubMed Central

Han, Gang Hee; Rodríguez-Manzo, Julio A.; Lee, Chan-Woo; Kybert, Nicholas J.; Lerner, Mitchell B.; Qi, Zhengqing John; Dattoli, Eric N.; Rappe, Andrew M.; Drndic, Marija; Charlie Johnson, A. T.

2013-01-01

Graphene-boron nitride monolayer heterostructures contain adjacent electrically active and insulating regions in a continuous, single-atom thick layer. To date structures were grown at low pressure, resulting in irregular shapes and edge direction, so studies of the graphene-boron nitride interface were restricted to microscopy of nano-domains. Here we report templated growth of single crystalline hexagonal boron nitride directly from the oriented edge of hexagonal graphene flakes by atmospheric pressure chemical vapor deposition, and physical property measurements that inform the design of in-plane hybrid electronics. Ribbons of boron nitride monolayer were grown from the edge of a graphene template and inherited its crystallographic orientation. The relative sharpness of the interface was tuned through control of growth conditions. Frequent tearing at the graphene-boron nitride interface was observed, so density functional theory was used to determine that the nitrogen-terminated interface was prone to instability during cool down. The electronic functionality of monolayer heterostructures was demonstrated through fabrication of field effect transistors with boron nitride as an in-plane gate dielectric. PMID:24182310

Continuous growth of hexagonal graphene and boron nitride in-plane heterostructures by atmospheric pressure chemical vapor deposition.

PubMed

Han, Gang Hee; Rodríguez-Manzo, Julio A; Lee, Chan-Woo; Kybert, Nicholas J; Lerner, Mitchell B; Qi, Zhengqing John; Dattoli, Eric N; Rappe, Andrew M; Drndic, Marija; Johnson, A T Charlie

2013-11-26

Graphene-boron nitride monolayer heterostructures contain adjacent electrically active and insulating regions in a continuous, single-atom thick layer. To date structures were grown at low pressure, resulting in irregular shapes and edge direction, so studies of the graphene-boron nitride interface were restricted to the microscopy of nanodomains. Here we report templated growth of single crystalline hexagonal boron nitride directly from the oriented edge of hexagonal graphene flakes by atmospheric pressure chemical vapor deposition, and physical property measurements that inform the design of in-plane hybrid electronics. Ribbons of boron nitride monolayer were grown from the edge of a graphene template and inherited its crystallographic orientation. The relative sharpness of the interface was tuned through control of growth conditions. Frequent tearing at the graphene-boron nitride interface was observed, so density functional theory was used to determine that the nitrogen-terminated interface was prone to instability during cool down. The electronic functionality of monolayer heterostructures was demonstrated through fabrication of field effect transistors with boron nitride as an in-plane gate dielectric.

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

Shapes on a plane: Evaluating the impact of projection distortion on spatial binning

USGS Publications Warehouse

Battersby, Sarah E.; Strebe, Daniel “daan”; Finn, Michael P.

2017-01-01

One method for working with large, dense sets of spatial point data is to aggregate the measure of the data into polygonal containers, such as political boundaries, or into regular spatial bins such as triangles, squares, or hexagons. When mapping these aggregations, the map projection must inevitably distort relationships. This distortion can impact the reader’s ability to compare count and density measures across the map. Spatial binning, particularly via hexagons, is becoming a popular technique for displaying aggregate measures of point data sets. Increasingly, we see questionable use of the technique without attendant discussion of its hazards. In this work, we discuss when and why spatial binning works and how mapmakers can better understand the limitations caused by distortion from projecting to the plane. We introduce equations for evaluating distortion’s impact on one common projection (Web Mercator) and discuss how the methods used generalize to other projections. While we focus on hexagonal binning, these same considerations affect spatial bins of any shape, and more generally, any analysis of geographic data performed in planar space.

Site specific physics in RT5 (R = rare earths and T = transition metals) materials

NASA Astrophysics Data System (ADS)

Paudyal, Durga

Most of RT5 compounds form in hexagonal CaCu5-type structure with three non-equivalent sites: R (1a), T (2c), and T (3g). R atoms sit in the middle of the T (2c) hexagonal layers. Advanced density functional theory calculations including on-site electron correlation and spin orbit coupling show crystal field split localized R 4f states, which are responsible for the large part of the magnetic anisotropy exhibited by these systems. In addition, the hexagonal T (2c) layers help enhancing the magnetic anisotropy. Partially quenched R 4f orbital moment is the origin of magnetic anisotropy which also helps enhancing magnetic moment. The interchange of T sites by other transition metals and the partial substitution of R atoms by transition metals could optimize needed magnetic moment and magnetic anisotropy by forming a complex geometry structure favoring permanent magnetic properties. This research is supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing office.

Pressure-induced structural transformations in lanthanide titanates: La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}

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

Zhang, F.X., E-mail: zhangfx@umich.ed; Wang, J.W.; Lang, M.

The structure of orthorhombic rare earth titanates of La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}, where Ti cations are in five-fold coordination with oxygen, has been studied at high pressures by X-ray diffraction (XRD), Raman scattering measurements, and quantum mechanical calculations. Both XRD and Raman results indicated two pressure-induced phase transitions during the process. An orthorhombic super cell (axbx2c) formed at a pressure between 6 and 10 GPa, and then transformed to a hexagonal high-pressure phase accompanied by partial decomposition. The hexagonal high-pressure phase is quenchable. Detailed structural analysis indicated that the five-coordinated TiO{sub 5} polyhedra remain during the formationmore » of super cell, but the orthorhombic-to-hexagonal phase transition at high pressures is a reconstructive process, and the five-fold Ti-O coordination increased to more than 6. This phase transition sequence was verified by quantum mechanical calculations. - Graphical abstract: At high pressures, La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5} transform from the orthorhombic phase to an axbx2c superlattice of the orthorhombic structure and then to a hexagonal high-pressure phase. Display Omitted« less

Synthesis of zinc oxide nanostructures on graphene/glass substrate by electrochemical deposition: effects of current density and temperature.

PubMed

Hambali, Nur Ashikyn; Yahaya, Hafizal; Mahmood, Mohamad Rusop; Terasako, Tomoaki; Hashim, Abdul Manaf

2014-01-01

The electrochemical growth of zinc oxide (ZnO) nanostructures on graphene on glass using zinc nitrate hexahydrate was studied. The effects of current densities and temperatures on the morphological, structural, and optical properties of the ZnO structures were studied. Vertically aligned nanorods were obtained at a low temperature of 75°C, and the diameters increased with current density. Growth temperature seems to have a strong effect in generating well-defined hexagonal-shape nanorods with a smooth top edge surface. A film-like structure was observed for high current densities above -1.0 mA/cm(2) and temperatures above 80°C due to the coalescence between the neighboring nanorods with large diameter. The nanorods grown at a temperature of 75°C with a low current density of -0.1 mA/cm(2) exhibited the highest density of 1.45 × 10(9) cm(-2). X-ray diffraction measurements revealed that the grown ZnO crystallites were highly oriented along the c-axis. The intensity ratio of the ultraviolet (UV) region emission to the visible region emission, I UV/I VIS, showed a decrement with the current densities for all grown samples. The samples grown at the current density below -0.5 mA/cm(2) showed high I UV/I VIS values closer to or higher than 1.0, suggesting their fewer structural defects. For all the ZnO/graphene structures, the high transmittance up to 65% was obtained at the light wavelength of 550 nm. Structural and optical properties of the grown ZnO structures seem to be effectively controlled by the current density rather than the growth temperature. ZnO nanorod/graphene hybrid structure on glass is expected to be a promising structure for solar cell which is a conceivable candidate to address the global need for an inexpensive alternative energy source.

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

NASA Astrophysics Data System (ADS)

Chen, Ya-Zhou; Zhou, Liu-Cheng; He, Wei-Feng; Sun, Yu; Li, Ying-Hong; Jiao, Yang; Luo, Si-Hai

2017-01-01

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and [1̅10] directions.

Enhanced Switchable Ferroelectric Photovoltaic Effects in Hexagonal Ferrite Thin Films via Strain Engineering.

PubMed

Han, Hyeon; Kim, Donghoon; Chu, Kanghyun; Park, Jucheol; Nam, Sang Yeol; Heo, Seungyang; Yang, Chan-Ho; Jang, Hyun Myung

2018-01-17

Ferroelectric photovoltaics (FPVs) are being extensively investigated by virtue of switchable photovoltaic responses and anomalously high photovoltages of ∼10 4 V. However, FPVs suffer from extremely low photocurrents due to their wide band gaps (E g ). Here, we present a promising FPV based on hexagonal YbFeO 3 (h-YbFO) thin-film heterostructure by exploiting its narrow E g . More importantly, we demonstrate enhanced FPV effects by suitably exploiting the substrate-induced film strain in these h-YbFO-based photovoltaics. A compressive-strained h-YbFO/Pt/MgO heterojunction device shows ∼3 times enhanced photovoltaic efficiency than that of a tensile-strained h-YbFO/Pt/Al 2 O 3 device. We have shown that the enhanced photovoltaic efficiency mainly stems from the enhanced photon absorption over a wide range of the photon energy, coupled with the enhanced polarization under a compressive strain. Density functional theory studies indicate that the compressive strain reduces E g substantially and enhances the strength of d-d transitions. This study will set a new standard for determining substrates toward thin-film photovoltaics and optoelectronic devices.

Theoretical Analysis of Thermal Transport in Graphene Supported on Hexagonal Boron Nitride: The Importance of Strong Adhesion Due to π -Bond Polarization

NASA Astrophysics Data System (ADS)

Pak, Alexander J.; Hwang, Gyeong S.

2016-09-01

One important attribute of graphene that makes it attractive for high-performance electronics is its inherently large thermal conductivity (κ ) for the purposes of thermal management. Using a combined density-functional theory and classical molecular-dynamics approach, we predict that the κ of graphene supported on hexagonal boron nitride (h -BN) can be as large as 90% of the κ of suspended graphene, in contrast to the significant suppression of κ (more than 70% reduction) on amorphous silica. Interestingly, we find that this enhanced thermal transport is largely attributed to increased lifetimes of the in-plane acoustic phonon modes, which is a notable contrast from the dominant contribution of out-of-plane acoustic modes in suspended graphene. This behavior is possible due to the charge polarization throughout graphene that induces strong interlayer adhesion between graphene and h -BN. These findings highlight the potential benefit of layered dielectric substrates such as h -BN for graphene-based thermal management, in addition to their electronic advantages. Furthermore, our study brings attention to the importance of understanding the interlayer interactions of graphene with layered dielectric materials which may offer an alternative technological platform for substrates in electronics.

First-Principles Study on the Structural and Magnetic Properties of Iron Hydride

NASA Astrophysics Data System (ADS)

Tsumuraya, Takao; Matsuura, Yasuyuki; Shishidou, Tatsuya; Oguchi, Tamio

2012-06-01

The magnetic and structural properties of iron hydride FeH with the double hexagonal close-packed (dhcp) and hexagonal close-packed (hcp) structures are investigated by first-principles density-functional theory calculations with a spin-polarized form of generalized gradient approximation. All the calculations are performed using all-electron full-potential linearized augmented plane wave method. Both dhcp and hcp FeH are ferromagnetic at ambient pressure. The ferromagnetic ordering of the dhcp structure collapses at a pressure of 48 GPa, while that of the hcp structure vanishes gradually from 48 GPa. The modification in the density of states (DOS) due to the applied pressure causes the collapse of the magnetization. The difference in magnetic moment reduction between dhcp and hcp FeH is attributed to their DOS around the Fermi level. The calculated magnetocrystalline anisotropy energies between in-plane and out-of-plane spin orientations are found to be 124 μeV/Fe for the dhcp structure, and 100 μeV/Fe for the hcp structure. The easy axis is in-plane direction for both structures.

A LDA + U study of the photoemission spectra of the double hexagonal close packed phases of Am and Cm

NASA Astrophysics Data System (ADS)

Islam, M. Fhokrul; Ray, Asok K.

2010-05-01

We have investigated the photoemission spectra and other electronic structure properties such as equilibrium volume and bulk modulus of double hexagonal close packed (dhcp) americium and the density of states (DOS) and magnetic properties of dhcp curium using the LDA+U method. Our calculations show that spin polarized americium is energetically favorable but spin degenerate configuration produces experimental quantities significantly better than those calculated using the spin polarized configuration. The density of states calculated using LDA+U with both non-magnetic and spin polarized configurations is compared and the non-magnetic DOS is shown to be in good agreement with experimental photoemission spectra when U=4.5 eV. In spin polarized case, the onsite interaction parameter, U, is observed to increase the splitting between occupied and unoccupied bands by enhancing the Stoner parameter. The DOS of both non-magnetic americium and anti-ferromagnetic curium are shown to be in good agreement with that calculated using dynamical mean field theory for these two heavy actinides. For curium exchange interaction appears to play a dominant role in magnetic stability.

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE PAGES

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

2016-12-21

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

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

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

NASA Astrophysics Data System (ADS)

Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2017-02-01

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures.

PubMed

Johnson, Craig R; Tsoi, Georgiy M; Vohra, Yogesh K

2017-02-15

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

High-temperature molecular dynamics simulation of aragonite.

PubMed

Miyake, Akira; Kawano, Jun

2010-06-09

For molecular dynamics simulations using aragonite structure as the initial state, a new phase of space group P6₃22 (hexagonal aragonite) appeared at temperatures above 510 K at a pressure of 1 atm. It was a first-order phase transition which occurs metastably within the stable region of calcite and the dT/dP slope of the phase boundary between orthorhombic and hexagonal aragonite was about 1.25 × 10³ K GPa⁻¹. In the hexagonal aragonite structure, CO₃ groups were rotated by 30° around the c axis and move up and down along the c axis from their position in aragonite, and Ca ions were six-coordinated as they are in calcite. The CaO₆ octahedron of hexagonal aragonite was strongly distorted, whereas in the calcite structure it is an almost ideal octahedron. The transition between hexagonal and orthorhombic aragonite involves only small movements of CO₃ groups. Therefore, it is possible that hexagonal aragonite plays an important part in the metastable formation of aragonite within the stability field of calcite and in the development of sector trilling in aragonite.

Alcohol-assisted debridement in PRK with intraoperative mitomycin C.

PubMed

Nassiri, Nader; Sheibani, Kourosh; Safi, Sare; Haghnegahdar, Maryam; Nassiri, Saman; Panahi, Nekoo; Mehravaran, Shiva; Nassiri, Nariman

2014-09-01

To compare corneal stromal and endothelial cells after photorefractive keratectomy with intraoperative mitomycin C in alcohol-assisted versus mechanical epithelial debridement using confocal microscopy. This prospective randomized comparative study was performed on 88 eyes (44 patients) with myopia up to -6.00 diopters. The right eye of each patient was randomly assigned to either mechanical or alcohol-assisted groups, and the left eye was assigned to the alternate group. Confocal microscopy was performed preoperatively and at 3 months postoperatively. The main outcome measures were epithelial thickness; number of keratocytes in the anterior, mid-, and posterior stroma; and characteristics of the central corneal endothelial cells in terms of density, mean cell area, and polymegathism and hexagonality. Three months after surgery, no statistically significant difference was noted between the study groups in terms of epithelial thickness. We also found no statistically significant difference in central corneal endothelial cells regarding cell density, mean cell area, hexagonality, or polymegathism. Compared with baseline values, the density of mid- and posterior stromal keratocytes showed no significant change in either group, whereas it decreased significantly in the anterior stroma in both groups 3 months after surgery. We found that the adverse effects of photorefractive keratectomy with mitomycin C on central corneal endothelial cells were comparable between the mechanical and alcohol-assisted epithelial debridement groups and the significant decrease in postoperative keratocyte density in anterior stroma was comparable between the two groups. The choice of their application could be left to the discretion of the ophthalmologist.

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.

Growth mechanism and optical properties of aligned hexagonal ZnO nanoprisms synthesized by noncatalytic thermal evaporation.

PubMed

Umar, Ahmad; Karunagaran, B; Kim, S H; Suh, E-K; Hahn, Y B

2008-05-19

Vertically aligned perfectly hexagonal-shaped ZnO nanoprisms have been grown on a Si(100) substrate via a noncatalytic thermal evaporation process by using metallic zinc powder in the presence of oxygen gas. The as-grown nanoprisms consist of ultra smooth Zn-terminated (0001) facets bounded with the {0110} surfaces. The as-synthesized products are single-crystalline with the wurtzite hexagonal phase and grown along the [0001] direction, as confirmed from the detailed structural investigations. The presence of a sharp and strong nonpolar optical phonon high-E2 mode at 437 cm(-1) in the Raman scattering spectrum further confirms good crystallinity and wurtzite hexagonal phase for the as-grown products. The as-grown nanoprisms exhibit a strong near-band-edge emission with a very weak deep-level emission in the room-temperature and low-temperature photoluminescence measurements, confirming good optical properties for the deposited products. Moreover, systematic time-dependent experiments were also performed to determine the growth process of the grown vertically aligned nanoprisms.

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors

NASA Astrophysics Data System (ADS)

Li, Delong; Gong, Youning; Pan, Chunxu

2016-07-01

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage.

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors

PubMed Central

Li, Delong; Gong, Youning; Pan, Chunxu

2016-01-01

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage. PMID:27406239

Facile synthesis of hybrid CNTs/NiCo2S4 composite for high performance supercapacitors.

PubMed

Li, Delong; Gong, Youning; Pan, Chunxu

2016-07-11

In this work, a novel carbon nanotubes (CNTs)/NiCo2S4 composite for high performance supercapacitors was prepared via a simple chemical bath deposition combined with a post-anion exchange reaction. The morphologies and phase structures of the composites were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy (Raman), X-ray photoelectron spectroscopy (XPS) and low-temperature sorption of nitrogen (BET). The electro-chemical tests revealed that the CNT/NiCo2S4 composite exhibited high electrochemical performance, because the CNTs were used as a conductive network for the NiCo2S4 hexagonal nanoplates. Compared with pure NiCo2S4 and the mechanically mixed CNTs/NiCo2S4 composite, the CNTs/NiCo2S4 composite electrode material exhibited excellent supercapacitive performance, such as a high specific capacitance up to 1537 F/g (discharge current density of 1 A/g) and an outstanding rate capability of 78.1% retention as the discharge current density increased to 100 A/g. It is therefore expected to be a promising alternative material in the area of energy storage.

Enhanced electrochemical capacitance of polyimidazole coated covellite CuS dispersed CNT composite materials for application in supercapacitors.

PubMed

Ravi, Seenu; Gopi, Chandu V V M; Kim, Hee Je

2016-08-02

Great attention has been paid to the design and synthesis of distinct core/shell heterostructures for high-performance supercapacitors. We have prepared unique heterostructures consisting of polyimidazole-coated copper sulphide over a carbon nanotube network (CuS@CNT) on nickel foam, which was accomplished through a facile and cost-effective solvothermal method combined with a dip coating process. Hexagonal covellite CuS nanoparticles were dispersed on CNTs using a solvothermal method where dimethylformamide and distilled water were used as solvents. The synthesized CuS and CuS@CNT supercapacitor electrode materials were thoroughly characterized. The polymer supported electrode (PIM/CuS@CNT) shows a high areal capacitance of 1.51 F cm(-2) at a current density of 1.2 A g(-1), which is higher than the CuS@CNT electrode and many other previously reported CuS electrode materials. After 1000 cycles at a high current density of 1.2 A g(-1), the retention rate is 92%, indicating good long-term cycling stability. These results indicate that the PIM/CuS@CNT electrode is promising for high-performance supercapacitor applications.

Fabrication of high-transmission microporous membranes by proton beam writing-based molding technique

NASA Astrophysics Data System (ADS)

Wang, Liping; Meyer, Clemens; Guibert, Edouard; Homsy, Alexandra; Whitlow, Harry J.

2017-08-01

Porous membranes are widely used as filters in a broad range of micro and nanofluidic applications, e.g. organelle sorters, permeable cell growth substrates, and plasma filtration. Conventional silicon fabrication approaches are not suitable for microporous membranes due to the low mechanical stability of thin film substrates. Other techniques like ion track etching are limited to the production of randomly distributed and randomly orientated pores with non-uniform pore sizes. In this project, we developed a procedure for fabricating high-transmission microporous membranes by proton beam writing (PBW) with a combination of spin-casting and soft lithography. In this approach, focused 2 MeV protons were used to lithographically write patterns consisting of hexagonal arrays of high-density pillars of few μm size in a SU-8 layer coated on a silicon wafer. After development, the pillars were conformably coated with a thin film of poly-para-xylylene (Parylene)-C release agent and spin-coated with polydimethylsiloxane (PDMS). To facilitate demolding, a special technique based on the use of a laser-cut sealing tape ring was developed. This method facilitated the successful delamination of 20-μm thick PDMS membrane with high-density micropores from the mold without rupture or damage.

Graded bandgap perovskite solar cells.

PubMed

Ergen, Onur; Gilbert, S Matt; Pham, Thang; Turner, Sally J; Tan, Mark Tian Zhi; Worsley, Marcus A; Zettl, Alex

2017-05-01

Organic-inorganic halide perovskite materials have emerged as attractive alternatives to conventional solar cell building blocks. Their high light absorption coefficients and long diffusion lengths suggest high power conversion efficiencies, and indeed perovskite-based single bandgap and tandem solar cell designs have yielded impressive performances. One approach to further enhance solar spectrum utilization is the graded bandgap, but this has not been previously achieved for perovskites. In this study, we demonstrate graded bandgap perovskite solar cells with steady-state conversion efficiencies averaging 18.4%, with a best of 21.7%, all without reflective coatings. An analysis of the experimental data yields high fill factors of ∼75% and high short-circuit current densities up to 42.1 mA cm -2 . The cells are based on an architecture of two perovskite layers (CH 3 NH 3 SnI 3 and CH 3 NH 3 PbI 3-x Br x ), incorporating GaN, monolayer hexagonal boron nitride, and graphene aerogel.

New dual-curvature microlens array with a high fill-factor for organic light emitting diode modules

NASA Astrophysics Data System (ADS)

Lin, Tsung-Hung; Yang, Hsiharng; Chao, Ching-Kong; Shui, Hung-Chi

2013-09-01

A new method for fabricating a novel dual-curvature microlens array with a high fill-factor using proximity printing in a lithography process is reported. The lens shapes include dual-curvature, which is a novel shape composed of triangles and hexagons. We utilized UV proximity printing by controlling a printing gap between the mask and substrate. The designed high density microlens array pattern can fabricate a dual-curvature microlens array with a high fill-factor in a photoresist material. It is due to the UV light diffraction which deflects away from the aperture edges and produces a certain exposure in the photoresist material outside the aperture edges. A dual-curvature microlens array with a height ratio of 0.48 can boost axial luminance up to 22%. Therefore, the novel dual-curvature microlens array offers an economical solution for increasing the luminance of organic light emitting diodes.

Electronic Structure of Two-Dimensional Hydrocarbon Networks of sp2 and sp3 C Atoms

NASA Astrophysics Data System (ADS)

Fujii, Yasumaru; Maruyama, Mina; Wakabayashi, Katsunori; Nakada, Kyoko; Okada, Susumu

2018-03-01

Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon atoms, which are alternately arranged in a hexagonal manner. All networks were semiconductors with a finite energy gap at the Γ point, which monotonically decreased with the increase of the oligoacene length. As a result of a Kagome network of oligoacene connected through sp3 C atoms, the networks possess peculiar electron states in their valence and conduction bands, which consist of a flat dispersion band and a Dirac cone. The total energy of the networks depends on the oligoacene length and has a minimum for the network comprising naphthalene.

Polymorphism of phosphoric oxide

USGS Publications Warehouse

Hill, W.L.; Faust, G.T.; Hendricks, S.B.

1943-01-01

The melting points and monotropic relationship of three crystalline forms of phosphoric oxide were determined by the method of quenching. Previous vapor pressure data are discussed and interpreted to establish a pressure-temperature diagram (70 to 600??) for the one-component system. The system involves three triple points, at which solid, liquid and vapor (P4O10) coexist in equilibrium, namely: 420?? and 360 cm., 562?? and 43.7 cm. and 580?? and 55.5 cm., corresponding to the hexagonal, orthorhombic and stable polymorphs, respectively, and at least two distinct liquids, one a stable polymer of the other, which are identified with the melting of the stable form and the hexagonal modification, respectively. Indices of refraction of the polymorphs and glasses were determined. The density and the thermal, hygroscopic and structural properties of the several phases are discussed.

First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster

PubMed Central

Ren, Hongjiang; Huang, Xinwei; Li, Shuna

2017-01-01

The V-centered bicapped hexagonal antiprism structure (A), as the most stable geometry of the cationic V15+ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It is found that the A structure can be stabilized by 18 delocalized 3c-2e σ-bonds on outer V3 triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V4 moiety, and the features are related to the strong p-d hybridization of the cluster. The total magnetic moments on the cluster are predicted to be 2.0 µB, which come mainly from the central vanadium atom. PMID:28665337

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

Thermal equation of state of hcp-iron: Constraint on the density deficit of Earth's solid inner core: THERMAL EQUATION OF STATE OF HCP-IRON

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

Fei, Yingwei; Murphy, Caitlin; Shibazaki, Yuki

We conducted high-pressure experiments on hexagonal close packed iron (hcp-Fe) in MgO, NaCl, and Ne pressure-transmitting media and found general agreement among the experimental data at 300 K that yield the best fitted values of the bulk modulus K 0 = 172.7(±1.4) GPa and its pressure derivative K 0'= 4.79(±0.05) for hcp-Fe, using the third-order Birch-Murnaghan equation of state. Using the derived thermal pressures for hcp-Fe up to 100 GPa and 1800 K and previous shockwave Hugoniot data, we developed a thermal equation of state of hcp-Fe. The thermal equation of state of hcp-Fe is further used to calculate themore » densities of iron along adiabatic geotherms to define the density deficit of the inner core, which serves as the basis for developing quantitative composition models of the Earth's inner core. We determine the density deficit at the inner core boundary to be 3.6%, assuming an inner core boundary temperature of 6000 K.« less

Ordering nanoparticles with polymer brushes

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

Cheng, Shengfeng; Stevens, Mark J.; Grest, Gary S.

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a singlemore » layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. As a result, an interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.« less

Ordering nanoparticles with polymer brushes

DOE PAGES

Cheng, Shengfeng; Stevens, Mark J.; Grest, Gary S.

2017-12-08

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a singlemore » layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. As a result, an interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.« less

Copper vapor-assisted growth of hexagonal graphene domains on silica islands

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

Li, Jun; Que, Yande; Jiang, Lili

2016-07-11

Silica (SiO{sub 2}) islands with a dendritic structure were prepared on polycrystalline copper foil, using silane (SiH{sub 4}) as a precursor, by annealing at high temperature. Assisted by copper vapor from bare sections of the foil, single-layer hexagonal graphene domains were grown directly on the SiO{sub 2} islands by chemical vapor deposition. Scanning electron microscopy, atomic force microscopy, Raman spectra, and X-ray photoelectron spectroscopy confirm that hexagonal graphene domains, each measuring several microns, were synthesized on the silica islands.

Bi2Te3 thin hexagonal nanoplatelets: Synthesis and its characterization studies

NASA Astrophysics Data System (ADS)

Vinoth, S.; Balaganapathi, T.; KaniAmuthan, B.; Arun, T.; Muthuselvam, I. Panneer; Chou, Fang-Cheng; Thilakan, P.

2017-08-01

Solvothermal synthesis and optimization of pure Bismuth telluride (Bi2Te3) hexagonal nanoplatelets was carried out from Bismuth Oxide (Bi2O3) and Tellurium dioxide (TeO2). XRD measurements revealed a sensitive change in crystallization behaviour in correlation with variation in Te/Bi stoichiometry identified through the exchange in intensities between (10 10 ̅) and (110) peaks. Further, Energy Dispersive X-ray (EDAX) analysis revealed the variation in Te/Bi ratio with respect to autoclave temperature. Field emission scanning electron Microscope (FESEM) and the high resolution transmission electron Microscope (HRTEM) studies show the complete growth of hexagonal nanoplatelets at 200 °C. Confocal Micro-Raman measurements revealed the occurrence of symmetry breaking in the synthesized hexagonal nanoplatelets. The electrical conductivity and the activation energy were recorded as 6.01×10-3 S/m and 0.042 eV respectively. Highest maximum absolute value of Seebeck coefficient of -355 μV/K was obtained for the hexagonal nanoplatelets.

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

NASA Astrophysics Data System (ADS)

Sono, Tleyane J.; Riziotis, Christos; Mailis, Sakellaris; Eason, Robert W.

2017-09-01

Fabrication capabilities of high optical quality hexagonal superstructures by chemical etching of inverted ferroelectric domains in lithium niobate platform suggests a route for efficient implementation of compact hexagonal microcavities. Such nonlinear optical hexagonal micro-resonators are proposed as a platform for second harmonic generation (SHG) by the combined mechanisms of total internal reflection (TIR) and quasi-phase-matching (QPM). The proposed scheme for SHG via TIR-QPM in a hexagonal microcavity can improve the efficiency and also the compactness of SHG devices compared to traditional linear-type based devices. A simple theoretical model based on six-bounce trajectory and phase matching conditions was capable for obtaining the optimal cavity size. Furthermore numerical simulation results based on finite difference time domain beam propagation method analysis confirmed the solutions obtained by demonstrating resonant operation of the microcavity for the second harmonic wave produced by TIR-QPM. Design aspects, optimization issues and characteristics of the proposed nonlinear device are presented.

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

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

Si, M. S.; Gao, Daqiang, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn; Yang, Dezheng

2014-05-28

Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets, which possess only s and p electrons in comparison with normal ferromagnets based on localized d or f electrons, is a current challenge. In this work, we report an experimental finding that the ferromagnetic coupling is an intrinsic property of hexagonal boron nitride nanosheets, which has never been reported before. Moreover, we further confirm it from ab initio calculations. We show that the measured ferromagnetism should be attributed to the localized π states at edges, where the electron-electron interaction plays the role in this ferromagnetic ordering. More importantly, we demonstratemore » such edge-induced ferromagnetism causes a high Curie temperature well above room temperature. Our systematical work, including experimental measurements and theoretical confirmation, proves that such unusual room temperature ferromagnetism in hexagonal boron nitride nanosheets is edge-dependent, similar to widely reported graphene-based materials. It is believed that this work will open new perspectives for hexagonal boron nitride spintronic devices.« less

Plasma in-liquid method for reduction of zinc oxide in zinc nanoparticle synthesis

NASA Astrophysics Data System (ADS)

Amaliyah, Novriany; Mukasa, Shinobu; Nomura, Shinfuku; Toyota, Hiromichi; Kitamae, Tomohide

2015-02-01

Metal air-batteries with high-energy density are expected to be increasingly applied in electric vehicles. This will require a method of recycling air batteries, and reduction of metal oxide by generating plasma in liquid has been proposed as a possible method. Microwave-induced plasma is generated in ethanol as a reducing agent in which zinc oxide is dispersed. Analysis by energy-dispersive x-ray spectrometry (EDS) and x-ray diffraction (XRD) reveals the reduction of zinc oxide. According to images by transmission electron microscopy (TEM), cubic and hexagonal metallic zinc particles are formed in sizes of 30 to 200 nm. Additionally, spherical fiber flocculates approximately 180 nm in diameter are present.

Morphology-Dependent Hardness of Cr7C3-Ni-Rich Alloy Composite vs Orientation Independent Hardness of Cr7C3 Primary Phase in a Laser Clad Microstructure

NASA Astrophysics Data System (ADS)

Venkatesh, Lakshmi Narayanan; Suresh Babu, Pitchuka; Gundakaram, Ravi Chandra; Doherty, Roger D.; Joshi, Shrikant V.; Samajdar, Indradev

2017-04-01

Microstructural evolution with superheating was studied in chromium carbide-nickel coatings deposited by laser cladding. At lower superheating, selective growth of <0001> direction from the high density of Cr7C3 grains nucleated resulted in a columnar structure with (0001) texture. Increased superheating lead to the loss of columnar structure as well as the (0001) texture. The hexagonal Cr7C3 showed an unusual isotropic nanoindentation hardness evidently correlated with its low c/ a ratio. However, the rod-like morphology of the carbide dendrites resulted in significant anisotropy in the hardness of the composite.

An Efficient and Effective Design of InP Nanowires for Maximal Solar Energy Harvesting.

PubMed

Wu, Dan; Tang, Xiaohong; Wang, Kai; He, Zhubing; Li, Xianqiang

2017-11-25

Solar cells based on subwavelength-dimensions semiconductor nanowire (NW) arrays promise a comparable or better performance than their planar counterparts by taking the advantages of strong light coupling and light trapping. In this paper, we present an accurate and time-saving analytical design for optimal geometrical parameters of vertically aligned InP NWs for maximal solar energy absorption. Short-circuit current densities are calculated for each NW array with different geometrical dimensions under solar illumination. Optimal geometrical dimensions are quantitatively presented for single, double, and multiple diameters of the NW arrays arranged both squarely and hexagonal achieving the maximal short-circuit current density of 33.13 mA/cm 2 . At the same time, intensive finite-difference time-domain numerical simulations are performed to investigate the same NW arrays for the highest light absorption. Compared with time-consuming simulations and experimental results, the predicted maximal short-circuit current densities have tolerances of below 2.2% for all cases. These results unambiguously demonstrate that this analytical method provides a fast and accurate route to guide high performance InP NW-based solar cell design.

An Efficient and Effective Design of InP Nanowires for Maximal Solar Energy Harvesting

NASA Astrophysics Data System (ADS)

Wu, Dan; Tang, Xiaohong; Wang, Kai; He, Zhubing; Li, Xianqiang

2017-11-01

Solar cells based on subwavelength-dimensions semiconductor nanowire (NW) arrays promise a comparable or better performance than their planar counterparts by taking the advantages of strong light coupling and light trapping. In this paper, we present an accurate and time-saving analytical design for optimal geometrical parameters of vertically aligned InP NWs for maximal solar energy absorption. Short-circuit current densities are calculated for each NW array with different geometrical dimensions under solar illumination. Optimal geometrical dimensions are quantitatively presented for single, double, and multiple diameters of the NW arrays arranged both squarely and hexagonal achieving the maximal short-circuit current density of 33.13 mA/cm2. At the same time, intensive finite-difference time-domain numerical simulations are performed to investigate the same NW arrays for the highest light absorption. Compared with time-consuming simulations and experimental results, the predicted maximal short-circuit current densities have tolerances of below 2.2% for all cases. These results unambiguously demonstrate that this analytical method provides a fast and accurate route to guide high performance InP NW-based solar cell design.

2D Raman band splitting in graphene: Charge screening and lifting of the K-point Kohn anomaly.

PubMed

Wang, Xuanye; Christopher, Jason W; Swan, Anna K

2017-10-19

Pristine graphene encapsulated in hexagonal boron nitride has transport properties rivalling suspended graphene, while being protected from contamination and mechanical damage. For high quality devices, it is important to avoid and monitor accidental doping and charge fluctuations. The 2D Raman double peak in intrinsic graphene can be used to optically determine charge density, with decreasing peak split corresponding to increasing charge density. We find strong correlations between the 2D 1 and 2D 2 split vs 2D line widths, intensities, and peak positions. Charge density fluctuations can be measured with orders of magnitude higher precision than previously accomplished using the G-band shift with charge. The two 2D intrinsic peaks can be associated with the "inner" and "outer" Raman scattering processes, with the counterintuitive assignment of the phonon closer to the K point in the KM direction (outer process) as the higher energy peak. Even low charge screening lifts the phonon Kohn anomaly near the K point for graphene encapsulated in hBN, and shifts the dominant intensity from the lower to the higher energy peak.

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

PubMed

Meerson, Baruch; Pöschel, Thorsten; Bromberg, Yaron

2003-07-11

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

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

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

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.

2017-10-01

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane.« less

Versatile NiO/mesoporous carbon nanodisks: controlled synthesis from hexagon shaped heterobimetallic metal-organic frameworks.

PubMed

Zeng, Dehong; Yang, Ying; Yang, Feng; Guo, Fangmin; Yang, Senjie; Liu, Baijun; Hao, Shijie; Ren, Yang

2017-08-24

Hexagonal NiO/mesoporous carbon nanodisks (NiO/MCN) are facilely and controllably synthesized via constructing nickel-zinc trimesic acid heterobimetallic metal-organic framework (HMOF) disks before pyrolysis at 910 °C. Tailoring the Ni/(Zn + Ni) feed ratio and the reaction time during the HMOF synthesis creates a well-defined hexagonal carbon nanodisk with properly populated NiO nanocrystals while maintaining high porosity and conductivity. Such an elaborately fabricated NiO/MCN is highly stable, and exhibits the largest specific capacitance of 261 F g -1 and the highest specific activity factor of 1.93 s -1 g -1 of any composite nanodisk during the capacitive test and 4-nitrophenol reduction, respectively.

[Automated analyser of organ cultured corneal endothelial mosaic].

PubMed

Gain, P; Thuret, G; Chiquet, C; Gavet, Y; Turc, P H; Théillère, C; Acquart, S; Le Petit, J C; Maugery, J; Campos, L

2002-05-01

Until now, organ-cultured corneal endothelial mosaic has been assessed in France by cell counting using a calibrated graticule, or by drawing cells on a computerized image. The former method is unsatisfactory because it is characterized by a lack of objective evaluation of the cell surface and hexagonality and it requires an experienced technician. The latter method is time-consuming and requires careful attention. We aimed to make an efficient, fast and easy to use, automated digital analyzer of video images of the corneal endothelium. The hardware included a PC Pentium III ((R)) 800 MHz-Ram 256, a Data Translation 3155 acquisition card, a Sony SC 75 CE CCD camera, and a 22-inch screen. Special functions for automated cell boundary determination consisted of Plug-in programs included in the ImageTool software. Calibration was performed using a calibrated micrometer. Cell densities of 40 organ-cultured corneas measured by both manual and automated counting were compared using parametric tests (Student's t test for paired variables and the Pearson correlation coefficient). All steps were considered more ergonomic i.e., endothelial image capture, image selection, thresholding of multiple areas of interest, automated cell count, automated detection of errors in cell boundary drawing, presentation of the results in an HTML file including the number of counted cells, cell density, coefficient of variation of cell area, cell surface histogram and cell hexagonality. The device was efficient because the global process lasted on average 7 minutes and did not require an experienced technician. The correlation between cell densities obtained with both methods was high (r=+0.84, p<0.001). The results showed an under-estimation using manual counting (2191+/-322 vs. 2273+/-457 cell/mm(2), p=0.046), compared with the automated method. Our automated endothelial cell analyzer is efficient and gives reliable results quickly and easily. A multicentric validation would allow us to standardize cell counts among cornea banks in our country.

Phase stability and mechanical properties of Mo1-xNx with 0 ≤ x ≤ 1

NASA Astrophysics Data System (ADS)

Balasubramanian, Karthik; Huang, Liping; Gall, Daniel

2017-11-01

First-principle density-functional calculations coupled with the USPEX evolutionary phase-search algorithm are employed to calculate the convex hull of the Mo-N binary system. Eight molybdenum nitride compound phases are found to be thermodynamically stable: tetragonal β-Mo3N, hexagonal δ-Mo3N2, cubic γ-Mo11N8, orthorhombic ɛ-Mo4N3, cubic γ-Mo14N11, monoclinic σ-MoN and σ-Mo2N3, and hexagonal δ-MoN2. The convex hull is a straight line for 0 ≤ x ≤ 0.44 such that bcc Mo and the five listed compound phases with x ≤ 0.44 are predicted to co-exist in thermodynamic equilibrium. Comparing the convex hulls of cubic and hexagonal Mo1-xNx indicates that cubic structures are preferred for molybdenum rich (x < 0.3) compounds, and hexagonal phases are favored for nitrogen rich (x > 0.5) compositions, while similar formation enthalpies for cubic and hexagonal phases at intermediate x = 0.3-0.5 imply that kinetic factors play a crucial role in the phase formation. The volume per atom Vo of the thermodynamically stable Mo1-xNx phases decreases from 13.17 to 9.56 Å3 as x increases from 0.25 to 0.67, with plateaus at Vo = 11.59 Å3 for hexagonal and cubic phases and Vo = 10.95 Å3 for orthorhombic and monoclinic phases. The plateaus are attributed to the changes in the average coordination numbers of molybdenum and nitrogen atoms, which increase from 2 to 6 and decrease from 6 to 4, respectively, indicating an increasing covalent bonding character with increasing x. The change in bonding character and the associated phase change from hexagonal to cubic/orthorhombic to monoclinic cause steep increases in the isotropic elastic modulus E = 387-487 GPa, the shear modulus G = 150-196 GPa, and the hardness H = 14-24 GPa in the relatively narrow composition range x = 0.4-0.5. This also causes a drop in Poisson's ratio from 0.29 to 0.24 and an increase in Pugh's ratio from 0.49 to 0.64, indicating a ductile-to-brittle transition between x = 0.44 and 0.5.

Effective mass in bilayer graphene at low carrier densities: The role of potential disorder and electron-electron interaction

NASA Astrophysics Data System (ADS)

Li, J.; Tan, L. Z.; Zou, K.; Stabile, A. A.; Seiwell, D. J.; Watanabe, K.; Taniguchi, T.; Louie, Steven G.; Zhu, J.

2016-10-01

In a two-dimensional electron gas, the electron-electron interaction generally becomes stronger at lower carrier densities and renormalizes the Fermi-liquid parameters, such as the effective mass of carriers. We combine experiment and theory to study the effective masses of electrons and holes me* and mh* in bilayer graphene in the low carrier density regime on the order of 1 ×1011c m-2 . Measurements use temperature-dependent low-field Shubnikov-de Haas oscillations observed in high-mobility hexagonal boron nitride supported samples. We find that while me* follows a tight-binding description in the whole density range, mh* starts to drop rapidly below the tight-binding description at a carrier density of n =6 ×1011c m-2 and exhibits a strong suppression of 30% when n reaches 2 ×1011c m-2 . Contributions from the electron-electron interaction alone, evaluated using several different approximations, cannot explain the experimental trend. Instead, the effect of the potential fluctuation and the resulting electron-hole puddles play a crucial role. Calculations including both the electron-electron interaction and disorder effects explain the experimental data qualitatively and quantitatively. This Rapid Communication reveals an unusual disorder effect unique to two-dimensional semimetallic systems.

Band Gap Engineering of Boron Nitride by Graphene and Its Application as Positive Electrode Material in Asymmetric Supercapacitor Device.

PubMed

Saha, Sanjit; Jana, Milan; Khanra, Partha; Samanta, Pranab; Koo, Hyeyoung; Murmu, Naresh Chandra; Kuila, Tapas

2015-07-08

Nanostructured hexagonal boron nitride (h-BN)/reduced graphene oxide (RGO) composite is prepared by insertion of h-BN into the graphene oxide through hydrothermal reaction. Formation of the super lattice is confirmed by the existence of two separate UV-visible absorption edges corresponding to two different band gaps. The composite materials show enhanced electrical conductivity as compared to the bulk h-BN. A high specific capacitance of ∼824 F g(-1) is achieved at a current density of 4 A g(-1) for the composite in three-electrode electrochemical measurement. The potential window of the composite electrode lies in the range from -0.1 to 0.5 V in 6 M aqueous KOH electrolyte. The operating voltage is increased to 1.4 V in asymmetric supercapacitor (ASC) device where the thermally reduced graphene oxide is used as the negative electrode and the h-BN/RGO composite as the positive electrode. The ASC exhibits a specific capacitance of 145.7 F g(-1) at a current density of 6 A g(-1) and high energy density of 39.6 W h kg(-1) corresponding to a large power density of ∼4200 W kg(-1). Therefore, a facile hydrothermal route is demonstrated for the first time to utilize h-BN-based composite materials as energy storage electrode materials for supercapacitor applications.

Green Fabrication of Ultrathin Co3O4 Nanosheets from Metal-Organic Framework for Robust High-Rate Supercapacitors.

PubMed

Xiao, Zhenyu; Fan, Lili; Xu, Ben; Zhang, Shanqing; Kang, Wenpei; Kang, Zixi; Lin, Huan; Liu, Xiuping; Zhang, Shiyu; Sun, Daofeng

2017-12-06

Two-dimensional cobalt oxide (Co 3 O 4 ) is a promising candidate for robust electrochemical capacitors with high performance. Herein, we use 2,3,5,6-tetramethyl-1,4-diisophthalate as a recyclable ligand to construct a Co-based metal-organic framework of UPC-9, and subsequently, we obtain ultrathin hierarchical Co 3 O 4 hexagonal nanosheets with a thickness of 3.5 nm through a hydrolysis and calcination process. A remarkable and excellent specific capacitance of 1121 F·g -1 at a current density of 1 A·g -1 and 873 F·g -1 at a current density of 25 A·g -1 were achieved for the as-prepared asymmetric supercapacitor, which can be attributed to the ultrathin 2D morphology and the rich macroporous and mesoporous structures of the ultrathin Co 3 O 4 nanosheets. This synthesis strategy is environmentally benign and economically viable due to the fact that the costly organic ligand molecules are recycled, reducing the materials cost as well as the environmental cost for the synthesis process.

Information theory analysis of sensor-array imaging systems for computer vision

NASA Technical Reports Server (NTRS)

Huck, F. O.; Fales, C. L.; Park, S. K.; Samms, R. W.; Self, M. O.

1983-01-01

Information theory is used to assess the performance of sensor-array imaging systems, with emphasis on the performance obtained with image-plane signal processing. By electronically controlling the spatial response of the imaging system, as suggested by the mechanism of human vision, it is possible to trade-off edge enhancement for sensitivity, increase dynamic range, and reduce data transmission. Computational results show that: signal information density varies little with large variations in the statistical properties of random radiance fields; most information (generally about 85 to 95 percent) is contained in the signal intensity transitions rather than levels; and performance is optimized when the OTF of the imaging system is nearly limited to the sampling passband to minimize aliasing at the cost of blurring, and the SNR is very high to permit the retrieval of small spatial detail from the extensively blurred signal. Shading the lens aperture transmittance to increase depth of field and using a regular hexagonal sensor-array instead of square lattice to decrease sensitivity to edge orientation also improves the signal information density up to about 30 percent at high SNRs.

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

Endothelial quality of pre-cut posterior corneal lamellae for Descemet membrane endothelial keratoplasty with a stromal rim (DMEK-S): two-year outcome of manual preparation in an ocular tissue bank.

PubMed

Krabcova, Ivana; Studeny, Pavel; Jirsova, Katerina

2013-06-01

To assess the quantitative and qualitative parameters of pre-cut posterior corneal lamellae for Descemet membrane endothelial keratoplasty with a stromal rim (DMEK-S) prepared manually in the Ocular Tissue Bank Prague. All 65 successfully prepared pre-cut posterior corneal lamellae provided for grafting during a 2-year period were analyzed retrospectively. The lamellae, consisting of a central zone of endothelium-Descemet membrane surrounded by a supporting peripheral stromal rim, were prepared manually from corneoscleral buttons having an endothelial cell density higher than 2,500 cells/mm(2). The live endothelial cell density, the percentage of dead cells, the hexagonality and the coefficient of variation were assessed before and immediately after preparation as well as after 2 days of organ culture storage at 31 °C. Altogether, the endothelium of 57 lamellae was assessed. Immediately after preparation, the mean live endothelial cell density was 2,835 cells/mm(2) and, on average, 1.8 % of dead cells were found. After 2 days of storage, the cell density decreased significantly to 2,757 cells/mm(2) and the percentage of dead cells to 1.0 %. There was a significant change in the mean hexagonality and the coefficient of variation after lamellar preparation and subsequent storage. The amount of tissue wasted during the preparation was 23 %. The endothelial cell density of posterior corneal lamellae sent for DMEK-S was higher than 2,700 cells/mm(2) in average with a low percentage of dead cells; 65 pre-cut tissues were used for grafting during a 2-year period.

Hexagonal gradient scheme with RF spoiling improves spoiling performance for high-flip-angle fast gradient echo imaging.

PubMed

Hess, Aaron T; Robson, Matthew D

2017-03-01

To present a framework in which time-varying gradients are applied with RF spoiling to reduce unwanted signal, particularly at high flip angles. A time-varying gradient spoiler scheme compatible with RF spoiling is defined, in which spoiler gradients cycle through the vertices of a hexagon, which we call hexagonal spoiling. The method is compared with a traditional constant spoiling gradient both in the transition to and in the steady state. Extended phase graph (EPG) simulations, phantom acquisitions, and in vivo images were used to assess the method. Simulations, phantom and in vivo experiments showed that unwanted signal was markedly reduced by employing hexagonal spoiling, both in the transition to and in the steady state. For adipose tissue at 1.5 Tesla, the unwanted signal in the steady state with a 60 ° flip angle was reduced from 22% with constant spoiling to 2% with hexagonal spoiling. A time-varying gradient spoiler scheme that works with RF spoiling, called "hexagonal spoiling," has been presented and found to offer improved spoiling over the traditional constant spoiling gradient. Magn Reson Med 77:1231-1237, 2017. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. © The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.

Crystallization of phycoerythrocyanin from the cyanobacterium Mastigocladus laminosus and preliminary characterization of two crystal forms.

PubMed

Rümbeli, R; Schirmer, T; Bode, W; Sidler, W; Zuber, H

1985-11-05

The light-harvesting protein phycoerythrocyanin from the cyanobacterium Mastigocladus laminosus Cohn has been crystallized in two different crystal forms by vapour diffusion. In 5% (w/v) polyethylene glycol at pH 8.5, hexagonal crystals of space group P63 with cell constants a = b = 158 A, c = 40.6 A were obtained, which turned out to be almost isomorphous with the hexagonal crystals of C-phycocyanin from the same organism. Consequently, the conformation of both phycobiliproteins must be very similar. From 1.5 M-ammonium sulfate (pH 8.5), orthorhombic crystals of space group P2221 with cell constants a = 60.5 A, b = 105 A, c = 188 A could be grown. Density measurements of these crystals indicate that the unit cell contains 18 (alpha beta)-units. A detailed packing scheme is proposed that is consistent with the observed pseudo-hexagonal X-ray intensity pattern and with the known size and shape of (alpha beta)3-trimers of C-phycocyanin. Accordingly, disc-like (alpha beta)3-trimers are associated face-to-face and stacked one upon another in rods with a period of 60.5 A, corresponding to the cell dimension a.

Exploration of the Structure of the High Temperature Phase of the Hexagonal RMnO3 System

NASA Astrophysics Data System (ADS)

Wu, T.; Tyson, T. A.; Zhang, H.; Yu, T.; Page, K.; Ghose, S.

Temperature dependent structural studies of the high temperature phase of hexagonal RMnO3 systems have been conducted. Both long range and local structural probes have been utilized. Discussions of the appropriate space groups and local distortions relevant to length scale will be given. Ab initio MD simulations are used to interpret the observations. This work is supported by DOE Grant DE-FG02-07ER46402.

Communication: Origin of the contributions to DNA structure in phages

PubMed Central

Myers, Christopher G.; Pettitt, B. Montgomery

2013-01-01

Cryo electron microscopy (cryo-EM) data of the interior of phages show ordering of the interior DNA that has been interpreted as a nearly perfectly ordered polymer. We show surface-induced correlations, excluded volume, and electrostatic forces are sufficient to predict most of the major features of the current structural data for DNA packaged within viral capsids without additional ordering due to elastic bending forces for the polymer. Current models assume highly-ordered, even spooled, hexagonally packed conformations based on interpretation of cryo-EM density maps. We show herein that the surface induced packing of short (6mer), unconnected DNA polymer segments is the only necessary ingredient in creating ringed densities consistent with experimental density maps. This implies the ensemble of possible conformations of polymeric DNA within the capsid that are consistent with cryo-EM data may be much larger than implied by traditional interpretations where such rings can only result from highly-ordered spool-like conformations. This opens the possibility of a more disordered, entropically-driven view of phage packaging thermodynamics. We also show the electrostatics of the DNA contributes a large portion of the internal hydrostatic and osmotic pressures of a phage virion, suggesting that nonlinear elastic anomalies might reduce the overall elastic bending enthalpy of more disordered conformations to have allowable free energies. PMID:23444988

Communication: Origin of the contributions to DNA structure in phages.

PubMed

Myers, Christopher G; Pettitt, B Montgomery

2013-02-21

Cryo electron microscopy (cryo-EM) data of the interior of phages show ordering of the interior DNA that has been interpreted as a nearly perfectly ordered polymer. We show surface-induced correlations, excluded volume, and electrostatic forces are sufficient to predict most of the major features of the current structural data for DNA packaged within viral capsids without additional ordering due to elastic bending forces for the polymer. Current models assume highly-ordered, even spooled, hexagonally packed conformations based on interpretation of cryo-EM density maps. We show herein that the surface induced packing of short (6mer), unconnected DNA polymer segments is the only necessary ingredient in creating ringed densities consistent with experimental density maps. This implies the ensemble of possible conformations of polymeric DNA within the capsid that are consistent with cryo-EM data may be much larger than implied by traditional interpretations where such rings can only result from highly-ordered spool-like conformations. This opens the possibility of a more disordered, entropically-driven view of phage packaging thermodynamics. We also show the electrostatics of the DNA contributes a large portion of the internal hydrostatic and osmotic pressures of a phage virion, suggesting that nonlinear elastic anomalies might reduce the overall elastic bending enthalpy of more disordered conformations to have allowable free energies.

Characterization of GaN nanowires grown on PSi, PZnO and PGaN on Si (111) substrates by thermal evaporation

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

Shekari, Leila; Hassan, Haslan Abu; Thahab, Sabah M.

2012-06-20

In this research, we used an easy and inexpensive method to synthesize highly crystalline GaN nanowires (NWs); on different substrates such as porous silicon (PSi), porous zinc oxide (PZnO) and porous gallium nitride (PGaN) on Si (111) wafer by thermal evaporation using commercial GaN powder without any catalyst. Micro structural studies by scanning electron microscopy and transmission electron microscope measurements reveal the role of different substrates in the morphology, nucleation and alignment of the GaN nanowires. The degree of alignment of the synthesized nanowires does not depend on the lattice mismatch between wires and their substrates. Further structural and opticalmore » characterizations were performed using high resolution X-ray diffraction and energy-dispersive X-ray spectroscopy. Results indicate that the nanowires are of single-crystal hexagonal GaN. The quality and density of grown GaN nanowires for different substrates are highly dependent on the lattice mismatch between the nanowires and their substrates and also on the size of the porosity of the substrates. Nanowires grown on PGaN have the best quality and highest density as compared to nanowires on other substrates. By using three kinds of porous substrates, we are able to study the increase in the alignment and density of the nanowires.« less

High-resolution liquid patterns via three-dimensional droplet shape control.

PubMed

Raj, Rishi; Adera, Solomon; Enright, Ryan; Wang, Evelyn N

2014-09-25

Understanding liquid dynamics on surfaces can provide insight into nature's design and enable fine manipulation capability in biological, manufacturing, microfluidic and thermal management applications. Of particular interest is the ability to control the shape of the droplet contact area on the surface, which is typically circular on a smooth homogeneous surface. Here, we show the ability to tailor various droplet contact area shapes ranging from squares, rectangles, hexagons, octagons, to dodecagons via the design of the structure or chemical heterogeneity on the surface. We simultaneously obtain the necessary physical insights to develop a universal model for the three-dimensional droplet shape by characterizing the droplet side and top profiles. Furthermore, arrays of droplets with controlled shapes and high spatial resolution can be achieved using this approach. This liquid-based patterning strategy promises low-cost fabrication of integrated circuits, conductive patterns and bio-microarrays for high-density information storage and miniaturized biochips and biosensors, among others.

The nature of the structural phase transition from the hexagonal (4H) phase to the cubic (3C) phase of silver.

PubMed

Chakraborty, Indrani; Shirodkar, Sharmila N; Gohil, Smita; Waghmare, Umesh V; Ayyub, Pushan

2014-03-19

The phase transition from the hexagonal 4H polytype of silver to the commonly known 3C (fcc) phase was studied in detail using x-ray diffraction, electron microscopy, differential scanning calorimetry and Raman spectroscopy. The phase transition is irreversible and accompanied by extensive microstructural changes and grain growth. Detailed scanning and isothermal calorimetric analysis suggests that it is an autocatalytic transformation. Though the calorimetric data suggest an exothermic first-order phase transition with an onset at 155.6 °C (for a heating rate of 2 K min(-1)) and a latent heat of 312.9 J g(-1), the microstructure and the electrical resistance appear to change gradually from much lower temperatures. The 4H phase shows a Raman active mode at 64.3 cm(-1) (at 4 K) that undergoes mode softening as the 4H → 3C transformation temperature is approached. A first-principles density functional theory calculation shows that the stacking fault energy of 4H-Ag increases monotonically with temperature. That 4H-Ag has a higher density of stacking faults than 3C-Ag, implies the metastability of the former at higher temperatures. Energetically, the 4H phase is intermediate between the hexagonal 2H phase and the 3C ground state, as indicated by the spontaneous transformation of the 2H to the 4H phase at -4 °C. Our data appear to indicate that the 4H-Ag phase is stabilized at reduced dimensions and thermally induced grain growth is probably responsible for triggering the irreversible transformation to cubic Ag.

Characterization of Ze and LDR of nonspherical and inhomogeneous ice particles for 95-GHz cloud radar: Its implication to microphysical retrievals

NASA Astrophysics Data System (ADS)

Sato, Kaori; Okamoto, Hajime

2006-11-01

Effect of density, shape, and orientation on radar reflectivity factor (Ze) and linear depolarization ratio (LDR) at 95 GHz are investigated by using the discrete dipole approximation (DDA) for ice cloud studies. We consider hexagonal plate, hollow hexagonal column, and hollow bullet rosette in horizontal (2-D) or three-dimensional (3-D) random orientation. We first validate a widely used method to take into account the density and shape effects by the combinational use of Mie theory with the Maxwell-Garnett mixing rule (the MG-Mie method). It is found that the MG-Mie method underestimates Ze and its applicability is limited to sizes smaller than 40 μm. On the basis of the DDA, it is possible to separately treat density, aspect ratio, orientation, and shape. Effect of density turns out to be minor. Orientation and shape are the major controlling factors for Ze especially at effective radius reff > 100 μm and LDR except for very large sizes where the effect of orientation in LDR diminishes. Comparison between the DDA results and the analytical solution for 3-D Rayleigh spheroids show that LDR in the small size range is characterized by the target boundary and aspect ratio. In the large size range, LDR reveals features of a single target element; for example, LDR of bullet rosette is similar to that of a single branch of the particle. Combinational use of Ze and LDR is effective in microphysics retrieval for LDR < -23 dB. For LDR > -23 dB, additional information such as Doppler velocity is required.

Covalent coupling via dehalogenation on Ni(111) supported boron nitride and graphene.

PubMed

Morchutt, Claudius; Björk, Jonas; Krotzky, Sören; Gutzler, Rico; Kern, Klaus

2015-02-11

Polymerization of 1,3,5-tris(4-bromophenyl)benzene via dehalogenation on graphene and hexagonal boron nitride is investigated by scanning tunneling microscopy experiments and density functional theory calculations. This work reveals how the interactions between molecules and graphene or h-BN grown on Ni(111) govern the surface-confined synthesis of polymers through C-C coupling.

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

PubMed

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

2014-01-01

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

Low temperature synthesis of hexagonal ZnO nanorods and their hydrogen sensing properties

NASA Astrophysics Data System (ADS)

Qurashi, Ahsanulhaq; Faiz, M.; Tabet, N.; Alam, Mir Waqas

2011-08-01

The growth of hexagonal ZnO nanorods was demonstrated by low temperature chemical synthesis approach. X-ray diffraction (XRD) analysis revealed a wurtzite hexagonal structure of the ZnO nanorods. The optical properties were measured by UV-vis spectrophotometer at room temperature. X-ray photoelectron spectroscopy (XPS) confirmed high purity of the ZnO nanorods. The hydrogen sensor made of the ZnO nanorods showed reversible response. The hydrogen gas tests were carried out in presence of ambient air and the influence of operation temperature on the hydrogen gas sensing property of ZnO nanorods was also investigated.

Evanescent Properties of Optical Diffraction from 2-Dimensional Hexagonal Photonic Crystals and Their Sensor Applications.

PubMed

Liao, Yu-Yang; Chen, Yung-Tsan; Chen, Chien-Chun; Huang, Jian-Jang

2018-04-03

The sensitivity of traditional diffraction grating sensors is limited by the spatial resolution of the measurement setup. Thus, a large space is required to improve sensor performance. Here, we demonstrate a compact hexagonal photonic crystal (PhC) optical sensor with high sensitivity. PhCs are able to diffract optical beams to various angles in azimuthal space. The critical wavelength that satisfies the phase matching or becomes evanescent was used to benchmark the refractive index of a target analyte applied on a PhC sensor. Using a glucose solution as an example, our sensor demonstrated very high sensitivity and a low limit of detection. This shows that the diffraction mechanism of hexagonal photonic crystals can be used for sensors when compact size is a concern.

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

Jain, Richa Naja, E-mail: ltprichanaja@gmail.com; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

The electronic structure and hydrogen storage capability of Yttrium-doped BNNTs has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site in the center of the hexagonal ring with a binding energy of 0.8048eV. Decorating by Y makes the system half-metallic and magnetic with a magnetic moment of 1.0µ{sub B}. Y decorated Boron-Nitride (8,0) nanotube can adsorb up to five hydrogen molecules whose average binding energy is computed as 0.5044eV. All the hydrogen molecules are adsorbed with an average desorption temperature of 644.708 K. Taking that the Y atoms can be placed only in alternatemore » hexagons, the implied wt% comes out to be 5.31%, a relatively acceptable value for hydrogen storage materials. Thus, this system can serve as potential hydrogen storage medium.« less

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

Effect of substrate orientation on CdS homoepitaxy by molecular dynamics

DOE PAGES

Almeida, S.; Chavez, J. J.; Zhou, X. W.; ...

2016-02-10

CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including View the MathML source[112¯] zinc blende (ZB), [101¯0] wurtzite (WZ), [112¯0] WZ, [110][110] ZB, [010][010] ZB, and View the MathML source[1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001][0001] WZ and [111][111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, andmore » polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001][0001] WZ direction and showed persistent polytypism. As a result, the polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.« less

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

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

Size-tunable and monodisperse Tm³⁺/Gd³⁺-doped hexagonal NaYbF₄ nanoparticles with engineered efficient near infrared-to-near infrared upconversion for in vivo imaging.

PubMed

Damasco, Jossana A; Chen, Guanying; Shao, Wei; Ågren, Hans; Huang, Haoyuan; Song, Wentao; Lovell, Jonathan F; Prasad, Paras N

2014-08-27

Hexagonal NaYbF4:Tm(3+) upconversion nanoparticles hold promise for use in high contrast near-infrared-to-near-infrared (NIR-to-NIR) in vitro and in vivo bioimaging. However, significant hurdles remain in their preparation and control of their morphology and size, as well as in enhancement of their upconversion efficiency. Here, we describe a systematic approach to produce highly controlled hexagonal NaYbF4:Tm(3+) nanoparticles with superior upconversion. We found that doping appropriate concentrations of trivalent gadolinium (Gd(3+)) can convert NaYbF4:Tm(3+) 0.5% nanoparticles with cubic phase and irregular shape into highly monodisperse NaYbF4:Tm(3+) 0.5% nanoplates or nanospheres in a pure hexagonal-phase and of tunable size. The intensity and the lifetime of the upconverted NIR luminescence at 800 nm exhibit a direct dependence on the size distribution of the resulting nanoparticles, being ascribed to the varied surface-to-volume ratios determined by the different nanoparticle size. Epitaxial growth of a thin NaYF4 shell layer of ∼2 nm on the ∼22 nm core of hexagonal NaYbF4:Gd(3+) 30%/Tm(3+) 0.5% nanoparticles resulted in a dramatic 350 fold NIR upconversion efficiency enhancement, because of effective suppression of surface-related quenching mechanisms. In vivo NIR-to-NIR upconversion imaging was demonstrated using a dispersion of phospholipid-polyethylene glycol (DSPE-PEG)-coated core/shell nanoparticles in phosphate buffered saline.

Size-Tunable and Monodisperse Tm3+/Gd3+-Doped Hexagonal NaYbF4 Nanoparticles with Engineered Efficient Near Infrared-to-Near Infrared Upconversion for In Vivo Imaging

PubMed Central

2015-01-01

Hexagonal NaYbF4:Tm3+ upconversion nanoparticles hold promise for use in high contrast near-infrared-to-near-infrared (NIR-to-NIR) in vitro and in vivo bioimaging. However, significant hurdles remain in their preparation and control of their morphology and size, as well as in enhancement of their upconversion efficiency. Here, we describe a systematic approach to produce highly controlled hexagonal NaYbF4:Tm3+ nanoparticles with superior upconversion. We found that doping appropriate concentrations of trivalent gadolinium (Gd3+) can convert NaYbF4:Tm3+ 0.5% nanoparticles with cubic phase and irregular shape into highly monodisperse NaYbF4:Tm3+ 0.5% nanoplates or nanospheres in a pure hexagonal-phase and of tunable size. The intensity and the lifetime of the upconverted NIR luminescence at 800 nm exhibit a direct dependence on the size distribution of the resulting nanoparticles, being ascribed to the varied surface-to-volume ratios determined by the different nanoparticle size. Epitaxial growth of a thin NaYF4 shell layer of ∼2 nm on the ∼22 nm core of hexagonal NaYbF4:Gd3+ 30%/Tm3+ 0.5% nanoparticles resulted in a dramatic 350 fold NIR upconversion efficiency enhancement, because of effective suppression of surface-related quenching mechanisms. In vivo NIR-to-NIR upconversion imaging was demonstrated using a dispersion of phospholipid-polyethylene glycol (DSPE-PEG)-coated core/shell nanoparticles in phosphate buffered saline. PMID:25027118

Pressure-induced Structural Transformations in LanthanideTitanates: La2TiO5 and Nd2TiO5

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

F Zhang; J Wang; M Lang

The structure of orthorhombic rare earth titanates of La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}, where Ti cations are in five-fold coordination with oxygen, has been studied at high pressures by X-ray diffraction (XRD), Raman scattering measurements, and quantum mechanical calculations. Both XRD and Raman results indicated two pressure-induced phase transitions during the process. An orthorhombic super cell (a x b x 2c) formed at a pressure between 6 and 10 GPa, and then transformed to a hexagonal high-pressure phase accompanied by partial decomposition. The hexagonal high-pressure phase is quenchable. Detailed structural analysis indicated that the five-coordinated TiO{sub 5} polyhedramore » remain during the formation of super cell, but the orthorhombic-to-hexagonal phase transition at high pressures is a reconstructive process, and the five-fold Ti-O coordination increased to more than 6. This phase transition sequence was verified by quantum mechanical calculations.« less

A high-specific-strength and corrosion-resistant magnesium alloy

NASA Astrophysics Data System (ADS)

Xu, Wanqiang; Birbilis, Nick; Sha, Gang; Wang, Yu; Daniels, John E.; Xiao, Yang; Ferry, Michael

2015-12-01

Ultra-lightweight alloys with high strength, ductility and corrosion resistance are desirable for applications in the automotive, aerospace, defence, biomedical, sporting and electronic goods sectors. Ductility and corrosion resistance are generally inversely correlated with strength, making it difficult to optimize all three simultaneously. Here we design an ultralow density (1.4 g cm-3) Mg-Li-based alloy that is strong, ductile, and more corrosion resistant than Mg-based alloys reported so far. The alloy is Li-rich and a solute nanostructure within a body-centred cubic matrix is achieved by a series of extrusion, heat-treatment and rolling processes. Corrosion resistance from the environment is believed to occur by a uniform lithium carbonate film in which surface coverage is much greater than in traditional hexagonal close-packed Mg-based alloys, explaining the superior corrosion resistance of the alloy.

A high-specific-strength and corrosion-resistant magnesium alloy.

PubMed

Xu, Wanqiang; Birbilis, Nick; Sha, Gang; Wang, Yu; Daniels, John E; Xiao, Yang; Ferry, Michael

2015-12-01

Ultra-lightweight alloys with high strength, ductility and corrosion resistance are desirable for applications in the automotive, aerospace, defence, biomedical, sporting and electronic goods sectors. Ductility and corrosion resistance are generally inversely correlated with strength, making it difficult to optimize all three simultaneously. Here we design an ultralow density (1.4 g cm(-3)) Mg-Li-based alloy that is strong, ductile, and more corrosion resistant than Mg-based alloys reported so far. The alloy is Li-rich and a solute nanostructure within a body-centred cubic matrix is achieved by a series of extrusion, heat-treatment and rolling processes. Corrosion resistance from the environment is believed to occur by a uniform lithium carbonate film in which surface coverage is much greater than in traditional hexagonal close-packed Mg-based alloys, explaining the superior corrosion resistance of the alloy.

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

NASA Astrophysics Data System (ADS)

Tsirlin, Alexander

Kitaev model is hard to achieve in real materials. Best candidates available so far are hexagonal iridates M2IrO3 (M = Li and Na) and the recently discovered α-RuCl3 featuring hexagonal layers coupled by weak van der Waals bonding. I will review recent progress in crystal growth of these materials and compare their thermodynamic properties. Both hexagonal iridates and α-RuCl3 feature highly anisotropic Curie-Weiss temperatures that not only differ in magnitude but also change sign depending on the direction of the applied magnetic field. Néel temperatures are largely suppressed compared to the energy scale of the Curie-Weiss temperatures. These experimental observations will be linked to features of the electronic structure and to structural peculiarities associated with deviations from the ideal hexagonal symmetry. I will also discuss how the different nature of ligand atoms affects electronic structure and magnetic superexchange. This work has been done in collaboration with M. Majumder, M. Schmidt, M. Baenitz, F. Freund, and P. Gegenwart.

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

First-principles study of the structural properties of Ge

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

Chang, K.J.; Cohen, M.L.

1986-12-15

With the use of an ab initio pseudopotential method, the structural properties of Ge are investigated at normal and high pressures. The pressure-induced structural phase transitions from cubic diamond to ..beta..-Sn, to simple hexagonal (sh), and to double hexagonal close packed (dhcp) are examined. With the possible exception of the dhcp structure, the calculated transition pressures, transition volumes, and axial ratios are in good agreement with experimental results. We find that sh Ge has characteristics similar to those of sh Si; the bonds between hexagonal layers are stronger than intralayer bonds and the transverse phonon modes become soft near themore » transitions from the sh to ..beta..-Sn and the sh to hcp structures. At normal pressures, we compare the crystal energies for the cubic diamond, hexagonal 2H, and hexagonal 4H structures. Because of the similar sp/sup 3/ bonds in these structures, the structural energy differences are less than about 14 meV, and the 2H and 4H phases are metastable with respect to the cubic diamond structure. The equation of state is also presented and compared with experiment.« less

Discovery of Superconductivity in Hard Hexagonal ε-NbN.

PubMed

Zou, Yongtao; Qi, Xintong; Zhang, Cheng; Ma, Shuailing; Zhang, Wei; Li, Ying; Chen, Ting; Wang, Xuebing; Chen, Zhiqiang; Welch, David; Zhu, Pinwen; Liu, Bingbing; Li, Qiang; Cui, Tian; Li, Baosheng

2016-02-29

Since the discovery of superconductivity in boron-doped diamond with a critical temperature (TC) near 4 K, great interest has been attracted in hard superconductors such as transition-metal nitrides and carbides. Here we report the new discovery of superconductivity in polycrystalline hexagonal ε-NbN synthesized at high pressure and high temperature. Direct magnetization and electrical resistivity measurements demonstrate that the superconductivity in bulk polycrystalline hexagonal ε-NbN is below ∼11.6 K, which is significantly higher than that for boron-doped diamond. The nature of superconductivity in hexagonal ε-NbN and the physical mechanism for the relatively lower TC have been addressed by the weaker bonding in the Nb-N network, the co-planarity of Nb-N layer as well as its relatively weaker electron-phonon coupling, as compared with the cubic δ-NbN counterpart. Moreover, the newly discovered ε-NbN superconductor remains stable at pressures up to ∼20 GPa and is significantly harder than cubic δ-NbN; it is as hard as sapphire, ultra-incompressible and has a high shear rigidity of 201 GPa to rival hard/superhard material γ-B (∼227 GPa). This exploration opens a new class of highly desirable materials combining the outstanding mechanical/elastic properties with superconductivity, which may be particularly attractive for its technological and engineering applications in extreme environments.

Discovery of superconductivity in hard hexagonal ε-NbN

DOE PAGES

Zou, Yongtao; Li, Qiang; Qi, Xintong; ...

2016-02-29

Since the discovery of superconductivity in boron-doped diamond with a critical temperature (T C) near 4 K, great interest has been attracted in hard superconductors such as transition-metal nitrides and carbides. Here we report the new discovery of superconductivity in polycrystalline hexagonal ε-NbN synthesized at high pressure and high temperature. Direct magnetization and electrical resistivity measurements demonstrate that the superconductivity in bulk polycrystalline hexagonal ε-NbN is below ~11.6 K, which is significantly higher than that for boron-doped diamond. The nature of superconductivity in hexagonal ε-NbN and the physical mechanism for the relatively lower T C have been addressed by themore » weaker bonding in the Nb-N network, the co-planarity of Nb-N layer as well as its relatively weaker electron-phonon coupling, as compared with the cubic δ-NbN counterpart. Moreover, the newly discovered ε-NbN superconductor remains stable at pressures up to ~20 GPa and is significantly harder than cubic δ-NbN; it is as hard as sapphire, ultra-incompressible and has a high shear rigidity of 201 GPa to rival hard/superhard material γ-B (~227 GPa). Furthermore, this exploration opens a new class of highly desirable materials combining the outstanding mechanical/elastic properties with superconductivity, which may be particularly attractive for its technological and engineering applications in extreme environments.« less

Discovery of Superconductivity in Hard Hexagonal ε-NbN

PubMed Central

Zou, Yongtao; Qi, Xintong; Zhang, Cheng; Ma, Shuailing; Zhang, Wei; Li, Ying; Chen, Ting; Wang, Xuebing; Chen, Zhiqiang; Welch, David; Zhu, Pinwen; Liu, Bingbing; Li, Qiang; Cui, Tian; Li, Baosheng

2016-01-01

Since the discovery of superconductivity in boron-doped diamond with a critical temperature (TC) near 4 K, great interest has been attracted in hard superconductors such as transition-metal nitrides and carbides. Here we report the new discovery of superconductivity in polycrystalline hexagonal ε-NbN synthesized at high pressure and high temperature. Direct magnetization and electrical resistivity measurements demonstrate that the superconductivity in bulk polycrystalline hexagonal ε-NbN is below ∼11.6 K, which is significantly higher than that for boron-doped diamond. The nature of superconductivity in hexagonal ε-NbN and the physical mechanism for the relatively lower TC have been addressed by the weaker bonding in the Nb-N network, the co-planarity of Nb-N layer as well as its relatively weaker electron-phonon coupling, as compared with the cubic δ-NbN counterpart. Moreover, the newly discovered ε-NbN superconductor remains stable at pressures up to ∼20 GPa and is significantly harder than cubic δ-NbN; it is as hard as sapphire, ultra-incompressible and has a high shear rigidity of 201 GPa to rival hard/superhard material γ-B (∼227 GPa). This exploration opens a new class of highly desirable materials combining the outstanding mechanical/elastic properties with superconductivity, which may be particularly attractive for its technological and engineering applications in extreme environments. PMID:26923318

Electrical transport and capacitance characteristics of metal-insulator-metal structures using hexagonal and cubic boron nitride films as dielectrics

NASA Astrophysics Data System (ADS)

Teii, Kungen; Kawamoto, Shinsuke; Fukui, Shingo; Matsumoto, Seiichiro

2018-04-01

Metal-insulator-metal capacitor structures using thick hexagonal and cubic boron nitride (hBN and cBN) films as dielectrics are produced by plasma jet-enhanced chemical vapor deposition, and their electrical transport and capacitance characteristics are studied in a temperature range of 298 to 473 K. The resistivity of the cBN film is of the order of 107 Ω cm at 298 K, which is lower than that of the hBN film by two orders of magnitude, while it becomes the same order as the hBN film above ˜423 K. The dominant current transport mechanism at high fields (≥1 × 104 V cm-1) is described by the Frenkel-Poole emission and thermionic emission models for the hBN and cBN films, respectively. The capacitance of the hBN film remains stable for a change in alternating-current frequency and temperature, while that of the cBN film has variations of at most 18%. The dissipation factor as a measure of energy loss is satisfactorily low (≤5%) for both films. The origin of leakage current and capacitance variation is attributed to a high defect density in the film and a transition interlayer between the substrate and the film, respectively. This suggests that cBN films with higher crystallinity, stoichiometry, and phase purity are potentially applicable for dielectrics like hBN films.

Investigation on preferably oriented abnormal growth of CdSe nanorods along (0002) plane synthesized by henna leaf extract-mediated green synthesis

NASA Astrophysics Data System (ADS)

Iyyappa Rajan, P.; Judith Vijaya, J.; Jesudoss, S. K.; Kaviyarasu, K.; Lee, Seung-Cheol; John Kennedy, L.; Jothiramalingam, R.; Al-Lohedan, Hamad A.; Mahamad Abdullah, M.

2018-03-01

The theme of this work is to highlight the significance of green plant extracts in the synthesis of nanostructures. In asserting this statement, herein, we report our obtained results on the synthesis of hexagonal CdSe nanorods preferably oriented along (0002) plane through henna leaf extract-mediated reaction along with a discussion about the structural, morphological and optical properties of the synthesized nanorods. The possible mechanism for the synthesis of CdSe nanorods was explored. The formation of nanorods along (0002) plane was confirmed by the relatively high intensity of the (0002) peak in X-ray diffraction pattern. To account for the experimentally realistic condition, we have calculated the surface energies of hexagonal CdSe surface slabs along the low indexed (0002), (10 1 ¯ 0 ) and (11 2 ¯ 0 ) plane surfaces using density functional theory approach and the calculated surface energy value for (0002) surface is 802.7 mJ m-2, which is higher than (11 2 ¯ 0 ) and (10 1 ¯ 0 ) surfaces. On realizing the calculated surface energies of these slabs, we determined that the combination of (11 2 ¯ 0 ) and (10 1 ¯ 0 ) planes with lower surface energies will lead to the formation of CdSe nanorods growth along (0002) orientation. Finally, we argue that the design of new greener route for the synthesis of novel functional nanomaterials is highly desired.

Networks for image acquisition, processing and display

NASA Technical Reports Server (NTRS)

Ahumada, Albert J., Jr.

1990-01-01

The human visual system comprises layers of networks which sample, process, and code images. Understanding these networks is a valuable means of understanding human vision and of designing autonomous vision systems based on network processing. Ames Research Center has an ongoing program to develop computational models of such networks. The models predict human performance in detection of targets and in discrimination of displayed information. In addition, the models are artificial vision systems sharing properties with biological vision that has been tuned by evolution for high performance. Properties include variable density sampling, noise immunity, multi-resolution coding, and fault-tolerance. The research stresses analysis of noise in visual networks, including sampling, photon, and processing unit noises. Specific accomplishments include: models of sampling array growth with variable density and irregularity comparable to that of the retinal cone mosaic; noise models of networks with signal-dependent and independent noise; models of network connection development for preserving spatial registration and interpolation; multi-resolution encoding models based on hexagonal arrays (HOP transform); and mathematical procedures for simplifying analysis of large networks.

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.

Development of scanning graphene Hall probes for magnetic microscopy

NASA Astrophysics Data System (ADS)

Schaefer, Brian T.; Wang, Lei; McEuen, Paul L.; Nowack, Katja C.

We discuss our progress on developing scanning Hall probes fabricated from hexagonal boron nitride (hBN)-encapsulated graphene, with the goal to image magnetic fields with submicron resolution. In contrast to scanning superconducting quantum interference device (SQUID) microscopy, this technique is compatible with a large applied magnetic field and not limited to cryogenic temperatures. The field sensitivity of a Hall probe depends inversely on carrier density, while the primary source of noise in the measurement is Johnson noise originating from the device resistance. hBN-encapsulated graphene demonstrates high carrier mobility at low carrier densities, therefore making it an ideal material for sensitive Hall probes. Furthermore, engineering the dielectric environment of graphene by encapsulating in hBN reduces low-frequency charge noise and disorder from the substrate. We outline our plans for adapting these devices for scanning, including characterization of the point spread function with a scanned current loop and fabrication of a deep-etched structure that enables positioning the sensitive area within 100 nanometers of the sample surface.

Enhanced doping effect on tuning structural phases of monolayer antimony

NASA Astrophysics Data System (ADS)

Wang, Jizhang; Yang, Teng; Zhang, Zhidong; Yang, Li

2018-05-01

Doping is capable to control the atomistic structure, electronic structure, and even to dynamically realize a semiconductor-metal transition in two-dimensional (2D) transition metal dichalcogenides (TMDs). However, the high critical doping density (˜1014 electron/cm2), compound nature, and relatively low carrier mobility of TMDs limits broader applications. Using first-principles calculations, we predict that, via a small transition potential, a substantially lower hole doping density (˜6 × 1012 hole/cm2) can switch the ground-state structure of monolayer antimony from the hexagonal β-phase, a 2D semiconductor with excellent transport performance and air stability but an indirect bandgap, to the orthorhombic α phase with a direct bandgap and potentially better carrier mobility. We further show that this structural engineering can be achieved by the established electrostatic doping, surface functional adsorption, or directly using graphene substrate. This gives hope to dynamically tuning and large-scale production of 2D single-element semiconductors that simultaneously exhibit remarkable transport and optical performance.

Toward achieving flexible and high sensitivity hexagonal boron nitride neutron detectors

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

Maity, A.; Grenadier, S. J.; Li, J.

Hexagonal boron nitride (h-BN) detectors have demonstrated the highest thermal neutron detection efficiency to date among solid-state neutron detectors at about 51%. We report here the realization of h-BN neutron detectors possessing one order of magnitude enhancement in the detection area but maintaining an equal level of detection efficiency of previous achievement.

Toward achieving flexible and high sensitivity hexagonal boron nitride neutron detectors

DOE PAGES

Maity, A.; Grenadier, S. J.; Li, J.; ...

2017-07-17

Hexagonal boron nitride (h-BN) detectors have demonstrated the highest thermal neutron detection efficiency to date among solid-state neutron detectors at about 51%. We report here the realization of h-BN neutron detectors possessing one order of magnitude enhancement in the detection area but maintaining an equal level of detection efficiency of previous achievement.

Packing microstructure and local density variations of experimental and computational pebble beds

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

Auwerda, G. J.; Kloosterman, J. L.; Lathouwers, D.

2012-07-01

In pebble bed type nuclear reactors the fuel is contained in graphite pebbles, which form a randomly stacked bed with a non-uniform packing density. These variations can influence local coolant flow and power density and are a possible cause of hotspots. To analyse local density variations computational methods are needed that can generate randomly stacked pebble beds with a realistic packing structure on a pebble-to-pebble level. We first compare various properties of the local packing structure of a computed bed with those of an image made using computer aided X-ray tomography, looking at properties in the bulk of the bedmore » and near the wall separately. Especially for the bulk of the bed, properties of the computed bed show good comparison with the scanned bed and with literature, giving confidence our method generates beds with realistic packing microstructure. Results also show the packing structure is different near the wall than in the bulk of the bed, with pebbles near the wall forming ordered layers similar to hexagonal close packing. Next, variations in the local packing density are investigated by comparing probability density functions of the packing fraction of small clusters of pebbles throughout the bed. Especially near the wall large variations in local packing fractions exists, with a higher probability for both clusters of pebbles with low (<0.6) and high (>0.65) packing fraction, which could significantly affect flow rates and, together with higher power densities, could result in hotspots. (authors)« less

Fabrication of thin bulk ceramics for microwave circulator applications

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

Ings, J.B.; Simmins, J.J.; May, J.L.

1995-09-01

Planer MMIC circulator applications require the production of thin, flat garnet, spinel, and hexagonal ferrite circulator elements. Fabrication of cira 250 {mu}m circulator elements was done by tape casting and roll compaction. For the garnet, tape cast gave equivalent results to roll compaction. For the spinel and hexaferrite materials, which undergo magnetic flocculation, roll compaction was found to be the preferred fabrication method. Roll compacted lithium ferrite resulted in higher densities and lower {triangle}H and tan{delta} than did the tape case material. Roll compacted barium hexaferrite resulted in higher densities and remanent magnetization than did the tape cast material.

Effects of nitrogenous substituent groups on the benzene dication

NASA Astrophysics Data System (ADS)

Forgy, C. C.; Schlimgen, A. W.; Mazziotti, D. A.

2018-05-01

The benzene dication possesses a pentagonal-pyramidal structure with a hexacoordinated carbon. In contrast, halogenated benzene dications retain a similar structure to their parent molecules. In this work, we report on theoretical studies of the structures of the dications of benzene with nitrogenous substituents. We find that the nitrobenzene dication favours a near ideal pentagonal-pyramidal structure, while the aniline dication favours a flat, hexagonal structure. Reduced-density-matrices methods give predictions in agreement with available ab initio calculations and experiment. These results are also compared with those from the Hartree-Fock method and density functional theory.

Comparison of the human multifocal electroretinogram a-wave response and adaptive optics imaging of cone photoreceptor numbers

NASA Astrophysics Data System (ADS)

Klein, Michael W.

Studies that have used pharmacological agents in non human primates (e.g., Hood et al., IOVS 2002) indicate that electrical activity of cone photoreceptors, depolarizing cone bipolar cells and horizontal cells are all likely to contribute to the multifocal electroretinogram (mfERG) a-wave. The purpose of this study was to examine the relationship between the mfERG a-wave and co-localized cone spatial density individually measured in young healthy human subjects. mfERGs (0.1-300Hz) were recorded from 4 subjects (20-29 years) with a system from Veris Science (EDI, Inc.) using 2.4 degree unstretched hexagons from 206 retinal locations presented at 30 frames per m-step on a 75Hz monitor with m-sequence exponent of 9 and flash strength 9.9 cd-s/m 2. mfERG a-wave amplitude was measured from baseline at 10 milliseconds on the leading edge of the a-wave. In vivo cone images were obtained at 24 retinal locations using a custom-built Adaptive Optics Confocal Scanning Laser Ophthalmoscope. Cone spatial density was measured from a 100x100mum centered on the mfERG hexagons at 24 retinal locations. mfERG a-wave amplitude as well as cone density reduced with increase in retinal eccentricity from the fovea and the a-wave amplitude and cone density were positively correlated for each subject (r2=0.35 to 0.49 and p = 0.0049 to 0.0002). The coefficient of variation (CV) of the mfERG a-wave amplitude across subjects at each retinal location (16-62%) was larger than the CV of the cone density (8-37%) at the same location. The results indicate that underlying cone density accounts for a significant portion (up to nearly 70%) of the variance in the mfERG a-wave amplitude across retinal eccentricity. Other factors likely contribute to the variance (approximately 30%) of the measured mfERG parameters.

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

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

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

Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

NASA Astrophysics Data System (ADS)

Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

2013-06-01

The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

Bottom-up Design of Three-Dimensional Carbon-Honeycomb with Superb Specific Strength and High Thermal Conductivity.

PubMed

Pang, Zhenqian; Gu, Xiaokun; Wei, Yujie; Yang, Ronggui; Dresselhaus, Mildred S

2017-01-11

Low-dimensional carbon allotropes, from fullerenes, carbon nanotubes, to graphene, have been broadly explored due to their outstanding and special properties. However, there exist significant challenges in retaining such properties of basic building blocks when scaling them up to three-dimensional materials and structures for many technological applications. Here we show theoretically the atomistic structure of a stable three-dimensional carbon honeycomb (C-honeycomb) structure with superb mechanical and thermal properties. A combination of sp 2 bonding in the wall and sp 3 bonding in the triple junction of C-honeycomb is the key to retain the stability of C-honeycomb. The specific strength could be the best in structural carbon materials, and this strength remains at a high level but tunable with different cell sizes. C-honeycomb is also found to have a very high thermal conductivity, for example, >100 W/mK along the axis of the hexagonal cell with a density only ∼0.4 g/cm 3 . Because of the low density and high thermal conductivity, the specific thermal conductivity of C-honeycombs is larger than most engineering materials, including metals and high thermal conductivity semiconductors, as well as lightweight CNT arrays and graphene-based nanocomposites. Such high specific strength, high thermal conductivity, and anomalous Poisson's effect in C-honeycomb render it appealing for the use in various engineering practices.

The Formation and Characterization of GaN Hexagonal Pyramids

NASA Astrophysics Data System (ADS)

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

2013-05-01

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

Self-Consistent Physical Properties of Carbon Nanotubes in Composite Materials

NASA Technical Reports Server (NTRS)

Pipes, R. B.; Frankland, S. J. V.; Hubert, P.; Saether, E.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

A set of relationships is developed for selected physical properties of single-walled carbon nanotubes (SWCN) and their hexagonal arrays as a function of nanotube size in terms of the chiral vector integer pair, (n,m). Properties include density, principal Young's modulus, and specific Young's modulus. Relationships between weight fraction and volume fraction of SWCN and their arrays are developed for polymeric mixtures.

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

NASA Astrophysics Data System (ADS)

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

2012-09-01

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

Self assembled linear polymeric chains with tuneable semiflexibility using isotropic interactions.

PubMed

Abraham, Alex; Chatterji, Apratim

2018-04-21

We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self-assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters, we can control the persistence length of the polymer and can even introduce a controlled number of branches. Thus we show how to achieve effective directional interactions starting from spherically symmetric potentials. The self-assembled polymers have an exponential distribution of chain lengths akin to what is observed for worm-like micellar systems. On increasing particle density, the polymeric chains self-organize to an ordered line-hexagonal phase where every chain is surrounded by six parallel chains, the transition is first order. On further increase in monomer density, the order is destroyed and we get a branched gel-like phase. This potential can be used to model semi-flexible equilibrium polymers with tunable semiflexibility and excluded volume. The use of the potential is computationally cheap and hence can be used to simulate and probe equilibrium polymer dynamics with long chains. The potential also gives a plausible method of tuning colloidal interactions in experiments such that one can obtain self-assembling polymeric chains made up of colloids and probe polymer dynamics using an optical microscope. Furthermore, we show how a modified potential leads to the observation of an intermediate nematic phase of self-assembled chains in between the low density disordered phase and the line-ordered hexagonal phase.

Self assembled linear polymeric chains with tuneable semiflexibility using isotropic interactions

NASA Astrophysics Data System (ADS)

Abraham, Alex; Chatterji, Apratim

2018-04-01

We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self-assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters, we can control the persistence length of the polymer and can even introduce a controlled number of branches. Thus we show how to achieve effective directional interactions starting from spherically symmetric potentials. The self-assembled polymers have an exponential distribution of chain lengths akin to what is observed for worm-like micellar systems. On increasing particle density, the polymeric chains self-organize to an ordered line-hexagonal phase where every chain is surrounded by six parallel chains, the transition is first order. On further increase in monomer density, the order is destroyed and we get a branched gel-like phase. This potential can be used to model semi-flexible equilibrium polymers with tunable semiflexibility and excluded volume. The use of the potential is computationally cheap and hence can be used to simulate and probe equilibrium polymer dynamics with long chains. The potential also gives a plausible method of tuning colloidal interactions in experiments such that one can obtain self-assembling polymeric chains made up of colloids and probe polymer dynamics using an optical microscope. Furthermore, we show how a modified potential leads to the observation of an intermediate nematic phase of self-assembled chains in between the low density disordered phase and the line-ordered hexagonal phase.

Effect of reductant and PVP on morphology and magnetic property of ultrafine Ni powders prepared via hydrothermal route

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

Zhang, Jun, E-mail: j-zhang@126.com; Wang, Xiucai; Li, Lili

2013-10-15

Graphical abstract: The ultrafine Ni powders with the shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using different reductants. Their saturation magnetization, remanent magnetization and coercivity sequentially increase, and the coercivity of hexagonal sheet-like Ni powders increases by 25% compared with the Ni bulk counterpart. - Highlights: • The ultrafine Ni powders with various shapes of sphere, fish-bone, hexagonal sheet, etc. • Facile and one-step hydrothermal reduction using three reductants and PVP additive was developed. • Magnetic properties of the ultrafine Ni powders with different shapes were measured. • Compared with bulkmore » Ni material, coercivity of hexagonal sheet Ni increases by 25%. • The formation mechanism of the shapes was suggested. - Abstract: The ultrafine nickel particles with different shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using hydrazine hydrate, sodium hypophosphite and ethylene glycol as reductants, polyvinylpyrrolidone as structure-directing agent. It has been verified with the characterization of X-ray powder diffraction and transmission/scanning electronic microscopy that as-prepared products belong to face-centered cubic structure of nickel microcrystals with high purity and fine dispersity. The magnetic hysteresis loops measured at room temperature reveal that the values of saturation magnetization, remanent magnetization and coercivity rise sequentially from silknet, sphere to hexagonal sheet. In comparison with nickel bulk counterpart, the coercivity of the hexagonal sheet nickel powders increases by 25%.« less

Coaxial multishell nanowires with high-quality electronic interfaces and tunable optical cavities for ultrathin photovoltaics.

PubMed

Kempa, Thomas J; Cahoon, James F; Kim, Sun-Kyung; Day, Robert W; Bell, David C; Park, Hong-Gyu; Lieber, Charles M

2012-01-31

Silicon nanowires (NWs) could enable low-cost and efficient photovoltaics, though their performance has been limited by nonideal electrical characteristics and an inability to tune absorption properties. We overcome these limitations through controlled synthesis of a series of polymorphic core/multishell NWs with highly crystalline, hexagonally-faceted shells, and well-defined coaxial (p/n) and p/intrinsic/n (p/i/n) diode junctions. Designed 200-300 nm diameter p/i/n NW diodes exhibit ultralow leakage currents of approximately 1 fA, and open-circuit voltages and fill-factors up to 0.5 V and 73%, respectively, under one-sun illumination. Single-NW wavelength-dependent photocurrent measurements reveal size-tunable optical resonances, external quantum efficiencies greater than unity, and current densities double those for silicon films of comparable thickness. In addition, finite-difference-time-domain simulations for the measured NW structures agree quantitatively with the photocurrent measurements, and demonstrate that the optical resonances are due to Fabry-Perot and whispering-gallery cavity modes supported in the high-quality faceted nanostructures. Synthetically optimized NW devices achieve current densities of 17 mA/cm(2) and power-conversion efficiencies of 6%. Horizontal integration of multiple NWs demonstrates linear scaling of the absolute photocurrent with number of NWs, as well as retention of the high open-circuit voltages and short-circuit current densities measured for single NW devices. Notably, assembly of 2 NW elements into vertical stacks yields short-circuit current densities of 25 mA/cm(2) with a backside reflector, and simulations further show that such stacking represents an attractive approach for further enhancing performance with projected efficiencies of > 15% for 1.2 μm thick 5 NW stacks.

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

PubMed

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

2007-08-07

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

Permeability of two-dimensional graphene and hexagonal-boron nitride to hydrogen atom

NASA Astrophysics Data System (ADS)

Gupta, Varun; Kumar, Ankit; Ray, Nirat

2018-05-01

The permeability of atomic hydrogen in monolayer hexagonal Boron Nitride(h-BN) and graphene has been studied using first-principles density functional theory based simulations. For the specific cases of physisorption and chemisoroption, barrier heights are calculated using the nudged elastic band approach. We find that the barrier potential for physisorption through the ring is lower for graphene than h-BN. In the case of chemisorption, where the H atom passes through by making bonds with the atoms in the ring, the barrier potential for the graphene was found to be higher than that of h-BN. We conclude that the penetration of H atom with notable kinetic energy (<3eV) through physiosorption is more probable for graphene as compared to h-BN. Whereas through chemisorption, lower kinetic energy (>3eV) H-atoms have a higher chance to penetrate through h-BN than graphene.

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.

Single-layer graphdiyne-covered Pt(111) surface: improved catalysis confined under two-dimensional overlayer

NASA Astrophysics Data System (ADS)

Chen, Xi; Lin, Zheng-Zhe

2018-05-01

In recent years, two-dimensional confined catalysis, i.e., the enhanced catalytic reactions in confined space between metal surface and two-dimensional overlayer, makes a hit and opens up a new way to enhance the performance of catalysts. In this work, graphdiyne overlayer was proposed as a more excellent material than graphene or hexagonal boron nitride for two-dimensional confined catalysis on Pt(111) surface. Density functional theory calculations revealed the superiority of graphdiyne overlayer originates from the steric hindrance effect which increases the catalytic ability and lowers the reaction barriers. Moreover, with the big triangle holes as natural gas tunnels, graphdiyne possesses higher efficiency for the transit of gaseous reactants and products than graphene or hexagonal boron nitride. The results in this work would benefit future development of two-dimensional confined catalysis. [Figure not available: see fulltext.

Decoupled electron and phonon transports in hexagonal boron nitride-silicene bilayer heterostructure

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

Cai, Yongqing; Pei, Qing-Xiang, E-mail: peiqx@ihpc.a-star.edu.sg, E-mail: zhangg@ihpc.a-star.edu.sg; Zhang, Gang, E-mail: peiqx@ihpc.a-star.edu.sg, E-mail: zhangg@ihpc.a-star.edu.sg

2016-02-14

Calculations based on the density functional theory and empirical molecular dynamics are performed to investigate interlayer interaction, electronic structure and thermal transport of a bilayer heterostructure consisting of silicene and hexagonal boron nitride (h-BN). In this heterostructure, the two layers are found to interact weakly via a non-covalent binding. As a result, the Dirac cone of silicene is preserved with the Dirac cone point being located exactly at the Fermi level, and only a small amount of electrons are transferred from h-BN to silicene, suggesting that silicene dominates the electronic transport. Molecular dynamics calculation results demonstrate that the heat currentmore » along h-BN is six times of that along silicene, suggesting that h-BN dominates the thermal transport. This decoupled role of h-BN and silicene in thermal and electronic transport suggests that the BN-silicene bilayer heterostructure is promising for thermoelectric applications.« less

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

Hydroxyapatite: Vibrational spectra and monoclinic to hexagonal phase transition

NASA Astrophysics Data System (ADS)

Slepko, Alexander; Demkov, Alexander A.

2015-02-01

Fundamental studies of biomaterials are necessary to deepen our understanding of their degradation and to develop cure for related illnesses. Biomineral hydroxyapatite Ca10(PO4)6(OH)2 is the main mineral constituent of mammal bone, and its synthetic analogues are used in biomedical applications. The mineral can be found in either hexagonal or monoclinic form. The transformation between these two phases is poorly understood, but knowing its mechanism may be critical to reversing processes in bone related to aging. Using density functional theory, we investigate the mechanisms of the phase transformation and estimate the transition temperature to be 680 K in fair agreement with the experimental temperature of 470 K. We also report the heat capacity of hydroxyapatite and a peculiarity in its phonon dispersion that might allow for non-destructive measurements of the crystal composition with applications in preventive medical screening for bone mineral loss.

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

NASA Astrophysics Data System (ADS)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Single Crystalline Film of Hexagonal Boron Nitride Atomic Monolayer by Controlling Nucleation Seeds and Domains

PubMed Central

Wu, Qinke; Park, Ji-Hoon; Park, Sangwoo; Jung, Seong Jun; Suh, Hwansoo; Park, Noejung; Wongwiriyapan, Winadda; Lee, Sungjoo; Lee, Young Hee; Song, Young Jae

2015-01-01

A monolayer hexagonal boron nitride (h-BN) film with controllable domain morphology and domain size (varying from less than 1 μm to more than 100 μm) with uniform crystalline orientation was successfully synthesized by chemical vapor deposition (CVD). The key for this extremely large single crystalline domain size of a h-BN monolayer is a decrease in the density of nucleation seeds by increasing the hydrogen gas flow during the h-BN growth. Moreover, the well-defined shape of h-BN flakes can be selectively grown by controlling Cu-annealing time under argon atmosphere prior to h-BN growth, which provides the h-BN shape varies in triangular, trapezoidal, hexagonal and complex shapes. The uniform crystalline orientation of h-BN from different nucleation seeds can be easily confirmed by polarized optical microscopy (POM) with a liquid crystal coating. Furthermore, seamlessly merged h-BN flakes without structural domain boundaries were evidence by a selective hydrogen etching after a full coverage of a h-BN film was achieved. This seamless large-area and atomic monolayer of single crystalline h-BN film can offer as an ideal and practical template of graphene-based devices or alternative two-dimensional materials for industrial applications with scalability. PMID:26537788

Single Crystalline Film of Hexagonal Boron Nitride Atomic Monolayer by Controlling Nucleation Seeds and Domains

NASA Astrophysics Data System (ADS)

Wu, Qinke; Park, Ji-Hoon; Park, Sangwoo; Jung, Seong Jun; Suh, Hwansoo; Park, Noejung; Wongwiriyapan, Winadda; Lee, Sungjoo; Lee, Young Hee; Song, Young Jae

2015-11-01

A monolayer hexagonal boron nitride (h-BN) film with controllable domain morphology and domain size (varying from less than 1 μm to more than 100 μm) with uniform crystalline orientation was successfully synthesized by chemical vapor deposition (CVD). The key for this extremely large single crystalline domain size of a h-BN monolayer is a decrease in the density of nucleation seeds by increasing the hydrogen gas flow during the h-BN growth. Moreover, the well-defined shape of h-BN flakes can be selectively grown by controlling Cu-annealing time under argon atmosphere prior to h-BN growth, which provides the h-BN shape varies in triangular, trapezoidal, hexagonal and complex shapes. The uniform crystalline orientation of h-BN from different nucleation seeds can be easily confirmed by polarized optical microscopy (POM) with a liquid crystal coating. Furthermore, seamlessly merged h-BN flakes without structural domain boundaries were evidence by a selective hydrogen etching after a full coverage of a h-BN film was achieved. This seamless large-area and atomic monolayer of single crystalline h-BN film can offer as an ideal and practical template of graphene-based devices or alternative two-dimensional materials for industrial applications with scalability.

Insights into the mechanism of the capture of CO2 by K2CO3 sorbent: a DFT study.

PubMed

Liu, Hongyan; Qin, Qiaoyun; Zhang, Riguang; Ling, Lixia; Wang, Baojun

2017-09-13

The adsorption and reactions of CO 2 and H 2 O on both monoclinic and hexagonal crystal K 2 CO 3 were investigated using the density functional theory (DFT) approach. The calculated adsorption energies showed that adsorption of H 2 O molecules was clearly substantially stronger on the K 2 CO 3 surface than the adsorption of CO 2 , except on the (001)-1 surface of hexagonal K 2 CO 3 , where CO 2 is competitively adsorbed with H 2 O. Carbonation reactions easily occur on pure K 2 CO 3 and involve two parallel paths: one is where adsorbed H 2 O reacts with molecular CO 2 in gas to form the bicarbonate, while the other is where H 2 O dissociates into OH and H before bicarbonate formation, and then OH reacts with gaseous CO 2 to form a bicarbonate. Our results indicate that adding a support or promoter or using a special technique to expose more (001)-1 surfaces in hexagonal K 2 CO 3 may improve the conversion of CO 2 to the bicarbonate, which provides a theoretical direction for the experimental preparation of the K 2 CO 3 sorbent to capture CO 2 .

Structural transitions in electron beam deposited Co-carbonyl suspended nanowires at high electrical current densities.

PubMed

Gazzadi, Gian Carlo; Frabboni, Stefano

2015-01-01

Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.

Anisotropic carrier mobility in single- and bi-layer C3N sheets

NASA Astrophysics Data System (ADS)

Wang, Xueyan; Li, Qingfang; Wang, Haifeng; Gao, Yan; Hou, Juan; Shao, Jianxin

2018-05-01

Based on the density functional theory combined with the Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the carrier mobility of single- and bi-layer newly fabricated 2D carbon nitrides C3N. Although C3N sheets possess graphene-like planar hexagonal structure, the calculated carrier mobility is remarkably anisotropic, which is found mainly induced by the anisotropic effective masses and deformation potential constants. Importantly, we find that both the electron and hole mobilities are considerable high, for example, the hole mobility along the armchair direction of single-layer C3N sheets can arrive as high as 1.08 ×104 cm2 V-1 s-1, greatly larger than that of C2N-h2D and many other typical 2D materials. Owing to the high and anisotropic carrier mobility and appropriate band gap, single- and bi-layer semiconducting C3N sheets may have great potential applications in high performance electronic and optoelectronic devices.

Investigation on structural, thermal, optical and sensing properties of meta-stable hexagonal MoO(3) nanocrystals of one dimensional structure.

PubMed

Chithambararaj, Angamuthuraj; Bose, Arumugam Chandra

2011-01-01

Hexagonal molybdenum oxide (h-MoO(3)) was synthesized by a solution based chemical precipitation technique. Analysis by X-ray diffraction (XRD) confirmed that the as-synthesized powder had a metastable hexagonal structure. The characteristic vibrational band of Mo-O was identified from Fourier transform infrared spectroscopy (FT-IR). Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images clearly depicted the morphology and size of h-MoO(3.) The morphology study showed that the product comprises one-dimensional (1D) hexagonal rods. From the electron energy loss spectroscopy (EELS) measurement, the elemental composition was investigated and confirmed from the characteristic peaks of molybdenum and oxygen. Thermogravimetric (TG) analysis on metastable MoO(3) revealed that the hexagonal phase was stable up to 430 °C and above this temperature complete transformation into a highly stable orthorhombic phase was achieved. The optical band gap energy was estimated from the Kubelka-Munk (K-M) function and was found to be 2.99 eV. Finally, the ethanol vapor-sensing behavior was investigated and the sensing response was found to vary linearly as a function of ethanol concentration in the parts per million (ppm) range.

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

DOE PAGES

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

2017-05-25

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

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

A graphene Zener-Klein transistor cooled by a hyperbolic substrate

NASA Astrophysics Data System (ADS)

Yang, Wei; Berthou, Simon; Lu, Xiaobo; Wilmart, Quentin; Denis, Anne; Rosticher, Michael; Taniguchi, Takashi; Watanabe, Kenji; Fève, Gwendal; Berroir, Jean-Marc; Zhang, Guangyu; Voisin, Christophe; Baudin, Emmanuel; Plaçais, Bernard

2018-01-01

The engineering of cooling mechanisms is a bottleneck in nanoelectronics. Thermal exchanges in diffusive graphene are mostly driven by defect-assisted acoustic phonon scattering, but the case of high-mobility graphene on hexagonal boron nitride (hBN) is radically different, with a prominent contribution of remote phonons from the substrate. Bilayer graphene on a hBN transistor with a local gate is driven in a regime where almost perfect current saturation is achieved by compensation of the decrease in the carrier density and Zener-Klein tunnelling (ZKT) at high bias. Using noise thermometry, we show that the ZKT triggers a new cooling pathway due to the emission of hyperbolic phonon polaritons in hBN by out-of-equilibrium electron-hole pairs beyond the super-Planckian regime. The combination of ZKT transport and hyperbolic phonon polariton cooling renders graphene on BN transistors a valuable nanotechnology for power devices and RF electronics.

Facile Control of the Porous Structure of Larch-Derived Mesoporous Carbons via Self-Assembly for Supercapacitors

PubMed Central

Zhao, Xin; Li, Wei; Chen, Honglei; Wang, Shoujuan; Kong, Fangong; Liu, Shouxin

2017-01-01

Mesoporous carbons have been successfully synthesized via self-assembly using larch-based resins as precursors and triblock copolymers as soft templates. The porous structure of mesoporous carbons can be tailored by adjusting the ratio of hydrophilic/hydrophobic (EO/PO) units owing to interfacial curvature. Interestingly, the porous structures show a distinct change from vortex-like to worm-like pores, to stripe-like pores, and to ordered two-dimensional hexagonal pores as the ratio of hydrophilic/hydrophobic units increases, indicating the significant effect of EO/PO ratio on the porous structure. The mesoporous carbons as supercapacitor electrodes exhibit superior electrochemical capacitive performance and a high degree of reversibility after 2000 cycles for supercapacitors due to the well-defined mesoporosity of the carbon materials. Meanwhile, the superior carbon has a high specific capacitance of 107 F·g−1 in 6 M KOH at a current density of 10 A·g−1. PMID:29156641

Facile Control of the Porous Structure of Larch-Derived Mesoporous Carbons via Self-Assembly for Supercapacitors.

PubMed

Zhao, Xin; Li, Wei; Chen, Honglei; Wang, Shoujuan; Kong, Fangong; Liu, Shouxin

2017-11-20

Mesoporous carbons have been successfully synthesized via self-assembly using larch-based resins as precursors and triblock copolymers as soft templates. The porous structure of mesoporous carbons can be tailored by adjusting the ratio of hydrophilic/hydrophobic (EO/PO) units owing to interfacial curvature. Interestingly, the porous structures show a distinct change from vortex-like to worm-like pores, to stripe-like pores, and to ordered two-dimensional hexagonal pores as the ratio of hydrophilic/hydrophobic units increases, indicating the significant effect of EO/PO ratio on the porous structure. The mesoporous carbons as supercapacitor electrodes exhibit superior electrochemical capacitive performance and a high degree of reversibility after 2000 cycles for supercapacitors due to the well-defined mesoporosity of the carbon materials. Meanwhile, the superior carbon has a high specific capacitance of 107 F·g -1 in 6 M KOH at a current density of 10 A·g -1 .

Vertical growth of ZnO nanorods on ZnO seeded FTO substrate for dye sensitized solar cells

NASA Astrophysics Data System (ADS)

Marimuthu, T.; Anandhan, N.

2018-04-01

Zinc oxide (ZnO) nanorods (NRs) were electrochemically grown on fluorine doped tin oxide (FTO) and ZnO seeded FTO substrates. X-ray diffraction (XRD) patterns, Raman spectra and photoluminescence (PL) spectra reveal that the hexagonal wurtzite structured ZnO grown on a seeded FTO substrate has a high crystallinity, crystal quality and less atomic defects. Felid emission scanning electron microscope (FE-SEM) images display a high growth density of NRs grown on seeded FTO substrate compared to NRs grown on FTO substrate. The efficiency of the DSSCs based on NRs grown on FTO and seeded FTO substrates is 0.85 and 1.52 %, respectively. UV-Vis absorption spectra and electrochemical impedance spectra depict that the NRs grown on seeded FTO photoanode have higher dye absorption and charge recombination resistance than that of the NRs grown on FTO substrate.

Boron nitride colloidal solutions, ultralight aerogels and freestanding membranes through one-step exfoliation and functionalization

PubMed Central

Lei, Weiwei; Mochalin, Vadym N.; Liu, Dan; Qin, Si; Gogotsi, Yury; Chen, Ying

2015-01-01

Manufacturing of aerogels and membranes from hexagonal boron nitride (h-BN) is much more difficult than from graphene or graphene oxides because of the poor dispersibility of h-BN in water, which limits its exfoliation and preparation of colloidal solutions. Here, a simple, one-step mechano-chemical process to exfoliate and functionalize h-BN into highly water-dispersible, few-layer h-BN containing amino groups is presented. The colloidal solutions of few-layer h-BN can have unprecedentedly high concentrations, up to 30 mg ml−1, and are stable for up to several months. They can be used to produce ultralight aerogels with a density of 1.4 mg cm−3, which is ∼1,500 times less than bulk h-BN, and freestanding membranes simply by cryodrying and filtration, respectively. The material shows strong blue light emission under ultraviolet excitation, in both dispersed and dry state. PMID:26611437

Double negative acoustic metastructure for attenuation of acoustic emissions

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Study of cavity type antenna structure of large-area 915 MHz ultra-high frequency wave plasma device based on three-dimensional finite difference time-domain analysis

NASA Astrophysics Data System (ADS)

Chang, Xijiang; Kunii, Kazuki; Liang, Rongqing; Nagatsu, Masaaki

2013-11-01

A large-area planar plasma source with a resonant cavity type launcher driven by a 915 MHz ultra-high frequency wave was developed. Theoretical analysis with the three-dimensional finite difference time-domain simulation was carried out to determine the optimized launcher structure by analyzing the resonant transverse magnetic mode in the resonant cavity. Numerical result expects that the resonant electric field distribution inside the cavity dominantly consists of the TM410 mode. The resonant cavity type launcher having 8 holes in an octagonal geometry was designed to fit the resonant transverse magnetic mode. Adjusting 8 hole positions of the launcher to the field pattern of the resonant TM410 mode, we found that the plasma density increased about 40%˜50% from 1.0˜1.1 × 1011 cm-3 to ˜1.5 × 1011 cm-3 at the same incident power of 2.5 kW, compared with the previous results with the launcher having 6 holes in the hexagonal geometry. It is also noted that the electron density changes almost linearly with the incident wave power without any mode jumps.

Crystallographic alignment of high-density gallium nitride nanowire arrays.

PubMed

Kuykendall, Tevye; Pauzauskie, Peter J; Zhang, Yanfeng; Goldberger, Joshua; Sirbuly, Donald; Denlinger, Jonathan; Yang, Peidong

2004-08-01

Single-crystalline, one-dimensional semiconductor nanostructures are considered to be one of the critical building blocks for nanoscale optoelectronics. Elucidation of the vapour-liquid-solid growth mechanism has already enabled precise control over nanowire position and size, yet to date, no reports have demonstrated the ability to choose from different crystallographic growth directions of a nanowire array. Control over the nanowire growth direction is extremely desirable, in that anisotropic parameters such as thermal and electrical conductivity, index of refraction, piezoelectric polarization, and bandgap may be used to tune the physical properties of nanowires made from a given material. Here we demonstrate the use of metal-organic chemical vapour deposition (MOCVD) and appropriate substrate selection to control the crystallographic growth directions of high-density arrays of gallium nitride nanowires with distinct geometric and physical properties. Epitaxial growth of wurtzite gallium nitride on (100) gamma-LiAlO(2) and (111) MgO single-crystal substrates resulted in the selective growth of nanowires in the orthogonal [1\\[Evec]0] and [001] directions, exhibiting triangular and hexagonal cross-sections and drastically different optical emission. The MOCVD process is entirely compatible with the current GaN thin-film technology, which would lead to easy scale-up and device integration.

Polarized Raman spectroscopic study of relaxed high density amorphous ices under pressure.

PubMed

Suzuki, Yoshiharu; Tominaga, Yasunori

2010-10-28

We have made high density amorphous ice (HDA) by the pressure-induced amorphization of hexagonal ice at 77 K and measured the volume change on isobaric heating in a pressure range between 0.1 and 1.5 GPa. The volume of HDA on heating below ∼0.35 GPa increases, while the volume of HDA on heating above ∼0.35 GPa decreases. The polarized OH-stretching Raman spectra of the relaxed HDAs are compared with that of the unannealed HDA. The relaxed HDAs are prepared at 0.2 GPa at 130 K and 1.5 GPa at 160 K. It is found that the relatively strong totally symmetric OH-stretching vibration mode around 3100 cm(-1) exists in the depolarized reduced Raman spectrum χ(VH)(") of the unannealed HDA and that its intensity rapidly decreases by relaxation. The χ(VH)(") profiles of the relaxed HDA are similar to those of liquid water. These results indicate that the HDA reaches a nearly equilibrium state by annealing and the intrinsic state of HDA relates to a liquid state. The pressure-volume curve of the relaxed HDA at 140 K seems to be smooth in the pressure range below 1.5 GPa.

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

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

Shrestha, S; Vedantham, S; Karellas, A

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

Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

NASA Astrophysics Data System (ADS)

Fartab, Dorsa S.; Kordbacheh, Amirhossein Ahmadkhan

2018-06-01

The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.

Surfaces and Interfaces of Magnetoelectric Oxide Systems

NASA Astrophysics Data System (ADS)

Cao, Shi

Magnetoelectric materials Cr2O3, hexagonal LuFeO 3 and YbFeO3 are studied in this thesis. The surface of chromia (Cr2O3) has a surface electronic structure distinct from the bulk. Our work shows that placing a Cr2O3 single crystal into a single domain state will result in net Cr2O 3 spin polarization at the boundary, even in the presence of a gold overlayer. From the Cr 2p3/2 X-ray magnetic circular dichroism signal, there is clear evidence of interface polarization with overlayers of both Pd and Pt on chromia. Cobalt thin films on Cr2O3(0001) show larger magnetic contrast in magnetic force microscopy indicating enhancement of perpendicular anisotropy induced by Cr2O3. The interfacial charge transfer between mechanically exfoliated few-layer graphene and Cr2O3(0001) surfaces has been investigated showing hole doping of few-layer graphene. Density functional theory calculations furthermore confirm the p-type nature of the graphene on top of chromia, and suggest that the chromia is able to induce a significant carrier spin polarization in the graphene layer. The surface termination and the nominal valence states for hexagonal LuFeO3 thin films were characterized. The stable surface terminates in a Fe-O layer. This is consistent wit the results of density functional calculations. The structural transition at about 1000 °C, from the hexagonal to the orthorhombic phase of LuFeO3, has been investigated in thin films of LuFeO3. The electronic structure for the conduction bands of both hexagonal and orthorhombic LuFeO3 thin films have been measured. Dramatic differences in both the spectral features and the linear dichroism are observed. We have also studied the ferrimagnetism in h-YbFeO3 by measuring the magnetization of Fe and Yb separately. The results directly show antialignment of magnetization of Yb and Fe ions in h-YbFeO3 at low temperature, with an exchange field on Yb of about 17 kOe. All ferrimagnets, by default, are magnetoelectrics. These findings directly demonstrate that ferrimagnetic order exists in h-YbFeO3.

Shubnikov-de Haas oscillations of high mobility holes in monolayer and bilayer WSe2: spin-valley locking, effective mass, and inter-layer coupling

NASA Astrophysics Data System (ADS)

Fallahazad, Babak; Movva, Hema Chandra Prakash; Kim, Kyounghwan; Larentis, Stefano; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K.; Tutuc, Emanuel

We study the magnetotransport properties of high mobility holes in monolayer and bilayer WSe2, measured in dual-gated samples with top and bottom hexagonal boron-nitride dielectrics, and using platinum bottom contacts. Thanks to the Pt high work-function combined with the a high hole density induced electrostatically by an applied top gate bias, the contacts remain ohmic down to low (1.5 K) temperatures. The samples display well defined Shubnikov-de Haas (SdH) oscillations, and quantum Hall states (QHS) in high magnetic fields. In both mono and bilayer WSe2, the SdH oscillations and the QHSs occur predominantly at even filling factors, evincing a two-fold Landau level degeneracy consistent with spin-valley locking. The Fourier transform analysis of the SdH oscillations in dual-gated bilayer WSe2 reveal the presence of two subbands, each localized in the top or the bottom layer, as well as negative compressibility. From the temperature dependence of the SdH oscillation amplitude we determine a hole effective mass of 0.45me for both mono and bilayer WSe2. The top and bottom layer densities can be independently tuned using the top and bottom gates, respectively, evincing a weak interlayer coupling. This work has been supported by NRI-SWAN and Intel corporation.

A Multi-Channel, Flex-Rigid ECoG Microelectrode Array for Visual Cortical Interfacing

PubMed Central

Tolstosheeva, Elena; Gordillo-González, Víctor; Biefeld, Volker; Kempen, Ludger; Mandon, Sunita; Kreiter, Andreas K.; Lang, Walter

2015-01-01

High-density electrocortical (ECoG) microelectrode arrays are promising signal-acquisition platforms for brain-computer interfaces envisioned, e.g., as high-performance communication solutions for paralyzed persons. We propose a multi-channel microelectrode array capable of recording ECoG field potentials with high spatial resolution. The proposed array is of a 150 mm2 total recording area; it has 124 circular electrodes (100, 300 and 500 μm in diameter) situated on the edges of concentric hexagons (min. 0.8 mm interdistance) and a skull-facing reference electrode (2.5 mm2 surface area). The array is processed as a free-standing device to enable monolithic integration of a rigid interposer, designed for soldering of fine-pitch SMD-connectors on a minimal assembly area. Electrochemical characterization revealed distinct impedance spectral bands for the 100, 300 and 500 μm-type electrodes, and for the array's own reference. Epidural recordings from the primary visual cortex (V1) of an awake Rhesus macaque showed natural electrophysiological signals and clear responses to standard visual stimulation. The ECoG electrodes of larger surface area recorded signals with greater spectral power in the gamma band, while the skull-facing reference electrode provided higher average gamma power spectral density (γPSD) than the common average referencing technique. PMID:25569757

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

NASA Astrophysics Data System (ADS)

Akman, Nurten; Özdoğan, Cem

2018-04-01

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

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

Forming and Bending of Metal Foams

NASA Astrophysics Data System (ADS)

Nebosky, Paul; Tyszka, Daniel; Niebur, Glen; Schmid, Steven

2004-06-01

This study examines the formability of a porous tantalum foam, known as trabecular metal (TM). Used as a bone ingrowth surface on orthopedic implants, TM is desirable due to its combination of high strength, low relative density, and excellent osteoconductive properties. This research aims to develop bend and stretch forming as a cost-effective alternative to net machining and EDM for manufacturing thin parts made of TM. Experimentally, bending about a single axis using a wiping die was studied by observing cracking and measuring springback. It was found that die radius and clearance strongly affect the springback properties of TM, while punch speed, embossings, die radius and clearance all influence cracking. Depending on the various combinations of die radius and clearance, springback factor ranged from .70-.91. To examine the affect of the foam microstructure, bending also was examined numerically using a horizontal hexagonal mesh. As the hexagonal cells were elongated along the sheet length, elastic springback decreased. This can be explained by the earlier onset of plastic hinging occurring at the vertices of the cells. While the numerical results matched the experimental results for the case of zero clearance, differences at higher clearances arose due to an imprecise characterization of the post-yield properties of tantalum. By changing the material properties of the struts, the models can be modified for use with other open-cell metallic foams.

Determination of Carrier Polarity in Fowler-Nordheim Tunneling and Evidence of Fermi Level Pinning at the Hexagonal Boron Nitride/Metal Interface.

PubMed

Hattori, Yoshiaki; Taniguchi, Takashi; Watanabe, Kenji; Nagashio, Kosuke

2018-04-11

Hexagonal boron nitride (h-BN) is an important insulating substrate for two-dimensional (2D) heterostructure devices and possesses high dielectric strength comparable to SiO 2 . Here, we report two clear differences in their physical properties. The first one is the occurrence of Fermi level pinning at the metal/h-BN interface, unlike that at the metal/SiO 2 interface. The second one is that the carrier of Fowler-Nordheim (F-N) tunneling through h-BN is a hole, which is opposite to an electron in the case of SiO 2 . These unique characteristics are verified by I- V measurements in the graphene/h-BN/metal heterostructure device with the aid of a numerical simulation, where the barrier height of graphene can be modulated by a back gate voltage owing to its low density of states. Furthermore, from a systematic investigation using a variety of metals, it is confirmed that the hole F-N tunneling current is a general characteristic because the Fermi levels of metals are pinned in the small energy range around ∼3.5 eV from the top of the conduction band of h-BN, with a pinning factor of 0.30. The accurate energy band alignment at the h-BN/metal interface provides practical knowledge for 2D heterostructure devices.

Hexagonal OsB 2: Sintering, microstructure and mechanical properties

DOE PAGES

Xie, Zhilin; Lugovy, Mykola; Orlovskaya, Nina; ...

2015-02-07

In this study, the metastable high pressure ReB 2-type hexagonal OsB 2 bulk ceramics was produced by spark plasma sintering. The phase composition, microstructure, and mechanical behavior of the sintered OsB 2 were studied by X-ray diffraction, optical microscopy, TEM, SEM, EDS, and nanoindentation. The produced ceramics was rather porous and contained a mixture of hexagonal (~80 wt.%) and orthorhombic (~20 wt.%) phases as identified by X-ray diffraction and EBSD analysis. Two boron-rich phases, which do not contain Os, were also identified by TEM and SEM/EDS analysis. Nanoindentation measurements yielded a hardness of 31 ± 9 GPa and Young’s modulusmore » of 574 ± 112 GPa, indicating that the material is rather hard and very stiff; but, it is very prone to crack formation and propagation, which is indicative of a very brittle nature of this material. Improvements in the sintering regime are required in order to produce dense, homogeneous and single phase hexagonal OsB 2 bulk ceramics.« less

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.

Inducing Order from Disordered Copolymers: On Demand Generation of Triblock Morphologies Including Networks

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

Tureau, Maëva S.; Kuan, Wei-Fan; Rong, Lixia

Disordered block copolymers are generally impractical in nanopatterning applications due to their inability to self-assemble into well-defined nanostructures. However, inducing order in low molecular weight disordered systems permits the design of periodic structures with smaller characteristic sizes. Here, we have induced nanoscale phase separation from disordered triblock copolymer melts to form well-ordered lamellae, hexagonally packed cylinders, and a triply periodic gyroid network structure, using a copolymer/homopolymer blending approach, which incorporates constituent homopolymers into selective block domains. This versatile blending approach allows one to precisely target multiple nanostructures from a single disordered material and can be applied to a wide varietymore » of triblock copolymer systems for nanotemplating and nanoscale separation applications requiring nanoscale feature sizes and/or high areal feature densities.« less

Structure and morphology of CdS thin films electrodeposited in fused salts

NASA Astrophysics Data System (ADS)

Markov, I.; Valova, E.; Ilieva, M.; Kristev, I.

1983-12-01

Thin films of CdS are catholically electrodeposited on copper and silver electrodes in solution of CdCl 2 and Na 2SO 3 in fused LiCl-KCl eutectic. The films consist only of the hexagonal wurtzite phase of CdS. The films grown on Cu substrates are polycrystalline without pronounced fibre texture. The films grown on Ag substrates show practically perfect (000-) texture exposing the Cd face at the film surface. Films deposited at high bath temperatures (450-500°C), low current densities (0.2-0.5 mA/cm 2) or doped with In during the growth are very smooth. From the morphological investigations it is concluded that the CdS films electrodeposited onto Ag substrates have well pronounced laminar structure.

Maxon and roton measurements in nanoconfined 4He

NASA Astrophysics Data System (ADS)

Bryan, M. S.; Sokol, P. E.

2018-05-01

We investigate the behavior of the collective excitations of adsorbed 4He in an ordered hexagonal mesopore, examining the crossover from a thin film to a confined fluid. Here, we present the inelastic scattering results as a function of filling at constant temperature. We find a monotonic transition of the maxon excitation as a function of filling. This has been interpreted as corresponding to an increasing density of the adsorbed helium, which approaches the bulk value as filling increases. The roton minimum exhibits a more complicated behavior that does not monotonically approach bulk values as filling increases. The full pore scattering resembles the bulk liquid accompanied by a layer mode. The maxon and roton scattering, taken together, at intermediate fillings does not correspond to a single bulk liquid dispersion at negative, low, or high pressure.

Multiphase Equation of State and Strength Properties of Beryllium from AB INITIO and Quantum Molecular Dynamics Calculations.

NASA Astrophysics Data System (ADS)

Robert, G.; Sollier, A.; Legrand, Ph.

2007-12-01

In the framework of density functional theory, static properties and phonon spectra of beryllium have been calculated under high compression (for pressures up to 4 Mbar) for two solid phases: hexagonal compact (hcp) and body-centered cubic (bcc). The melting curve and some isotherms in the liquid phase have been calculated using quantum molecular dynamics. The coupling of these theoretical data to a quasi-harmonic approach (phonon moments) allows us to suggest a new theoretical phase diagram and to build a multiphase equation of state (EOS) valid in a large range of pressure and temperature. The resulting Hugoniot curves as well as the evolution of the longitudinal sound speed with both pressure and temperature are in good agreement with available experimental data.

Unconventional transport in ultraclean graphene constriction devices

NASA Astrophysics Data System (ADS)

Pita Vidal, Marta; Ma, Qiong; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo

Under mesoscopic conditions, strong electron-electron interactions and weak electron-phonon coupling in graphene lead to hydrodynamic behavior of electrons, resulting in unusual and unexpected transport phenomena. Specifically, this hydrodynamical collective cooperation of electrons is predicted to enhance the flow of electrical current, leading to a striking higher-than-ballistic conductance through a narrow geometrical constriction. To access the hydrodynamic regime, we fabricated high-quality, low-disorder graphene nano-constriction devices encapsulated by hexagonal boron nitride, where electron-electron scattering dominates impurity scattering. We will report on our systematic four-probe conductance measurements on devices with different constriction widths as a function of number density and temperature. The observation of quantum transport phenomena that are inconsistent with the non-interacting ballistic free-fermion model would suggest a macroscopic transport signature of electron viscosity.

Crystallization and X-ray diffraction analysis of a novel immune-type receptor from Ictalurus punctatus and phasing by selenium anomalous dispersion methods

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

Ostrov, David A., E-mail: ostroda@pathology.ufl.edu; Hernández Prada, José A.; Haire, Robert N.

2007-12-01

A highly diversified novel immune-type receptor from catfish, NITR10, was crystallized to reveal novel mechanisms of immune recognition. X-ray diffraction data from crystals of a novel immune-type receptor (NITR10 from the catfish Ictalurus punctatus) were collected to 1.65 Å resolution and reduced to the primitive hexagonal lattice. Native and selenomethionine derivatives of NITR10 crystallized under different conditions yielded P3{sub 1}21 crystals. SeMet NITR10 was phased to a correlation coefficient of 0.77 by SAD methods and experimental electron-density maps were calculated to 1.65 Å. Five NITR10 molecules are predicted to be present in the asymmetric unit based on the Matthews coefficient.

Nb5+-Doped SrCoO3-δ Perovskites as Potential Cathodes for Solid-Oxide Fuel Cells.

PubMed

Cascos, Vanessa; Alonso, José Antonio; Fernández-Díaz, María Teresa

2016-07-15

SrCoO 3- δ outperforms as cathode material in solid-oxide fuel cells (SOFC) when the three-dimensional (3C-type) perovskite structure is stabilized by the inclusion of highly-charged transition-metal ions at the octahedral positions. In a previous work we studied the Nb incorporation at the Co positions in the SrCo 1- x Nb x O 3- δ system, in which the stabilization of a tetragonal P4 / mmm perovskite superstructure was described for the x = 0.05 composition. In the present study we extend this investigation to the x = 0.10-0.15 range, also observing the formation of the tetragonal P4 / mmm structure instead of the unwanted hexagonal phase corresponding to the 2H polytype. We also investigated the effect of Nb 5+ doping on the thermal, electrical, and electrochemical properties of SrCo 1- x Nb x O 3- δ ( x = 0.1 and 0.15) perovskite oxides performing as cathodes in SOFC. In comparison with the undoped hexagonal SrCoO 3- δ phase, the resulting compounds present high thermal stability and an increase of the electrical conductivity. The single-cell tests for these compositions ( x = 0.10 and 0.15) with La 0.8 Sr 0.2 Ga 0.83 Mg 0.17 O 3- δ (LSGM) as electrolyte and SrMo 0.8 Fe 0.2 CoO 3- δ as anode gave maximum power densities of 693 and 550 mW∙cm -2 at 850 °C respectively, using pure H₂ as fuel and air as oxidant.

Atomically Thin Hexagonal Boron Nitride Nanofilm for Cu Protection: The Importance of Film Perfection.

PubMed

Khan, Majharul Haque; Jamali, Sina S; Lyalin, Andrey; Molino, Paul J; Jiang, Lei; Liu, Hua Kun; Taketsugu, Tetsuya; Huang, Zhenguo

2017-01-01

Outstanding protection of Cu by high-quality boron nitride nanofilm (BNNF) 1-2 atomic layers thick in salt water is observed, while defective BNNF accelerates the reaction of Cu toward water. The chemical stability, insulating nature, and impermeability of ions through the BN hexagons render BNNF a great choice for atomic-scale protection. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Controlled growth of heteroepitaxial zinc oxide nanostructures on gallium nitride.

PubMed

Kong, Bo Hyun; Kim, Dong Chan; Mohanta, Sanjay Kumar; Han, Won Suk; Cho, Hyung Koun; Hong, Chang-Hee; Kim, Hyung Gu

2009-07-01

ZnO epitaxial layers were grown on GaN underlying films by metalorganic chemical vapor deposition at various temperatures. An increase in growth temperature led to morphological changes from a smooth film with hexagonal-shaped surface pits to honeycomb-like nanostructures with deep hollow, and additionally resulted in a decrease in dislocation density in the interfacial layers. The reduced dislocation density at the higher growth temperature was attributed to an increase in the size of the critical nucleus and the low nucleation density at the initial stage. The shifts in the peak positions in the X-ray diffraction and photoluminescence were also observed in the samples grown at different temperatures, and were caused by the variation of residual strains after the complete coalescence of the nuclei.

The Structure and Bonding State for Fullerene-Like Carbon Nitride Films with High Hardness Formed by Electron Cyclotron Resonance Plasma Sputtering

NASA Astrophysics Data System (ADS)

Kamata, Tomoyuki; Niwa, Osamu; Umemura, Shigeru; Hirono, Shigeru

2012-12-01

We studied pure carbon films and carbon nitride (CN) films by using electron cyclotron resonance (ECR) sputtering. The main feature of this method is high density ion irradiation during deposition, which enables the pure carbon films to have fullerene-like (FL) structures without nitrogen incorporation. Furthermore, without substrate heating, the ECR sputtered CN films exhibited an enhanced FL microstructure and hardness comparable to that of diamond at intermediate nitrogen concentration. This microstructure consisted of bent and cross-linked graphene sheets where layered areas remarkably decreased due to increased sp3 bonding. Under high nitrogen concentration conditions, the CN films demonstrated extremely low hardness because nitrile bonding not only decreased the covalent-bonded two-dimensional hexagonal network but also annihilated the bonding there. By evaluating lattice images obtained by transmission electron microscopy and the bonding state measured by X-ray photoelectron spectroscopy, we classified the ECR sputtered CN films and offered phase diagram and structure zone diagram.

Structural and electronic properties of multilayer graphene on monolayer hexagonal boron nitride/nickel (111) interface system: A van der Waals density functional study

NASA Astrophysics Data System (ADS)

Yelgel, Celal

2016-02-01

The structural and electronic properties of multilayer graphene adsorbed on monolayer hexagonal boron nitride (h-BN)/Ni(111) interface system are investigated using the density functional theory with a recently developed non-local van der Waals density functional (rvv10). The most energetically favourable configuration for a monolayer h-BN/Ni(111) interface is found to be N atom atop the Ni atoms and B atom in fcc site with the interlayer distance of 2.04 Å and adsorption energy of 302 meV/BN. Our results show that increasing graphene layers on a monolayer h-BN/Ni(111) interface leads to a weakening of the interfacial interaction between the monolayer h-BN and Ni(111) surface. The adsorption energy of graphene layers on the h-BN/Ni(111) interface is found to be in the range of the 50-120 meV/C atom as the vertical distance from h-BN to the bottommost graphene layers decreases. With the adsorption of a multilayer graphene on the monolayer h-BN/Ni(111) interface system, the band gap of 0.12 eV and 0.25 eV opening in monolayer graphene and bilayer graphene near the K point is found with an upward shifting of the Fermi level. However, a stacking-sensitive band gap is opened in trilayer graphene. We obtain the band gap of 0.35 eV close to the K point with forming a Mexican hat band structure for ABC-stacked trilayer graphene.

Corneal endothelial cell density and morphology in normal Filipino eyes.

PubMed

Padilla, Ma Dominga B; Sibayan, Santiago Antonio B; Gonzales, Clarissa S A

2004-03-01

To describe the corneal endothelial cell density and morphology in normal adult Filipino eyes. Specular microscopy was performed in 640 eyes of 320 normal Filipino volunteers aged 20 to 86 years. Of these, 163 were male, and 157 were female. Mean cell density (MCD), mean cell area (MCA), coefficient of variation (CV) in cell size (polymegathism), and hexagonality were recorded and analyzed in relation to fellow eyes, gender, and age. MCD was 2798 +/- 307.2 cells/mm, and MCA was 363.0 +/- 40.3 microm. Results showed that women had a MCD 7.8% greater than men (P < 0.01). Regression analysis showed a consistent decrease in MCD (r = -0.47) and increase in MCA (r = 0.45) from 20 to 60 years of age. This was followed by a marked decrease in correlation and apparent trend reversal for both variables in the groups above 60 years (MCD r = 0.18, MCA r = -0.04) accompanied by a marked increase in CV in cell size (20-60 years r = -0.04, >60 years r = 0.33). A very low negative correlation (r = -0.10) was noted between hexagonality and increasing age through all age groups. The first normative data for the endothelium of Filipino eyes are reported. There are statistically significant differences in MCD between genders, and a consistent decrease in MCD and increase in MCA with age only until 60 years old, after which correlation between age and these variables decreases. Polymegathism and correlation between CV in cell size and age markedly increase after age 60.

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.

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.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness

NASA Astrophysics Data System (ADS)

Berger, J. B.; Wadley, H. N. G.; McMeeking, R. M.

2017-02-01

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness.

PubMed

Berger, J B; Wadley, H N G; McMeeking, R M

2017-03-23

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

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.

Nanocrystalline hexagonal diamond formed from glassy carbon

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

Shiell, Thomas. B.; McCulloch, Dougal G.; Bradby, Jodie E.

Carbon exhibits a large number of allotropes and its phase behaviour is still subject to signifcant uncertainty and intensive research. The hexagonal form of diamond, also known as lonsdaleite, was discovered in the Canyon Diablo meteorite where its formation was attributed to the extreme conditions experienced during the impact. However, it has recently been claimed that lonsdaleite does not exist as a well-defned material but is instead defective cubic diamond formed under high pressure and high temperature conditions. Here we report the synthesis of almost pure lonsdaleite in a diamond anvil cell at 100GPa and 400 C. The nanocrystalline materialmore » was recovered at ambient and analysed using difraction and high resolution electron microscopy. We propose that the transformation is the result of intense radial plastic fow under compression in the diamond anvil cell, which lowers the energy barrier by locking in favourable stackings of graphene sheets. This strain induced transformation of the graphitic planes of the precursor to hexagonal diamond is supported by frst principles calculations of transformation pathways and explains why the new phase is found in an annular region. Furthermore, our findings establish that high purity lonsdaleite is readily formed under strain and hence does not require meteoritic impacts.« less

Nanocrystalline hexagonal diamond formed from glassy carbon

DOE PAGES

Shiell, Thomas. B.; McCulloch, Dougal G.; Bradby, Jodie E.; ...

2016-11-29

Carbon exhibits a large number of allotropes and its phase behaviour is still subject to signifcant uncertainty and intensive research. The hexagonal form of diamond, also known as lonsdaleite, was discovered in the Canyon Diablo meteorite where its formation was attributed to the extreme conditions experienced during the impact. However, it has recently been claimed that lonsdaleite does not exist as a well-defned material but is instead defective cubic diamond formed under high pressure and high temperature conditions. Here we report the synthesis of almost pure lonsdaleite in a diamond anvil cell at 100GPa and 400 C. The nanocrystalline materialmore » was recovered at ambient and analysed using difraction and high resolution electron microscopy. We propose that the transformation is the result of intense radial plastic fow under compression in the diamond anvil cell, which lowers the energy barrier by locking in favourable stackings of graphene sheets. This strain induced transformation of the graphitic planes of the precursor to hexagonal diamond is supported by frst principles calculations of transformation pathways and explains why the new phase is found in an annular region. Furthermore, our findings establish that high purity lonsdaleite is readily formed under strain and hence does not require meteoritic impacts.« less

Investigation of transient dynamics of capillary assisted particle assembly yield

NASA Astrophysics Data System (ADS)

Virganavičius, D.; Juodėnas, M.; Tamulevičius, T.; Schift, H.; Tamulevičius, S.

2017-06-01

In this paper, the transient behavior of the particle assembly yield dynamics when switching from low yield to high yield deposition at different velocity and thermal regimes is investigated. Capillary force assisted particle assembly (CAPA) using colloidal suspension of green fluorescent 270 nm diameter polystyrene beads was performed on patterned poly (dimethyl siloxane) substrates using a custom-built deposition setup. Two types of patterns with different trapping site densities were used to assess CAPA process dynamics and the influence of pattern density and geometry on the deposition yield transitions. Closely packed 300 nm diameter circular pits ordered in hexagonal arrangement with 300 nm pitch, and 2 × 2 mm2 square pits with 2 μm spacing were used. 2-D regular structures of the deposited particles were investigated by means of optical fluorescence and scanning electron microscopy. The fluorescence micrographs were analyzed using a custom algorithm enabling to identify particles and calculate efficiency of the deposition performed at different regimes. Relationship between the spatial distribution of particles in transition zone and ambient conditions was evaluated and quantified by approximation of the yield profile with a logistic function.

Entropically Stabilized Colloidal Crystals Hold Entropy in Collective Modes

NASA Astrophysics Data System (ADS)

Antonaglia, James; van Anders, Greg; Glotzer, Sharon

Ordered structures can be stabilized by entropy if the system has more ordered microstates available than disordered ones. However, ``locating'' the entropy in an ordered system is challenging because entropic ordering is necessarily a collective effort emerging from the interactions of large numbers of particles. Yet, we can characterize these crystals using simple traditional tools, because entropically stabilized crystals exhibit collective motion and effective stiffness. For a two-dimensional system of hard hexagons, we calculate the dispersion relations of both vibrational and librational collective modes. We find the librational mode is gapped, and the gap provides an emergent, macroscopic, and density-dependent length scale. We quantify the entropic contribution of each collective mode and find that below this length scale, the dominant entropic contributions are librational, and above this length scale, vibrations dominate. This length scale diverges in the high-density limit, so entropy is found predominantly in libration near dense packing. National Science Foundation Graduate Research Fellowship Program Grant No. DGE 1256260, Advanced Research Computing at the University of Michigan, Ann Arbor, and the Simons Foundation.

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.

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

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

PubMed Central

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.; Winey, J. M.; Gupta, Yogendra M.

2017-01-01

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HD plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events. PMID:29098183

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

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

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events.« less

Morphological, Raman, electrical and dielectric properties of rare earth doped X-type hexagonal ferrites

NASA Astrophysics Data System (ADS)

Majeed, Abdul; Khan, Muhammad Azhar; ur Raheem, Faseeh; Ahmad, Iftikhar; Akhtar, Majid Niaz; Warsi, Muhammad Farooq

2016-12-01

The influence of rare-earth metals (La, Nd, Gd, Tb, Dy) on morphology, Raman, electrical and dielectric properties of Ba2NiCoRExFe28-xO46 ferrites were studied. The scanning electron microscopy (SEM) exhibited the platelet like structure of these hexagonal ferrites. The surface morphology indicated the formation of ferrite grains in the nano-regime scale. The bands obtained at lower wave number may be attributed to the metal-oxygen vibration at octahedral site which confirm the development of hexagonal phase of these ferrites. The resonance peaks were observed in dielectric constant, dielectric loss factor and quality factor versus frequency graphs. These dielectric parameters indicate that these ferrites nano-materials are potential candidates in the high frequency applications. The enhancement in DC electric resistivity from 2.48×108 to 1.20×109 Ω cm indicates that the prepared materials are beneficial for decreasing the eddy current losses at high frequencies and for the fabrication of multilayer chip inductor (MLCI) devices.

Multifunctional cyanate ester nanocomposites reinforced by hexagonal boron nitride after noncovalent biomimetic functionalization.

PubMed

Wu, Hongchao; Kessler, Michael R

2015-03-18

Boron nitride (BN) reinforced polymer nanocomposites have attracted a growing research interest in the microelectronic industry for their uniquely thermal conductive but electrical insulating properties. To overcome the challenges in surface functionalization, in this study, hexagonal boron nitride (h-BN) nanoparticles were noncovalently modified with polydopamine in a solvent-free aqueous condition. The strong π-π interaction between the hexagonal structural BN and aromatic dopamine molecules facilitated 15 wt % polydopamine encapsulating the nanoparticles. High-performance bisphenol E cyanate ester (BECy) was incorporated by homogeneously dispersed h-BN at different loadings and functionalities to investigate their effects on thermo-mechanical, dynamic-mechanical, and dielectric properties, as well as thermal conductivity. Different theoretical and empirical models were successfully applied to predict thermal and dielectric properties of h-BN/BECy nanocomposites. Overall, the prepared h-BN/BECy nanocomposites exhibited outstanding performance in dimensional stability, dynamic-mechanical properties, and thermal conductivity, together with the controllable dielectric property and preserved thermal stability for high-temperature applications.

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

DOE PAGES

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.; ...

2017-10-27

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events.« less

Achieving Ohmic Contact for High-quality MoS2 Devices on Hexagonal Boron Nitride

NASA Astrophysics Data System (ADS)

Cui, Xu

MoS2, among many other transition metal dichalcogenides (TMDCs), holds great promise for future applications in nano-electronics, opto-electronics and mechanical devices due to its ultra-thin nature, flexibility, sizable band-gap, and unique spin-valley coupled physics. However, there are two main challenges that hinder careful study of this material. Firstly, it is hard to achieve Ohmic contacts to mono-layer MoS2, particularly at low temperatures (T) and low carrier densities. Secondly, materials' low quality and impurities introduced during the fabrication significantly limit the electron mobility of mono- and few-layer MoS2 to be substantially below theoretically predicted limits, which has hampered efforts to observe its novel quantum transport behaviours. Traditional low work function metals doesn't necessary provide good electron injection to thin MoS2 due to metal oxidation, Fermi level pinning, etc. To address the first challenge, we tried multiple contact schemes and found that mono-layer hexagonal boron nitride (h-BN) and cobalt (Co) provide robust Ohmic contact. The mono-layer spacer serves two advantageous purposes: it strongly interacts with the transition metal, reducing its work function by over 1 eV; and breaks the metal-TMDCs interaction to eliminate the interfacial states that cause Fermi level pinning. We measure a flat-band Schottky barrier of 16 meV, which makes thin tunnel barriers upon doping the channels, and thus achieve low-T contact resistance of 3 kohm.um at a carrier density of 5.3x10. 12/cm. 2. Similar to graphene, eliminating all potential sources of disorder and scattering is the key to achieving high performance in MoS2 devices. We developed a van der Waals heterostructure device platform where MoS2 layers are fully encapsulated within h-BN and electrically contacted in a multi-terminal geometry using gate-tunable graphene electrodes. The h-BN-encapsulation provides excellent protection from environmental factors, resulting in highly stable device performance, even at elevated temperatures. Both optical and electrical characterization confirms our high quality devices, including an ultra-clean interface, a record-high Hall mobility reaching 34,000 cm. 2/Vs, and first observation of Shubnikov–de Haas oscillations. The development of Ohmic contact and fabrication of high quality devices are critical to MoS2 application and studying its intrinsic properties. Therefore, the progress made in this work will facilitate efforts to study novel physical phenomena of MoS2 that were not accessible before.

High-Entropy Metal Diborides: A New Class of High-Entropy Materials and a New Type of Ultrahigh Temperature Ceramics

NASA Astrophysics Data System (ADS)

Gild, Joshua; Zhang, Yuanyao; Harrington, Tyler; Jiang, Sicong; Hu, Tao; Quinn, Matthew C.; Mellor, William M.; Zhou, Naixie; Vecchio, Kenneth; Luo, Jian

2016-11-01

Seven equimolar, five-component, metal diborides were fabricated via high-energy ball milling and spark plasma sintering. Six of them, including (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)B2, (Hf0.2Zr0.2Ta0.2Mo0.2Ti0.2)B2, (Hf0.2Zr0.2Mo0.2Nb0.2Ti0.2)B2, (Hf0.2Mo0.2Ta0.2Nb0.2Ti0.2)B2, (Mo0.2Zr0.2Ta0.2Nb0.2Ti0.2)B2, and (Hf0.2Zr0.2Ta0.2Cr0.2Ti0.2)B2, possess virtually one solid-solution boride phase of the hexagonal AlB2 structure. Revised Hume-Rothery size-difference factors are used to rationalize the formation of high-entropy solid solutions in these metal diborides. Greater than 92% of the theoretical densities have been generally achieved with largely uniform compositions from nanoscale to microscale. Aberration-corrected scanning transmission electron microscopy (AC STEM), with high-angle annular dark-field and annular bright-field (HAADF and ABF) imaging and nanoscale compositional mapping, has been conducted to confirm the formation of 2-D high-entropy metal layers, separated by rigid 2-D boron nets, without any detectable layered segregation along the c-axis. These materials represent a new type of ultra-high temperature ceramics (UHTCs) as well as a new class of high-entropy materials, which not only exemplify the first high-entropy non-oxide ceramics (borides) fabricated but also possess a unique non-cubic (hexagonal) and layered (quasi-2D) high-entropy crystal structure that markedly differs from all those reported in prior studies. Initial property assessments show that both the hardness and the oxidation resistance of these high-entropy metal diborides are generally higher/better than the average performances of five individual metal diborides made by identical fabrication processing.

Characterization of the secondary flow in hexagonal ducts

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Characterization of the secondary flow in hexagonal ducts

DOE PAGES

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

2016-12-06

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

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.

Investigation of Mild Steel Thin-Wall Tubes in Unfilled and Foam-Filled Triangle, Square, and Hexagonal Cross Sections Under Compression Load

NASA Astrophysics Data System (ADS)

Rajak, Dipen Kumar; Kumaraswamidhas, L. A.; Das, S.

2018-02-01

This study has examined proposed structures with mild steel-reinforced LM30 aluminum (Al) alloy having diversely unfilled and 10 wt.% SiCp composite foam-filled tubes for improving axial compression performance. This class of material has novel physical, mechanical, and electrical properties along with low density. In the present experiment, Al alloy foams were prepared by the melt route technique using metal hydride powder as a foaming agent. Crash energy phenomena for diverse unfilled and foam-filled in mild steel thin-wall tubes (triangular, square and hexagonal) were studied as well. Compression deformation investigation was conducted at strain rates of 0.001-0.1/s for evaluating specific energy absorption (SEA) under axial loading conditions. The results were examined to measure plateau stress, maximum densification strain, and deformation mechanism of the materials. Specific energy absorption and total energy absorption capacities of the unfilled and filled sections were determined from the compressive stress-strain curves, which were then compared with each other.

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

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

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

Nucleation and growth of zinc oxide nanorods directly on metal wire by sonochemical method.

PubMed

Rayathulhan, Ruzaina; Sodipo, Bashiru Kayode; Aziz, Azlan Abdul

2017-03-01

ZnO nanorods were directly grown on four different wires (silver, nickel, copper, and tungsten) using sonochemical method. Zinc nitrate hexahydrate and hexamethylenetetramine (HMT) were used as precursors. Influence of growth parameters such as precursors' concentration and ultrasonic power on the grown nanorods were determined. The results demonstrated that the precursor concentration affected the growth structure and density of the nanorods. The morphology, distribution, and orientation of nanorods changed as the ultrasonic power changed. Nucleation of ZnO nanorods on the wire occurred at lower ultrasonic power and when the power increased, the formation and growth of ZnO nanorods on the wires were initiated. The best morphology, size, distribution, and orientation of the nanorods were observed on the Ag wire. The presence of single crystal nanorod with hexagonal shaped was obtained. This shape indicates that the ZnO nanorods corresponded to the hexagonal wurtzite structure with growth preferential towards the (002) direction. Copyright © 2016 Elsevier B.V. All rights reserved.

Biogenic twinned crystals exhibiting unique morphological symmetry

NASA Astrophysics Data System (ADS)

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

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

Strain, stabilities and electronic properties of hexagonal BN bilayers

NASA Astrophysics Data System (ADS)

Fujimoto, Yoshitaka; Saito, Susumu

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

Chemical trends of Schottky barrier behavior on monolayer hexagonal B, Al, and Ga nitrides

NASA Astrophysics Data System (ADS)

Lu, Haichang; Guo, Yuzheng; Robertson, John

2016-08-01

The Schottky Barrier Heights (SBH) of metal layers on top of monolayer hexagonal X-nitrides (X = B, Al, Ga, and h-XN) are calculated using supercells and density functional theory so as to understand the chemical trends of contact formation on graphene and the 2D layered semiconductors such as the transition metal dichalcogenides. The Fermi level pinning factor S of SBHs on h-BN is calculated to be nearly 1, indicating no pinning. For h-AlN and h-GaN, the calculated pinning factor is about 0.63, less than for h-BN. We attribute this to the formation of stronger, chemisorptive bonds between the nitrides and the contact metal layer. Generally, the h-BN layer remains in a planar sp2 geometry and has weak physisorptive bonds to the metals, whereas h-AlN and h-GaN buckle out of their planar geometry which enables them to form the chemisorptive bonds to the metals.

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

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

Pham, Joyce; Miller, Gordon J.

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

Phonon-Assisted Resonant Tunneling of Electrons in Graphene-Boron Nitride Transistors.

PubMed

Vdovin, E E; Mishchenko, A; Greenaway, M T; Zhu, M J; Ghazaryan, D; Misra, A; Cao, Y; Morozov, S V; Makarovsky, O; Fromhold, T M; Patanè, A; Slotman, G J; Katsnelson, M I; Geim, A K; Novoselov, K S; Eaves, L

2016-05-06

We observe a series of sharp resonant features in the differential conductance of graphene-hexagonal boron nitride-graphene tunnel transistors over a wide range of bias voltages between 10 and 200 mV. We attribute them to electron tunneling assisted by the emission of phonons of well-defined energy. The bias voltages at which they occur are insensitive to the applied gate voltage and hence independent of the carrier densities in the graphene electrodes, so plasmonic effects can be ruled out. The phonon energies corresponding to the resonances are compared with the lattice dispersion curves of graphene-boron nitride heterostructures and are close to peaks in the single phonon density of states.

Controlled Synthesis of Atomically Layered Hexagonal Boron Nitride via Chemical Vapor Deposition.

PubMed

Liu, Juanjuan; Kutty, R Govindan; Liu, Zheng

2016-11-29

Hexagonal boron nitrite (h-BN) is an attractive material for many applications including electronics as a complement to graphene, anti-oxidation coatings, light emitters, etc. However, the synthesis of high-quality h-BN is still a great challenge. In this work, via controlled chemical vapor deposition, we demonstrate the synthesis of h-BN films with a controlled thickness down to atomic layers. The quality of as-grown h-BN is confirmed by complementary characterizations including high-resolution transition electron microscopy, atomic force microscopy, Raman spectroscopy and X-ray photo-electron spectroscopy. This work will pave the way for production of large-scale and high-quality h-BN and its applications as well.

Significantly Elevated Dielectric and Energy Storage Traits in Boron Nitride Filled Polymer Nano-composites with Topological Structure

NASA Astrophysics Data System (ADS)

Feng, Yefeng; Zhang, Jianxiong; Hu, Jianbing; Li, Shichun; Peng, Cheng

2018-03-01

Interface induced polarization has a prominent influence on dielectric properties of 0-3 type polymer based composites containing Si-based semi-conductors. The disadvantages of composites were higher dielectric loss, lower breakdown strength and energy storage density, although higher permittivity was achieved. In this work, dielectric, conductive, breakdown and energy storage properties of four nano-composites have been researched. Based on the cooperation of fluoropolymer/alpha-SiC layer and fluoropolymer/hexagonal-BN layer, it was confirmed constructing the heterogeneous layer-by-layer composite structure rather than homogeneous mono-layer structure could significantly reduce dielectric loss, promote breakdown strength and increase energy storage density. The former worked for a larger dielectric response and the latter layer acted as a robust barrier of charge carrier transfer. The best nano-composite could possess a permittivity of 43@100 Hz ( 3.3 times of polymer), loss of 0.07@100 Hz ( 37% of polymer), discharged energy density of 2.23 J/cm3@249 kV/cm ( 10 times of polymer) and discharged energy efficiency of 54%@249 kV/cm ( 5 times of polymer). This work might enlighten a facile route to achieve the promising high energy storage composite dielectrics by constructing the layer-by-layer topological structure.

Sound velocity measurements of dhcp-FeHx up to 70 GPa using inelastic X-ray scattering: Implications for the abundance of hydrogen in the Earth's core

NASA Astrophysics Data System (ADS)

Shibazaki, Y.; Ohtani, E.; Fukui, H.; Sakai, T.; Kamada, S.; Baron, A. Q.; Nishitani, N.; Hirao, N.; Takemura, K.

2011-12-01

The Earth's interior has been directly investigated by seismic wave propagation and normal mode oscillation. In particular, the distributions of density and sound velocity are available to study the Earth's core (e.g. PREM). The inner core, which is solid state, is approximately 3 % less dense than pure iron (a core density deficit), and it is considered that the core consists of iron and light elements, such as hydrogen, carbon, oxygen, silicon, and sulfur. In this work, in order to constrain the abundance of hydrogen in the Earth's core by matching the density and sound velocity of FeHx to those of PREM, we determined the compressional sound velocity of iron hydride at high pressure using inelastic X-ray scattering (IXS). The IXS experiments and in situ X-ray diffraction (XRD) experiments were conducted up to 70 GPa and room temperature. High-pressure conditions were generated using a symmetric diamond anvil cell (DAC) with tungsten gaskets. Hydrogen initially pressurized to 0.18 GPa was loaded to the sample chamber. The IXS experiments were performed at BL35XU of the SPring-8 facility in Japan. The XRD experiments at high pressure were carried out by the angle dispersive method at BL10XU of the SPring-8 facility in Japan. The each XRD pattern of FeHx was collected after each IXS measurement in order to obtain directly the density of FeHx. Over the range of pressure studied, the diffraction lines of double-hexagonal close-packed (dhcp)-FeHx were observed and there were no diffraction lines of iron. We show that FeHx follows Birch's law for Vp above 37 GPa, namely a linear dependence between velocity and density. The estimated Vp, extrapolated to core conditions, is compared with PREM. Our results provide that the Earth's inner core could contain about 0.2 wt% hydrogen.

Hexagonal undersampling for faster MRI near metallic implants.

PubMed

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

2015-02-01

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

Cubic and Hexagonal Liquid Crystals as Drug Delivery Systems

PubMed Central

Chen, Yulin; Ma, Ping; Gui, Shuangying

2014-01-01

Lipids have been widely used as main constituents in various drug delivery systems, such as liposomes, solid lipid nanoparticles, nanostructured lipid carriers, and lipid-based lyotropic liquid crystals. Among them, lipid-based lyotropic liquid crystals have highly ordered, thermodynamically stable internal nanostructure, thereby offering the potential as a sustained drug release matrix. The intricate nanostructures of the cubic phase and hexagonal phase have been shown to provide diffusion controlled release of active pharmaceutical ingredients with a wide range of molecular weights and polarities. In addition, the biodegradable and biocompatible nature of lipids demonstrates the minimum toxicity and thus they are used for various routes of administration. Therefore, the research on lipid-based lyotropic liquid crystalline phases has attracted a lot of attention in recent years. This review will provide an overview of the lipids used to prepare cubic phase and hexagonal phase at physiological temperature, as well as the influencing factors on the phase transition of liquid crystals. In particular, the most current research progresses on cubic and hexagonal phases as drug delivery systems will be discussed. PMID:24995330

The transformation of ZnO submicron dumbbells into perfect hexagonal tubular structures using CBD: a post treatment route.

PubMed

Borade, P; Joshi, K U; Gokarna, A; Lerondel, G; Jejurikar, S M

2016-01-15

In this paper, we report the synthesis of dumbbell-shaped ZnO structures and their subsequent transformation into perfect hexagonal tubes by the extended chemical bath deposition (CBD) method, retaining all advantages such as reproducibility, simplicity, quickness and economical aspect. Well-dispersed sub-micron-sized dumbbell-shaped ZnO structures were synthesized on a SiO2/Si substrate by the CBD method. As an extension of the CBD process the synthesized ZnO dumbbells were exposed to the evaporate coming out of the chemical bath for a few minutes (simply by adjusting the height of the deposit so that it remained just above the solution) to convert them into hexagonal tubes via the dissolution process. The possible dissolution mechanism responsible for the observed conversion is discussed. The optical properties (photo-luminescence) recorded at low temperature on both the structures showed an intense, sharp excitonic peak located at ∼370 nm. The improved intensity and low FWHM of the UV peak observed in the hexagonal tubular structures assures high optical quality, and hence can be used for optoelectronic applications.

Synthesis of Hexagonal Boron Nitride Mono layer: Control of Nucleation and Crystal Morphology

DOE PAGES

Stehle, Yijing Y.; Meyer, III, Harry M.; Unocic, Raymond R.; ...

2015-11-10

Mono layer hexagonal boron nitride (hBN) attracts significant attention due to the potential to be used as a complementary two-dimensional dielectric in fabrication of functional 2D heterostructures. Here we investigate the growth stages of the hBN single crystals and show that hBN crystals change their shape from triangular to truncated triangular and further to hexagonal depending on copper substrate distance from the precursor. We suggest that the observed hBN crystal shape variation is affected by the ratio of boron to nitrogen active species concentrations on the copper surface inside the CVD reactor. Strong temperature dependence reveals the activation energies formore » the hBN nucleation process of similar to 5 eV and crystal growth of similar to 3.5 eV. We also show that the resulting h-BN film morphology is strongly affected by the heating method of borazane precursor and the buffer gas. Elucidation of these details facilitated synthesis of high quality large area monolayer hexagonal boron nitride by atmospheric pressure chemical vapor deposition on copper using borazane as a precursor.« less

Nucleation and growth of single layer graphene on electrodeposited Cu by cold wall chemical vapor deposition

NASA Astrophysics Data System (ADS)

Das, Shantanu; Drucker, Jeff

2017-03-01

The nucleation density and average size of graphene crystallites grown using cold wall chemical vapor deposition (CVD) on 4 μm thick Cu films electrodeposited on W substrates can be tuned by varying growth parameters. Growth at a fixed substrate temperature of 1000 °C and total pressure of 700 Torr using Ar, H2 and CH4 mixtures enabled the contribution of total flow rate, CH4:H2 ratio and dilution of the CH4/H2 mixture by Ar to be identified. The largest variation in nucleation density was obtained by varying the CH4:H2 ratio. The observed morphological changes are analogous to those that would be expected if the deposition rate were varied at fixed substrate temperature for physical deposition using thermal evaporation. The graphene crystallite boundary morphology progresses from irregular/jagged through convex hexagonal to regular hexagonal as the effective C deposition rate decreases. This observation suggests that edge diffusion of C atoms along the crystallite boundaries, in addition to H2 etching, may contribute to shape evolution of the graphene crystallites. These results demonstrate that graphene grown using cold wall CVD follows a nucleation and growth mechanism similar to hot wall CVD. As a consequence, the vast knowledge base relevant to hot wall CVD may be exploited for graphene synthesis by the industrially preferable cold wall method.

Self-assembled quantum dot structures in a hexagonal nanowire for quantum photonics.

PubMed

Yu, Ying; Dou, Xiu-Ming; Wei, Bin; Zha, Guo-Wei; Shang, Xiang-Jun; Wang, Li; Su, Dan; Xu, Jian-Xing; Wang, Hai-Yan; Ni, Hai-Qiao; Sun, Bao-Quan; Ji, Yuan; Han, Xiao-Dong; Niu, Zhi-Chuan

2014-05-01

Two types of quantum nanostructures based on self-assembled GaAs quantumdots embedded into GaAs/AlGaAs hexagonal nanowire systems are reported, opening a new avenue to the fabrication of highly efficient single-photon sources, as well as the design of novel quantum optics experiments and robust quantum optoelectronic devices operating at higher temperature, which are required for practical quantum photonics applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural, magnetic and optical properties of ZnO nanostructures converted from ZnS nanoparticles

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

Patel, Prayas Chandra; Ghosh, Surajit; Srivastava, P.C., E-mail: pcsrivastava50@gmail.com

Graphical abstract: The phase conversion of ZnS to highly crystalline hexagonal ZnO was done by heat treatment. - Highlights: • Phase change of cubic ZnS to hexagonal ZnO via heat treatment. • Band gap was found to decrease with increasing calcinations temperature. • ZnO samples have higher magnetic moment than ZnS. • Blocking Temperature of the samples is well above room temperature. • Maximum negative%MR with saturation value ∼38% was found for sample calcined at 600° C. - Abstract: The present work concentrates on the synthesis of cubic ZnS and hexagonal ZnO semiconducting nanoparticle from same precursor via co-precipitation method.more » The phase conversion of ZnS to highly crystalline hexagonal ZnO was done by heat treatment. From the analysis of influence of calcination temperature on the structural, optical and vibrational properties of the samples, an optimum temperature was found for the total conversion of ZnS nanoparticles to ZnO. Role of quantum confinement due to finite size is evident from the blue shift of the fundamental absorption in UV–vis spectra only in the ZnS nanoparticles. The semiconducting nature of the prepared samples is confirmed from the UV–vis, PL study and transport study. From the magnetic and transport studies, pure ZnO phase was found to be more prone to magnetic field.« less

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

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

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

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

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

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

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

PubMed Central

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

2016-01-01

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

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

PubMed

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

2016-05-01

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

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

Bottom-up construction of a superstructure in a porous uranium-organic crystal

NASA Astrophysics Data System (ADS)

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.; Gómez-Gualdrón, Diego A.; Howarth, Ashlee J.; Mehdi, B. Layla; Dohnalkova, Alice; Browning, Nigel D.; O'Keeffe, Michael; Farha, Omar K.

2017-05-01

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation of colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.

X-ray diffraction of solid tin to 1.2 TPa

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

Lazicki, A.; Rygg, J. R.; Coppari, F.

2015-08-12

In this study, we report direct in situ measurements of the crystal structure of tin between 0.12 and 1.2 TPa, the highest stress at which a crystal structure has ever been observed. Using angle-dispersive powder x-ray diffraction, we find that dynamically compressed Sn transforms to the body-centered-cubic (bcc) structure previously identified by ambient-temperature quasistatic-compression studies and by zero-kelvin density-functional theory predictions between 0.06 and 0.16 TPa. However, we observe no evidence for the hexagonal close-packed (hcp) phase found by those studies to be stable above 0.16 TPa. Instead, our results are consistent with bcc up to 1.2 TPa. We conjecturemore » that at high temperature bcc is stabilized relative to hcp due to differences in vibrational free energy.« less

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

Mohammad, Sabah M., E-mail: Sabahaskari14@gmail.com; Ahmed, Naser M.; Abd-Alghafour, Nabeel M.

Vertically, well-aligned and high density ZnO nanorods were successfully hydrothermally grown on glass and silicon substrates using a simple and low cost system. The mechanism of synthesis of ZnO nanorods, generated with our system under hydrothermal conditions, is investigated in this report. Field-emission scanning electron microscopy indicated that the fabricated ZnO nanorods on both substrates have hexagonal shape with diameters ranging from 20 nm to 70 nm which grew vertically from the substrate. XRD analysis confirms the formation of wurtzite ZnO phase with a preferred orientation along (002) direction perpendicular on the substrate and enhanced crystallinity. The low value ofmore » the tensile strain (0.126 %) revealed that ZnO nanorods preferred to grow along the c-axis for both substrates. Photoluminescence spectra exhibited a strong, sharp UV near band edge emission peak with narrow FWHM values for both samples.« less

Chiral Spin Texture in the Charge-Density-Wave Phase of the Correlated Metallic Pb /Si (111 ) Monolayer

NASA Astrophysics Data System (ADS)

Tresca, C.; Brun, C.; Bilgeri, T.; Menard, G.; Cherkez, V.; Federicci, R.; Longo, D.; Debontridder, F.; D'angelo, M.; Roditchev, D.; Profeta, G.; Calandra, M.; Cren, T.

2018-05-01

We investigate the 1 /3 monolayer α -Pb /Si (111 ) surface by scanning tunneling spectroscopy (STS) and fully relativistic first-principles calculations. We study both the high-temperature √{3 }×√{3 } and low-temperature 3 ×3 reconstructions and show that, in both phases, the spin-orbit interaction leads to an energy splitting as large as 25% of the valence-band bandwidth. Relativistic effects, electronic correlations, and Pb-substrate interaction cooperate to stabilize a correlated low-temperature paramagnetic phase with well-developed lower and upper Hubbard bands coexisting with 3 ×3 periodicity. By comparing the Fourier transform of STS conductance maps at the Fermi level with calculated quasiparticle interference from nonmagnetic impurities, we demonstrate the occurrence of two large hexagonal Fermi sheets with in-plane spin polarizations and opposite helicities.

A new Dirac cone material: a graphene-like Be3C2 monolayer.

PubMed

Wang, Bing; Yuan, Shijun; Li, Yunhai; Shi, Li; Wang, Jinlan

2017-05-04

Two-dimensional (2D) materials with Dirac cones exhibit rich physics and many intriguing properties, but the search for new 2D Dirac materials is still a current hotspot. Using the global particle-swarm optimization method and density functional theory, we predict a new stable graphene-like 2D Dirac material: a Be 3 C 2 monolayer with a hexagonal honeycomb structure. The Dirac point occurs exactly at the Fermi level and arises from the merging of the hybridized p z bands of Be and C atoms. Most interestingly, this monolayer exhibits a high Fermi velocity in the same order of graphene. Moreover, the Dirac cone is very robust and retains even included spin-orbit coupling or external strain. These outstanding properties render the Be 3 C 2 monolayer a promising 2D material for special electronics applications.

High antiferromagnetic transition temperature of a honeycomb compound SrRu 2O 6

DOE PAGES

Tian, Wei; Svoboda, Chris; Ochi, M.; ...

2015-09-14

We study the high-temperature magnetic order in a quasi-two-dimensional honeycomb compound SrRu 2O 6 by measuring magnetization and neutron powder diffraction with both polarized and unpolarized neutrons. SrRu 2O 6 crystallizes into the hexagonal lead antimonate (PbSb 2O 6, space group P31m) structure with layers of edge-sharing RuO6 octahedra separated by Sr 2+ ions. SrRu 2O 6 is found to order at T N = 565 K with Ru moments coupled antiferromagnetically both in plane and out of plane. The magnetic moment is 1.30(2) μ B/Ru at room temperature and is along the crystallographic c axis in the G-type magneticmore » structure. We perform density functional calculations with constrained random-phase approximation (RPA) to obtain the electronic structure and effective intra- and interorbital interaction parameters. The projected density of states shows strong hybridization between Ru 4d and O 2p. By downfolding to the target t 2g bands we extract the effective magnetic Hamiltonian and perform Monte Carlo simulations to determine the transition temperature as a function of interand intraplane couplings. We find a weak interplane coupling, 3% of the strong intraplane coupling, permits three-dimensional magnetic order at the observed T N .« less

Study of cavity type antenna structure of large-area 915 MHz ultra-high frequency wave plasma device based on three-dimensional finite difference time-domain analysis

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

Chang, Xijiang; Graduate School of Science and Engineering, Shizuoka University, 3-5-1 Johoku, Hamamatsu 432-8561; Kunii, Kazuki

2013-11-14

A large-area planar plasma source with a resonant cavity type launcher driven by a 915 MHz ultra-high frequency wave was developed. Theoretical analysis with the three-dimensional finite difference time-domain simulation was carried out to determine the optimized launcher structure by analyzing the resonant transverse magnetic mode in the resonant cavity. Numerical result expects that the resonant electric field distribution inside the cavity dominantly consists of the TM{sub 410} mode. The resonant cavity type launcher having 8 holes in an octagonal geometry was designed to fit the resonant transverse magnetic mode. Adjusting 8 hole positions of the launcher to the fieldmore » pattern of the resonant TM{sub 410} mode, we found that the plasma density increased about 40%∼50% from 1.0∼1.1 × 10{sup 11} cm{sup −3} to ∼1.5 × 10{sup 11} cm{sup −3} at the same incident power of 2.5 kW, compared with the previous results with the launcher having 6 holes in the hexagonal geometry. It is also noted that the electron density changes almost linearly with the incident wave power without any mode jumps.« less

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

Du Frane, W. L.; Cervantes, O.; Ellsworth, G. F.

When we Consolidate cubic boron nitride (cBN) it typically requires either a matrix of metal bearing materials that are undesirable for certain applications, or very high pressures within the cBN phase stability field that are prohibitive to manufacturing size and cost. We present new methodology for consolidating high stiffness cBN composites within a hexagonal boron nitride (hBN) matrix (15–25 vol%) with the aid of a binder phase (0–6 vol%) at moderate pressures (0.5–1.0 GPa) and temperatures (900–1300 °C). The composites are demonstrated to be highly tailorable with a range of compositions and resulting physical/mechanical properties. Ultrasonic measurements indicate that inmore » some cases these composites have elastic mechanical properties that exceed those of the highest strength steel alloys. Moreover, two methods were identified to prevent phase transformation of the metastable cBN phase into hBN during consolidation: 1. removal of hydrocarbons, and 2. increased cBN particle size. Lithium tetraborate worked better as a binder than boron oxide, aiding consolidation without enhancing cBN to hBN phase transformation kinetics. These powder mixtures consolidated within error of their full theoretical mass densities at 1 GPa, and had only slightly lower densities at 0.5 GPa. This shows potential for consolidation of these composites into larger parts, in a variety of shapes, at even lower pressures using more conventional manufacturing methods, such as hot-pressing.« less

Atomic layer deposition of nanoporous biomaterials.

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

Narayan, R. J.; Adiga, S. P.; Pellin, M. J.

2010-03-01

Due to its chemical stability, uniform pore size, and high pore density, nanoporous alumina is being investigated for use in biosensing, drug delivery, hemodialysis, and other medical applications. In recent work, we have examined the use of atomic layer deposition for coating the surfaces of nanoporous alumina membranes. Zinc oxide coatings were deposited on nanoporous alumina membranes using atomic layer deposition. The zinc oxide-coated nanoporous alumina membranes demonstrated antimicrobial activity against Escherichia coli and Staphylococcus aureus bacteria. These results suggest that atomic layer deposition is an attractive technique for modifying the surfaces of nanoporous alumina membranes and other nanostructured biomaterials.more » Nanoporous alumina, also known as anodic aluminum oxide (AAO), is a nanomaterial that exhibits several unusual properties, including high pore densities, straight pores, small pore sizes, and uniform pore sizes. In 1953, Keller et al. showed that anodizing aluminum in acid electrolytes results in a thick layer of nearly cylindrical pores, which are arranged in a close-packed hexagonal cell structure. More recently, Matsuda & Fukuda demonstrated preparation of highly ordered platinum and gold nanohole arrays using a replication process. In this study, a negative structure of nanoporous alumina was initially fabricated and a positive structure of a nanoporous metal was subsequently fabricated. Over the past fifteen years, nanoporous alumina membranes have been used as templates for growth of a variety of nanostructured materials, including nanotubes, nanowires, nanorods, and nanoporous membranes.« less

A 2 TiO 5 (A = Dy, Gd, Er, Yb) at High Pressure

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

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

The structural evolution of lanthanide A2TiO5 (A = Dy, Gd, Yb, and Er) at high pressure is investigated using synchrotron X-ray diffraction. The effects of A-site cation size and of the initial structure are systematically examined by varying the composition of the isostructural lanthanide titanates, and the structure of dysprosium titanate polymorphs (orthorhombic, hexagonal and cubic), respectively. All samples undergo irreversible high pressure phase transformations, but with different onset pressures depending on the initial structure. While individual phase exhibits different phase transformation histories, all samples commonly experience a sluggish transformation to a defect cotunnite-like (Pnma) phase for a certain pressuremore » range. Orthorhombic Dy2TiO5 and Gd2TiO5 form P21am at pressures below 9 GPa and Pnma above 13 GPa. Pyrochlore-type Dy2TiO5 and Er2TiO5 as well as defect-fluorite-type Yb2TiO5 form Pnma at ~ 21 GPa, followed by Im-3m. Hexagonal Dy2TiO5 forms Pnma directly, although a small amount of remnants of hexagonal Dy2TiO5 is observed even at the highest pressure (~ 55 GPa) reached, indicating a kinetic limitations in the hexagonal Dy2TiO5 phase transformations at high pressure. Decompression of these materials leads to different metastable phases. Most interestingly, a high pressure cubic X-type phase (Im-3m) is confirmed using highresolution transmission electron microscopy on recovered pyrochlore-type Er2TiO5. The kinetic constraints on this metastable phase yield a mixture of both the X-type phase and amorphous domains upon pressure release. This is the first observation of an X-type phase for an A2BO5 composition at high pressure.« less

Spatial partitioning of environmental correlates of avian biodiversity in the conterminous United States

USGS Publications Warehouse

O'Connor, R.J.; Jones, M.T.; White, D.; Hunsaker, C.; Loveland, Tom; Jones, Bruce; Preston, E.

1996-01-01

Classification and regression tree (CART) analysis was used to create hierarchically organized models of the distribution of bird species richness across the conterminous United States. Species richness data were taken from the Breeding Bird Survey and were related to climatic and land use data. We used a systematic spatial grid of approximately 12,500 hexagons, each approximately 640 square kilometres in area. Within each hexagon land use was characterized by the Loveland et al. land cover classification based on Advanced Very High Resolution Radiometer (AVHRR) data from NOAA polar orbiting meteorological satellites. These data were aggregated to yield fourteen land classes equivalent to an Anderson level II coverage; urban areas were added from the Digital Chart of the World. Each hexagon was characterized by climate data and landscape pattern metrics calculated from the land cover. A CART model then related the variation in species richness across the 1162 hexagons for which bird species richness data were available to the independent variables, yielding an R2-type goodness of fit metric of 47.5% deviance explained. The resulting model recognized eleven groups of hexagons, with species richness within each group determined by unique sequences of hierarchically constrained independent variables. Within the hierarchy, climate data accounted for more variability in the bird data, followed by land cover proportion, and then pattern metrics. The model was then used to predict species richness in all 12,500 hexagons of the conterminous United States yielding a map of the distribution of these eleven classes of bird species richness as determined by the environmental correlates. The potential for using this technique to interface biogeographic theory with the hierarchy theory of ecology is discussed. ?? 1996 Blackwell Science Ltd.

Dynamic properties of III-V polytypes from density-functional theory

NASA Astrophysics Data System (ADS)

Benyahia, N.; Zaoui, A.; Madouri, D.; Ferhat, M.

2017-03-01

The recently discovered hexagonal wurtzite phase of several III-V nanowires opens up strong opportunity to engineer optoelectronic and transport properties of III-V materials. Herein, we explore the dynamical and dielectric properties of cubic (3C) and wurtzite (2H) III-V compounds (AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb). For cubic III-V compounds, our calculated phonon frequencies agree well with neutron diffraction and Raman-scattering measurements. In the case of 2H III-V materials, our calculated phonon modes at the zone-center Γ point are in distinguished agreement with available Raman-spectroscopy measurements of wurtzite GaAs, InP, GaP, and InAs nanowires. Particularly, the "fingerprint" of the wurtzite phase, which is our predicted E2(high) phonon mode, at 261 cm-1(GaAs), 308 cm-1(InP), 358 cm-1(GaP), and 214 cm-1(InAs) matches perfectly the respective Raman values of 258 cm-1, 306.4 cm-1, 353 cm-1, and 213.7 cm-1 for GaAs, InP, GaP, and InAs. Moreover, the dynamic charges and high-frequency dielectric constants are predicted for III-V materials in both cubic (3C) and hexagonal (2H) crystal polytypes. It is found that the dielectric properties of InAs and InSb contrast markedly from those of other 2H III-V compounds. Furthermore, InAs and InSb evidence relative strong anisotropy in their dielectric constants and Born effective charges, whereas GaP evinces the higher Born effective charge anisotropy of 2H III-V compounds.

Structural, optical and magnetic investigation of Gd implanted CeO2 nanocrystals

NASA Astrophysics Data System (ADS)

Kaviyarasu, K.; Murmu, P. P.; Kennedy, J.; Thema, F. T.; Letsholathebe, Douglas; Kotsedi, L.; Maaza, M.

2017-10-01

Gadolinium implanted cerium oxide (Gd-CeO2) nanocomposites is an important candidate which have unique hexagonal structure and high K- dielectric constant. Gd-CeO2 nanoparticles were synthesized using hydrothermal method. X-ray diffraction (XRD) results showed that the peaks are consistent with pure phase cubic structure the XRD pattern also confirmed crystallinity and phase purity of the sample. Nanocrystals sizes were found to be up to 25 nm as revealed by XRD and SEM. It is suggested that Gd gives an affirmative effect on the ion influence behavior of Gd-CeO2. XRD patterns showed formation of new phases and SEM micrographs revealed hexagonal structure. Photoluminescence measurement (PL) reveals the systematic shift of the emission band towards lower wavelength thereby ascertaining the quantum confinement effect (QCE). The PL spectrum has wider broad peak ranging from 390 nm to 770 nm and a sharp one centered on at 451.30 nm which is in tune with Gd ions. In the Raman spectra showed intense band observed between 460 cm-1 and 470 cm-1 which is attributed to oxygen ions into CeO2. Room temperature ferromagnetism was observed in un-doped and Gd implanted and annealed CeO2 nanocrystals. In the recent studies, ceria based materials have been considered as one of the most promising electrolytes for reduced temperature SOFC (solid oxide fuel cell) system due to their high ionic conductivities allowing its use in stainless steel supported fuel cells. CeO2 having an optical bandgap 3.3 eV and n-type carrier density which make it a promising candidate for various technological application such as buffer layer on silicon on insulator devices.

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.

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

NASA Astrophysics Data System (ADS)

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

2009-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2008-02-01

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

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

Electrochemical growth of controlled tip shapes of ZnO nanorod arrays on silicon substrate and enhanced photoluminescence emission from nanopyramid arrays compared with flat-head nanorods

NASA Astrophysics Data System (ADS)

Alimanesh, Mahmoud; Hassan, Z.; Zainal, Norzaini

2017-10-01

Zinc oxide (ZnO) nanorod arrays (NRAs) with different morphologies such as; perfect hexagon flat-head, pyramidal, compact pencil, nail-shaped, and high-compact ZnO nanorod thin films, were successfully grown on silicon substrates. These NRAs were formed on substrates using a simple low-temperature electrochemical method without adding any catalyst or template via the precursors of zinc nitrate hexahydrate [Zn(NO3)2·6H2O] and hexamethylenetetramine [HMT; C6H12N4] with an equal molar concentration of 0.025 mol/l. The morphologies of the ZnO nanorods (NRs) could be controlled and transformed successfully in to other morphologies by changing the growth conditions, such as; growth temperature and applied current density. Detailed structural investigations reveal that the synthesized various NRs are single crystalline with wurtzite hexagonal phase and preferentially grow along the c-axis direction. The room temperature photoluminescence spectra show that each spectrum consists of an ultraviolet (UV) band and a relative broad visible light emission and infrared emission peak. The enhanced light emission intensity at UV peak (∼375 nm) is observed significantly from ZnO nanopyramid (NP) arrays because of the conical shape of NP. The photoluminescence intensity of the UV peak from the NPs is found to be 1.5-17 times larger than those from the other various NRs.

Electric crosstalk impairs spatial resolution of multi-electrode arrays in retinal implants

NASA Astrophysics Data System (ADS)

Wilke, R. G. H.; Khalili Moghadam, G.; Lovell, N. H.; Suaning, G. J.; Dokos, S.

2011-08-01

Active multi-electrode arrays are used in vision prostheses, including optic nerve cuffs and cortical and retinal implants for stimulation of neural tissue. For retinal implants, arrays with up to 1500 electrodes are used in clinical trials. The ability to convey information with high spatial resolution is critical for these applications. To assess the extent to which spatial resolution is impaired by electric crosstalk, finite-element simulation of electric field distribution in a simplified passive tissue model of the retina is performed. The effects of electrode size, electrode spacing, distance to target cells, and electrode return configuration (monopolar, tripolar, hexagonal) on spatial resolution is investigated in the form of a mathematical model of electric field distribution. Results show that spatial resolution is impaired with increased distance from the electrode array to the target cells. This effect can be partly compensated by non-monopolar electrode configurations and larger electrode diameters, albeit at the expense of lower pixel densities due to larger covering areas by each stimulation electrode. In applications where multi-electrode arrays can be brought into close proximity to target cells, as presumably with epiretinal implants, smaller electrodes in monopolar configuration can provide the highest spatial resolution. However, if the implantation site is further from the target cells, as is the case in suprachoroidal approaches, hexagonally guarded electrode return configurations can convey higher spatial resolution. This paper was originally submitted for the special issue containing contributions from the Sixth Biennial Research Congress of The Eye and the Chip.

Large-area growth of multi-layer hexagonal boron nitride on polished cobalt foils by plasma-assisted molecular beam epitaxy

PubMed Central

Xu, Zhongguang; Tian, Hao; Khanaki, Alireza; Zheng, Renjing; Suja, Mohammad; Liu, Jianlin

2017-01-01

Two-dimensional (2D) hexagonal boron nitride (h-BN), which has a similar honeycomb lattice structure to graphene, is promising as a dielectric material for a wide variety of potential applications based on 2D materials. Synthesis of high-quality, large-size and single-crystalline h-BN domains is of vital importance for fundamental research as well as practical applications. In this work, we report the growth of h-BN films on mechanically polished cobalt (Co) foils using plasma-assisted molecular beam epitaxy. Under appropriate growth conditions, the coverage of h-BN layers can be readily controlled by growth time. A large-area, multi-layer h-BN film with a thickness of 5~6 nm is confirmed by Raman spectroscopy, scanning electron microscopy, X-ray photoelectron spectroscopy and transmission electron microscopy. In addition, the size of h-BN single domains is 20~100 μm. Dielectric property of as-grown h-BN film is evaluated by characterization of Co(foil)/h-BN/Co(contact) capacitor devices. Breakdown electric field is in the range of 3.0~3.3 MV/cm, which indicates that the epitaxial h-BN film has good insulating characteristics. In addition, the effect of substrate morphology on h-BN growth is discussed regarding different domain density, lateral size, and thickness of the h-BN films grown on unpolished and polished Co foils. PMID:28230178

High quality factor whispering gallery modes from self-assembled hexagonal GaN rods grown by metal-organic vapor phase epitaxy.

PubMed

Tessarek, C; Sarau, G; Kiometzis, M; Christiansen, S

2013-02-11

Self-assembled GaN rods were grown on sapphire by metal-organic vapor phase epitaxy using a simple two-step method that relies first on a nitridation step followed by GaN epitaxy. The mask-free rods formed without any additional catalyst. Most of the vertically aligned rods exhibit a regular hexagonal shape with sharp edges and smooth sidewall facets. Cathodo- and microphotoluminescence investigations were carried out on single GaN rods. Whispering gallery modes with quality factors greater than 4000 were measured demonstrating the high morphological and optical quality of the self-assembled GaN rods.

Phase transformation of molecular beam epitaxy-grown nanometer-thick Gd₂O₃ and Y₂O₃ on GaN.

PubMed

Chang, Wen-Hsin; Wu, Shao-Yun; Lee, Chih-Hsun; Lai, Te-Yang; Lee, Yi-Jun; Chang, Pen; Hsu, Chia-Hung; Huang, Tsung-Shiew; Kwo, J Raynien; Hong, Minghwei

2013-02-01

High quality nanometer-thick Gd₂O₃ and Y₂O₃ (rare-earth oxide, R₂O₃) films have been epitaxially grown on GaN (0001) substrate by molecular beam epitaxy (MBE). The R₂O₃ epi-layers exhibit remarkable thermal stability at 1100 °C, uniformity, and highly structural perfection. Structural investigation was carried out by in situ reflection high energy electron diffraction (RHEED) and ex-situ X-ray diffraction (XRD) with synchrotron radiation. In the initial stage of epitaxial growth, the R₂O₃ layers have a hexagonal phase with the epitaxial relationship of R₂O₃ (0001)(H)<1120>(H)//GaN(0001)(H)<1120>(H). With the increase in R₂O₃ film thickness, the structure of the R₂O₃ films changes from single domain hexagonal phase to monoclinic phase with six different rotational domains, following the R₂O₃ (201)(M)[020](M)//GaN(0001)(H)<1120>(H) orientational relationship. The structural details and fingerprints of hexagonal and monoclinic phase Gd₂O₃ films have also been examined by using electron energy loss spectroscopy (EELS). Approximate 3-4 nm is the critical thickness for the structural phase transition depending on the composing rare earth element.

Crystal structure of hexagonal MnAl(4).

PubMed

Pauling, L

1987-06-01

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

Method for exfoliation of hexagonal boron nitride

NASA Technical Reports Server (NTRS)

Lin, Yi (Inventor); Connell, John W. (Inventor)

2012-01-01

A new method is disclosed for the exfoliation of hexagonal boron nitride into mono- and few-layered nanosheets (or nanoplatelets, nanomesh, nanoribbons). The method does not necessarily require high temperature or vacuum, but uses commercially available h-BN powders (or those derived from these materials, bulk crystals) and only requires wet chemical processing. The method is facile, cost efficient, and scalable. The resultant exfoliated h-BN is dispersible in an organic solvent or water thus amenable for solution processing for unique microelectronic or composite applications.

Static high-pressure structural studies on Dy to 119 GPa

NASA Astrophysics Data System (ADS)

Patterson, Reed; Saw, Cheng K.; Akella, Jagannadham

2004-05-01

Structural phase transitions in the rare-earth metal dysprosium have been studied in a diamond anvil cell to 119 GPa by x-ray diffraction. Four transformations following the sequence hcp→Sm-type→dhcp→hR24 (hexagonal)→bcm (monoclinic) are observed at 6, 15, 43, and 73 GPa, respectively. The hexagonal to monoclinic transformation is accompanied by a 6% reduction in volume, which is attributed to delocalization of the 4f electrons, similar to that seen in Ce, Pr, and Gd.

Fabrication and characterization of hexagonally patterned quasi-1D ZnO nanowire arrays

PubMed Central

2014-01-01

Quasi-one-dimensional (quasi-1D) ZnO nanowire arrays with hexagonal pattern have been successfully synthesized via the vapor transport process without any metal catalyst. By utilizing polystyrene microsphere self-assembled monolayer, sol–gel-derived ZnO thin films were used as the periodic nucleation sites for the growth of ZnO nanowires. High-quality quasi-1D ZnO nanowires were grown from nucleation sites, and the original hexagonal periodicity is well-preserved. According to the experimental results, the vapor transport solid condensation mechanism was proposed, in which the sol–gel-derived ZnO film acting as a seed layer for nucleation. This simple method provides a favorable way to form quasi-1D ZnO nanostructures applicable to diverse fields such as two-dimensional photonic crystal, nanolaser, sensor arrays, and other optoelectronic devices. PMID:24521308

Oriented graphene nanoribbons embedded in hexagonal boron nitride trenches

PubMed Central

Chen, Lingxiu; He, Li; Wang, Hui Shan; Wang, Haomin; Tang, Shujie; Cong, Chunxiao; Xie, Hong; Li, Lei; Xia, Hui; Li, Tianxin; Wu, Tianru; Zhang, Daoli; Deng, Lianwen; Yu, Ting; Xie, Xiaoming; Jiang, Mianheng

2017-01-01

Graphene nanoribbons (GNRs) are ultra-narrow strips of graphene that have the potential to be used in high-performance graphene-based semiconductor electronics. However, controlled growth of GNRs on dielectric substrates remains a challenge. Here, we report the successful growth of GNRs directly on hexagonal boron nitride substrates with smooth edges and controllable widths using chemical vapour deposition. The approach is based on a type of template growth that allows for the in-plane epitaxy of mono-layered GNRs in nano-trenches on hexagonal boron nitride with edges following a zigzag direction. The embedded GNR channels show excellent electronic properties, even at room temperature. Such in-plane hetero-integration of GNRs, which is compatible with integrated circuit processing, creates a gapped channel with a width of a few benzene rings, enabling the development of digital integrated circuitry based on GNRs. PMID:28276532

Preparation and optical properties of fullerene/ferrocene hybrid hexagonal nanosheets and large-scale production of fullerene hexagonal nanosheets.

PubMed

Wakahara, Takatsugu; Sathish, Marappan; Miyazawa, Kun'ichi; Hu, Chunping; Tateyama, Yoshitaka; Nemoto, Yoshihiro; Sasaki, Toshio; Ito, Osamu

2009-07-29

The supramolecular nanoarchitectures, C(60)/ferrocene nanosheets, were prepared by a simple liquid-liquid interfacial precipitation method and fully characterized by means of SEM, STEM, HRTEM, XRD, Raman and UV-vis-NIR spectra. The highly crystallized C(60)/ferrocene hexagonal nanosheets had a size of ca. 9 microm and the formulation C(60)(ferrocene)(2). A strong charge-transfer (CT) band between ferrocene and C(60) was observed at 782 nm, indicating the presence of donor-acceptor interaction in the nanosheets. Upon heating the nanosheets to 150 degrees C, the CT band disappeared due to the sublimation of ferrocene from the C(60)/ferrocene hybrid, and C(60) nanosheets with an fcc crystal structure and the same shape and size as the C(60)/ferrocene nanosheets were obtained.

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.

The prediction of a new high-pressure phase of hafnia using first-principles computations

NASA Astrophysics Data System (ADS)

Al-Khatatbeh, Y.; Tarawneh, K.; Hamad, B.

2018-02-01

Using density functional theory (DFT) calculations, we predicted a new high- pressure phase of hafnia (HfO2). We found the hexagonal phase (Ni2In-type structure; space group: P63 /mmc) to be the stable phase at ultrahigh pressures greater than ~386 GPa. Our findings are consistent with recent calculations performed on the similar dioxide ZrO2 [M. Durandurdu, J. Solid State Chem. 230, 233 (2015)] where this phase has been claimed to be the most stable at pressures greater than 380 GPa. The Birch-Murnaghan equation of state (BM- EOS) of the new phase shows that this phase is more compressible and less dense than Fe2P-type phase. Additionally, the hardness calculations using a scaling model confirmed that our newly predicted phase has a similar hardness compared to the other HfO2 phases, indicating that none of the HfO2 phases can be considered to be superhard.

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.

Synthesis and characterization of single-crystalline zinc tin oxide nanowires

NASA Astrophysics Data System (ADS)

Shi, Jen-Bin; Wu, Po-Feng; Lin, Hsien-Sheng; Lin, Ya-Ting; Lee, Hsuan-Wei; Kao, Chia-Tze; Liao, Wei-Hsiang; Young, San-Lin

2014-05-01

Crystalline zinc tin oxide (ZTO; zinc oxide with heavy tin doping of 33 at.%) nanowires were first synthesized using the electrodeposition and heat treatment method based on an anodic aluminum oxide (AAO) membrane, which has an average diameter of about 60 nm. According to the field emission scanning electron microscopy (FE-SEM) results, the synthesized ZTO nanowires are highly ordered and have high wire packing densities. The length of ZTO nanowires is about 4 μm, and the aspect ratio is around 67. ZTO nanowires with a Zn/(Zn + Sn) atomic ratio of 0.67 (approximately 2/3) were observed from an energy dispersive spectrometer (EDS). X-ray diffraction (XRD) and corresponding selected area electron diffraction (SAED) patterns demonstrated that the ZTO nanowire is hexagonal single-crystalline. The study of ultraviolet/visible/near-infrared (UV/Vis/NIR) absorption showed that the ZTO nanowire is a wide-band semiconductor with a band gap energy of 3.7 eV.

Synthesis and characterization of single-crystalline zinc tin oxide nanowires.

PubMed

Shi, Jen-Bin; Wu, Po-Feng; Lin, Hsien-Sheng; Lin, Ya-Ting; Lee, Hsuan-Wei; Kao, Chia-Tze; Liao, Wei-Hsiang; Young, San-Lin

2014-01-01

Crystalline zinc tin oxide (ZTO; zinc oxide with heavy tin doping of 33 at.%) nanowires were first synthesized using the electrodeposition and heat treatment method based on an anodic aluminum oxide (AAO) membrane, which has an average diameter of about 60 nm. According to the field emission scanning electron microscopy (FE-SEM) results, the synthesized ZTO nanowires are highly ordered and have high wire packing densities. The length of ZTO nanowires is about 4 μm, and the aspect ratio is around 67. ZTO nanowires with a Zn/(Zn + Sn) atomic ratio of 0.67 (approximately 2/3) were observed from an energy dispersive spectrometer (EDS). X-ray diffraction (XRD) and corresponding selected area electron diffraction (SAED) patterns demonstrated that the ZTO nanowire is hexagonal single-crystalline. The study of ultraviolet/visible/near-infrared (UV/Vis/NIR) absorption showed that the ZTO nanowire is a wide-band semiconductor with a band gap energy of 3.7 eV.

Tunable liquid optics: electrowetting-controlled liquid mirrors based on self-assembled Janus tiles.

PubMed

Bucaro, Michael A; Kolodner, Paul R; Taylor, J Ashley; Sidorenko, Alex; Aizenberg, Joanna; Krupenkin, Tom N

2009-04-09

In this paper, we describe a tunable, high-reflectivity optofluidic device based on self-assembly of anisotropically functionalized hexagonal micromirrors (Janus tiles) on the surface of an oil droplet to create a concave liquid mirror. The liquid mirror is deposited on a patterned transparent electrode that allows the focal length and axial position to be electrically controlled. The mirror is mechanically robust and retains its integrity even at high levels of vibrational excitation of the interface. The use of reflection instead of refraction overcomes the limited available refractive-index contrast between pairs of density-matched liquids, allowing stronger focusing than is possible for a liquid lens of the same geometry. This approach is compatible with optical instruments that could provide novel functionality-for example, a dynamic 3D projector, i.e., a light source which can scan an image onto a moving, nonplanar focal surface. Janus tiles with complex optical properties can be manufactured using our approach, thus potentially enabling a wide range of novel optical elements.

Tunable liquid optics: electrowetting-controlled liquid mirrors based on self-assembled Janus tiles

NASA Astrophysics Data System (ADS)

Krupenkin, Tom; Bucaro, Mike; Kolodner, Paul; Taylor, Ashley; Sidorenko, Alex; Aizenberg, Joanna

2009-03-01

In this work we describe a tunable, high-reflectivity optofluidic device based on self-assembly of anisotropically-functionalized hexagonal micromirrors (Janus tiles) on the surface of an oil droplet to create a concave liquid mirror. The liquid mirror is deposited on a patterned transparent electrode that allows the focal length and axial position to be electrically controlled. The mirror is mechanically robust and retains its integrity even at high levels of vibrational excitation of the interface. The use of reflection instead of refraction overcomes the limited available refractive-index contrast between pairs of density-matched liquids, allowing stronger focusing than is possible for a liquid lens of the same geometry. This approach is compatible with optical instruments that could provide novel functionality - for example, a dynamic 3D projector; i.e., a light source which can scan an image onto a moving, non-planar focal surface. Janus tiles with complex optical properties can be manufactured using our approach, thus potentially enabling a wide range of novel optical elements.

Square ice in graphene nanocapillaries.

PubMed

Algara-Siller, G; Lehtinen, O; Wang, F C; Nair, R R; Kaiser, U; Wu, H A; Geim, A K; Grigorieva, I V

2015-03-26

Bulk water exists in many forms, including liquid, vapour and numerous crystalline and amorphous phases of ice, with hexagonal ice being responsible for the fascinating variety of snowflakes. Much less noticeable but equally ubiquitous is water adsorbed at interfaces and confined in microscopic pores. Such low-dimensional water determines aspects of various phenomena in materials science, geology, biology, tribology and nanotechnology. Theory suggests many possible phases for adsorbed and confined water, but it has proved challenging to assess its crystal structure experimentally. Here we report high-resolution electron microscopy imaging of water locked between two graphene sheets, an archetypal example of hydrophobic confinement. The observations show that the nanoconfined water at room temperature forms 'square ice'--a phase having symmetry qualitatively different from the conventional tetrahedral geometry of hydrogen bonding between water molecules. Square ice has a high packing density with a lattice constant of 2.83 Å and can assemble in bilayer and trilayer crystallites. Molecular dynamics simulations indicate that square ice should be present inside hydrophobic nanochannels independently of their exact atomic nature.

Theoretical study of cathode surfaces and high-temperature superconductors

NASA Technical Reports Server (NTRS)

Mueller, Wolfgang

1995-01-01

Calculations are presented for the work functions of BaO on W, Os, Pt, and alloys of Re-W, Os-W, and Ir-W that are in excellent agreement with experiment. The observed emission enhancement for alloy relative to tungsten dispenser cathodes is attributed to properties of the substrate crystal structure and explained by the smaller depolarization of the surface dipole on hexagonal as compared to cubic substrates. For Ba and BaO on W(100), the geometry of the adsorbates has been determined by a comparison of inverse photoemission spectra with calculated densities of unoccupied states based on the fully relativistic embedded cluster approach. Results are also discussed for models of scandate cathodes and the electronic structure of oxygen on W(100) at room and elevated temperatures. A detailed comparison is made for the surface electronic structure of the high-temperature superconductor YBa2Cu3O7 as obtained with non-, quasi-, and fully relativistic cluster calculations.

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

Transition-metal dispersion on carbon-doped boron nitride nanostructures: Applications for high-capacity hydrogen storage

NASA Astrophysics Data System (ADS)

Chen, Ming; Zhao, Yu-Jun; Liao, Ji-Hai; Yang, Xiao-Bao

2012-07-01

Using density-functional theory calculations, we investigated the adsorption of transition-metal (TM) atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) on carbon doped hexagonal boron nitride (BN) sheet and the corresponding cage (B12N12). With carbon substitution of nitrogen, Sc, V, Cr, and Mn atoms were energetically favorable to be dispersed on the BN nanostructures without clustering or the formation of TM dimers, due to the strong binding between TM atoms and substrate, which contains the half-filled levels above the valence bands maximum. The carbon doped BN nanostructures with dispersed Sc could store up to five and six H2, respectively, with the average binding energy of 0.3 ˜ 0.4 eV, indicating the possibility of fabricating hydrogen storage media with high capacity. We also demonstrated that the geometrical effect is important for the hydrogen storage, leading to a modulation of the charge distributions of d levels, which dominates the binding between H2 and TM atoms.

Square ice in graphene nanocapillaries

NASA Astrophysics Data System (ADS)

Algara-Siller, G.; Lehtinen, O.; Wang, F. C.; Nair, R. R.; Kaiser, U.; Wu, H. A.; Geim, A. K.; Grigorieva, I. V.

2015-03-01

Bulk water exists in many forms, including liquid, vapour and numerous crystalline and amorphous phases of ice, with hexagonal ice being responsible for the fascinating variety of snowflakes. Much less noticeable but equally ubiquitous is water adsorbed at interfaces and confined in microscopic pores. Such low-dimensional water determines aspects of various phenomena in materials science, geology, biology, tribology and nanotechnology. Theory suggests many possible phases for adsorbed and confined water, but it has proved challenging to assess its crystal structure experimentally. Here we report high-resolution electron microscopy imaging of water locked between two graphene sheets, an archetypal example of hydrophobic confinement. The observations show that the nanoconfined water at room temperature forms `square ice'--a phase having symmetry qualitatively different from the conventional tetrahedral geometry of hydrogen bonding between water molecules. Square ice has a high packing density with a lattice constant of 2.83 Å and can assemble in bilayer and trilayer crystallites. Molecular dynamics simulations indicate that square ice should be present inside hydrophobic nanochannels independently of their exact atomic nature.

Formation of Nanostructures on the Nickel Metal Surface in Ionic Liquid under Anodizing

NASA Astrophysics Data System (ADS)

Lebedeva, O. K.; Root, N. V.; Kultin, D. Yu.; Kalmykov, K. B.; Kustov, L. M.

2018-05-01

The formation of nanostructures in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide on the surface of a nickel electrode during anodizing was studied. Hexagonal ordered surface nanostructures were found to form in a narrow range of current densities. The form of the potential transients of the nickel electrode corresponded to the morphology of the nickel surface obtained which was studied by electron microscopy. No other types of nanostructures were found under the electrosynthesis conditions under study.

Coalescence of 3-phenyl-propynenitrile on Cu(111) into interlocking pinwheel chains

NASA Astrophysics Data System (ADS)

Luo, Miaomiao; Lu, Wenhao; Kim, Daeho; Chu, Eric; Wyrick, Jon; Holzke, Connor; Salib, Daniel; Cohen, Kamelia D.; Cheng, Zhihai; Sun, Dezheng; Zhu, Yeming; Einstein, T. L.; Bartels, Ludwig

2011-10-01

3-phenyl-propynenitrile (PPN) adsorbs on Cu(111) in a hexagonal network of molecular trimers formed through intermolecular interaction of the cyano group of one molecule with the aromatic ring of its neighbor. Heptamers of trimers coalesce into interlocking pinwheel-shaped structures that, by percolating across islands of the original trimer coverage, create the appearance of gear chains. Density functional theory aids in identifying substrate stress associated with the chemisorption of PPN's acetylene group as the cause of this transition.

Rotating non-Boussinesq convection: oscillating hexagons

NASA Astrophysics Data System (ADS)

Moroz, Vadim; Riecke, Hermann; Pesch, Werner

2000-11-01

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

Terahertz and infrared spectroscopic evidence of phonon-paramagnon coupling in hexagonal piezomagnetic YMnO3

NASA Astrophysics Data System (ADS)

Kadlec, C.; Goian, V.; Rushchanskii, K. Z.; Kužel, P.; Ležaić, M.; Kohn, K.; Pisarev, R. V.; Kamba, S.

2011-11-01

Terahertz and far-infrared electric and magnetic responses of hexagonal piezomagnetic YMnO3 single crystals are investigated. Antiferromagnetic resonance is observed in the spectra of magnetic permeability μa [H(ω) oriented within the hexagonal plane] below the Néel temperature TN. This excitation softens from 41 to 32 cm-1 upon heating and finally disappears above TN. An additional weak and heavily-damped excitation is seen in the spectra of complex dielectric permittivity ɛc within the same frequency range. This excitation contributes to the dielectric spectra in both antiferromagnetic and paramagnetic phases. Its oscillator strength significantly increases upon heating toward room temperature, thus providing evidence of piezomagnetic or higher-order couplings to polar phonons. Other heavily-damped dielectric excitations are detected near 100 cm-1 in the paramagnetic phase in both ɛc and ɛa spectra, and they exhibit similar temperature behavior. These excitations appearing in the frequency range of magnon branches well below polar phonons could remind electromagnons, however their temperature dependence is quite different. We have used density functional theory for calculating phonon dispersion branches in the whole Brillouin zone. A detailed analysis of these results and of previously published magnon dispersion branches brought us to the conclusion that the observed absorption bands stem from phonon-phonon and phonon-paramagnon differential absorption processes. The latter is enabled by strong short-range in-plane spin correlations in the paramagnetic phase.

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Measurement area and repeatability of semiautomated assessment of corneal endothelium in the Topcon specular microscope SP-2000P and IMAGEnet system.

PubMed

Ding, Xiaohu; Huang, Qunxiao; Zheng, Yingfeng; Jiang, Yuzhen; Huang, Shengsong; He, Mingguang

2012-10-01

To investigate the repeatability of the semiautomatic assessment of corneal endothelial cells and its association with the measurement area in the Topcon SP-2000P microscope and IMAGEnet system. Specular microscopic images of 86 healthy subjects were captured and analyzed using the Topcon SP-2000P microscope and IMAGEnet system. The same images were analyzed twice, on separate days, by the same examiner using the built-in measurement tool of the IMAGEnet system. The measurement areas were defined with a frame mounted on a computer screen. Four different-sized measurement areas were chosen for the semiautomatic measurements: box A (5.4 × 13.9 cm(2)), box B (4 × 10 cm(2)), box C (4 × 7 cm(2)), and box D (2 × 5 cm(2)). Average cell size (ACS), endothelial cell density (ECD), coefficient of variance, and hexagonality were measured. Repeatability was assessed based on the limit of agreement (LOA). The means of ACS, ECD, and hexagonality were not statistically different across 4 measurement areas (analysis of variance, P > 0.05). The mean differences (bias) were modest for ACS (range, -1.9∼3.9 μm(2)), ECD (range, -27.2∼14.6 cells per square millimeter), coefficient of variance (range, -0.14∼1.00), and hexagonality (range, -1.3%∼6.8%). Limits of agreement (mean difference ± 1.96× SD) were greater in the measurements with smaller areas: limit of agreement values for ECD were 14.6 ± 99.6, -3.8 ± 101.1, -27.2 ± 179, and -15.8 ± 488 cells per square millimeter for boxes A, B, C, and D, respectively. Similar trends were found in the repeatability of ACS and hexagonality. Repeatability is improved when larger measurement areas are chosen.

Cerium-doped -Ni(OH)2 hexagon nanosheets: an effective photocatalyst for degradation of the emerging water pollutant naproxen.

PubMed

Regmi, Chhabilal; Maya-Flores, Etel; Lee, Soo Wohn; Rodríguez-González, Vicente

2018-06-21

Nickel hydroxide β-Ni(OH)2 hexagonal nanosheets were synthetized via a hydrothermal exfoliation process. The practical microwave assisted hydrothermal method facilitated obtain layered nickel 3D nanoplates with cerium functionalization in 5h. The as-produced nanostructures were characterized by XRD, XPS, FESEM, FT-IR, PL, UV-vis, and BET techniques. The hydroxilated structures are nano-thick hexagonal plates having sides with 28 nm in length and 5 nm of average thickness. UV and PL irradiation was used to study the photoactive properties in the degradation of a pharmaceutical emerging pollutant, naproxen. UV-vis spectroscopy and high-performance liquid chromatography (HPLC) monitoring indicated that the Ni(OH)2-Ce nanostructures are an effective photocatalyst for naproxen degradation including 40 % of mineralization of this highly recalcitrant drug. The photocatalyst showed stability for two consecutive cycles, preserving its photoactive and structural characteristics. Ce3+ doped nanoplates and surface functionalized Ce4+ act as charge separators and scavenging agents for the enhanced photodegradation of naproxen. © 2018 IOP Publishing Ltd.

Light scattering and random lasing in aqueous suspensions of hexagonal boron nitride nanoflakes

NASA Astrophysics Data System (ADS)

O'Brien, S. A.; Harvey, A.; Griffin, A.; Donnelly, T.; Mulcahy, D.; Coleman, J. N.; Donegan, J. F.; McCloskey, D.

2017-11-01

Liquid phase exfoliation allows large scale production of 2D materials in solution. The particles are highly anisotropic and strongly scatter light. While spherical particles can be accurately and precisely described by a single parameter—the radius, 2D nanoflakes, however, cannot be so easily described. We investigate light scattering in aqueous solutions of 2D hexagonal boron nitride nanoflakes in the single and multiple scattering regimes. In the single scattering regime, the anisotropic 2D materials show a much stronger depolarization of light when compared to spherical particles of similar size. In the multiple scattering regime, the scattering as a function of optical path for hexagonal boron nitride nanoflakes of a given lateral length was found to be qualitatively equivalent to scattering from spheres with the same diameter. We also report the presence of random lasing in high concentration suspensions of aqueous h-BN mixed with Rhodamine B dye. The h-BN works as a scattering agent and Rhodamine B as a gain medium for the process. We observed random lasing at 587 nm with a threshold energy of 0.8 mJ.

Light scattering and random lasing in aqueous suspensions of hexagonal boron nitride nanoflakes.

PubMed

O'Brien, S A; Harvey, A; Griffin, A; Donnelly, T; Mulcahy, D; Coleman, J N; Donegan, J F; McCloskey, D

2017-11-24

Liquid phase exfoliation allows large scale production of 2D materials in solution. The particles are highly anisotropic and strongly scatter light. While spherical particles can be accurately and precisely described by a single parameter-the radius, 2D nanoflakes, however, cannot be so easily described. We investigate light scattering in aqueous solutions of 2D hexagonal boron nitride nanoflakes in the single and multiple scattering regimes. In the single scattering regime, the anisotropic 2D materials show a much stronger depolarization of light when compared to spherical particles of similar size. In the multiple scattering regime, the scattering as a function of optical path for hexagonal boron nitride nanoflakes of a given lateral length was found to be qualitatively equivalent to scattering from spheres with the same diameter. We also report the presence of random lasing in high concentration suspensions of aqueous h-BN mixed with Rhodamine B dye. The h-BN works as a scattering agent and Rhodamine B as a gain medium for the process. We observed random lasing at 587 nm with a threshold energy of 0.8 mJ.

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

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.

Modeling Neutral Densities Downstream of a Gridded Ion Thruster

NASA Technical Reports Server (NTRS)

Soulas, George C.

2010-01-01

The details of a model for determining the neutral density downstream of a gridded ion thruster are presented. An investigation of the possible sources of neutrals emanating from and surrounding a NEXT ion thruster determined that the most significant contributors to the downstream neutral density include discharge chamber neutrals escaping through the perforated grids, neutrals escaping from the neutralizer, and vacuum facility background neutrals. For the neutral flux through the grids, near- and far-field equations are presented for rigorously determining the neutral density downstream of a cylindrical aperture. These equations are integrated into a spherically-domed convex grid geometry with a hexagonal array of apertures for determining neutral densities downstream of the ion thruster grids. The neutrals escaping from an off-center neutralizer are also modeled assuming diffuse neutral emission from the neutralizer keeper orifice. Finally, the effect of the surrounding vacuum facility neutrals is included and assumed to be constant. The model is used to predict the neutral density downstream of a NEXT ion thruster with and without neutralizer flow and a vacuum facility background pressure. The impacts of past simplifying assumptions for predicting downstream neutral densities are also examined for a NEXT ion thruster.

Flattened-Top Domical Water Drops Formed through Self-Organization of Hydrophobin Membranes: A Structural and Mechanistic Study Using Atomic Force Microscopy.

PubMed

Yamasaki, Ryota; Takatsuji, Yoshiyuki; Asakawa, Hitoshi; Fukuma, Takeshi; Haruyama, Tetsuya

2016-01-26

The Trichoderma reesei hydrophobin, HFBI, is a unique structural protein. This protein forms membranes by self-organization at air/water or water/solid interfaces. When HFBI forms a membrane at an air/water interface, the top of the water droplet is flattened. The mechanism underlying this phenomenon has not been explored. In this study, this unique phenomenon has been investigated. Self-organized HFBI membranes form a hexagonal structured membrane on the surface of water droplets; the structure was confirmed by atomic force microscopy (AFM) measurement. Assembled hexagons can form a planar sheet or a tube. Self-organized HFBI membranes on water droplets form a sheet with an array of hexagonal structures or a honeycomb structure. This membrane, with its arrayed hexagonal structures, has very high buckling strength. We hypothesized that the high buckling strength is the reason that water droplets containing HFBI form flattened domes. To test this hypothesis, the strength of the self-organized HFBI membranes was analyzed using AFM. The buckling strength of HFBI membranes was measured to be 66.9 mN/m. In contrast, the surface tension of water droplets containing dissolved HFBI is 42 mN/m. Thus, the buckling strength of a self-organized HFBI membrane is higher than the surface tension of water containing dissolved HFBI. This mechanistic study clarifies why the water droplets formed by self-organized HFBI membranes have a flattened top.

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.

Super low threshold plasmonic WGM lasing from an individual ZnO hexagonal microrod on an Au substrate for plasmon lasers.

PubMed

Dong, H M; Yang, Y H; Yang, G W

2015-03-05

We demonstrate an individual ZnO hexagonal microrod on the surface of an Au substrate which can become new sources for manufacturing miniature ZnO plasmon lasers by surface plasmon polariton coupling to whispering-gallery modes (WGMs). We also demonstrate that the rough surface of Au substrates can acquire a more satisfied enhancement of ZnO emission if the surface geometry of Au substrates is appropriate. Furthermore, we achieve high Q factor and super low threshold plasmonic WGM lasing from an individual ZnO hexagonal microrod on the surface of the Au substrate, in which Q factor can reach 5790 and threshold is 0.45 KW/cm(2) which is the lowest value reported to date for ZnO nanostructures lasing, at least 10 times smaller than that of ZnO at the nanometer. Electron transfer mechanisms are proposed to understand the physical origin of quenching and enhancement of ZnO emission on the surface of Au substrates. These investigations show that this novel coupling mode holds a great potential of ZnO hexagonal micro- and nanorods for data storage, bio-sensing, optical communications as well as all-optic integrated circuits.

High-pressure x-ray diffraction study of YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}: Pressure-induced amorphization in GdBO{sub 3}

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

Wang, Pei; Xu, Chao; Ren, Xiangting

2014-01-28

Angle-dispersive synchrotron X-ray diffraction measurements were performed on vaterite-type YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}, respectively, up to 41 GPa at room temperature using a diamond-anvil cell. Pressure-induced amorphization was observed in hexagonal GdBO{sub 3} with a significant compression along the c-axis. Compared to the ions of the distorted GdBO{sub 3} phase, its anions may lose their long-range order prior to the cations at high pressures. Based on the experimental pressure-volume data, the obtained bulk moduli of YBO{sub 3}/Eu{sup 3+} and GdBO{sub 3} are 329 and 321 GPa, respectively, which are more than 90% larger than that of EuBO{sub 3}more » (167 GPa) and are presumably attributed to Gd{sup 3+} and Y{sup 3+} with a high density of d valence electrons.« less

A 20-Channel Receive-Only Mouse Array Coil for a 3T Clinical MRI System

PubMed Central

Keil, Boris; Wiggins, Graham C.; Triantafyllou, Christina; Wald, Lawrence L.; Meise, Florian M.; Schreiber, Laura M.; Klose, Klaus J.; Heverhagen, Johannes T.

2010-01-01

A 20-channel phased-array coil for Magnetic Resonance Imaging (MRI) of mice has been designed, constructed and validated with bench measurements and high resolution accelerated imaging. The technical challenges of designing a small, high density array have been overcome using individual small-diameter coil elements arranged on a cylinder in a hexagonal overlapping design with adjacent low impedance preamplifiers to further decouple the array elements. Signal-to-noise ratio (SNR) and noise amplification in accelerated imaging were simulated and quantitatively evaluated in phantoms and in vivo mouse images. Comparison between the 20-channel mouse array and a length-matched quadrature driven small animal birdcage coil showed an SNR increase at the periphery and in the center of the phantom of 3-fold and 1.3-fold, respectively. Comparison to a shorter but SNR-optimized birdcage coil (aspect ratio 1:1 and only half mouse coverage) showed an SNR gain of 2-fold at the edge of the phantom and similar SNR in the center. G-factor measurements indicate that the coil is well suited to acquire highly accelerated images. PMID:21433066

Interface-designed Membranes with Shape-controlled Patterns for High-performance Polymer Electrolyte Membrane Fuel Cells

NASA Astrophysics Data System (ADS)

Jeon, Yukwon; Kim, Dong Jun; Koh, Jong Kwan; Ji, Yunseong; Kim, Jong Hak; Shul, Yong-Gun

2015-11-01

Polymer electrolyte membrane fuel cell is a promising zero-emission power generator for stationary/automotive applications. However, key issues, such as performance and costs, are still remained for an economical commercialization. Here, we fabricated a high-performance membrane electrode assembly (MEA) using an interfacial design based on well-arrayed micro-patterned membranes including circles, squares and hexagons with different sizes, which are produced by a facile elastomeric mold method. The best MEA performance is achieved using patterned Nafion membrane with a circle 2 μm in size, which exhibited a very high power density of 1906 mW/cm2 at 75 °C and Pt loading of 0.4 mg/cm2 with 73% improvement compared to the commercial membrane. The improved performance are attributed to the decreased MEA resistances and increased surface area for higher Pt utilization of over 80%. From these enhanced properties, it is possible to operate at lower Pt loading of 0.2 mg/cm2 with an outstanding performance of 1555 mW/cm2 and even at air/low humidity operations.

Saturn's north polar cyclone and hexagon at depth revealed by Cassini/VIMS

NASA Astrophysics Data System (ADS)

Baines, Kevin H.; Momary, Thomas W.; Fletcher, Leigh N.; Showman, Adam P.; Roos-Serote, Maarten; Brown, Robert H.; Buratti, Bonnie J.; Clark, Roger N.; Nicholson, Philip D.

2009-12-01

A high-speed cyclonic vortex centered on the north pole of Saturn has been revealed by the visual-infrared mapping spectrometer (VIMS) onboard the Cassini-Huygens Orbiter, thus showing that the tropospheres of both poles of Saturn are occupied by cyclonic vortices with winds exceeding 135 m/s. High-spatial-resolution (~200 km per pixel) images acquired predominantly under night-time conditions during Saturn's polar winter - using a thermal wavelength of 5.1 μm to obtain time-lapsed imagery of discrete, deep-seated (>2.1-bar) cloud features viewed in silhouette against Saturn's internally generated thermal glow - show a classic cyclonic structure, with prograde winds exceeding 135 m/s at its maximum near 88.3° (planetocentric) latitude, and decreasing to <30 m/s at 89.7° near the vortex center and<20 m/s at 80.5°. High-speed winds, exceeding 125 m/s, were also measured for cloud features at depth near 76° (planetocentric) latitude within the polar hexagon consistent with the idea that the hexagon itself, which remains nearly stationary, is a westward (retrograde) propagating Rossby wave - as proposed by Allison (1990, Science 247, 1061-1063) - with a maximum wave speed near 2-bars pressure of ~125 m/s. Winds are ~25 m/s stronger than observed by Voyager, suggesting temporal variability. Images acquired of one side of the hexagon in dawn conditions as the polar winter wanes shows the hexagon is still visible in reflected sunlight nearly 28 years since its discovery, that a similar 3-lane structure is observed in reflected and thermal light, and that the cloudtops may be typically lower in the hexagon than in nearby discrete cloud features outside of it. Clouds are well-correlated in visible and 5.1 μm images, indicating little windshear above the ~2-bar level. The polar cyclone is similar in size and shape to its counterpart at the south pole; a primary difference is the presence of a small (<600 km in diameter) nearly pole-centered cloud, perhaps indicative of localized upwelling. Many dozens of discrete, circular cloud features dot the polar region, with typical diameters of 300-700 km. Equatorward of 87.8°N, their compact nature in the high-wind polar environment suggests that vertical shear in horizontal winds may be modest on 1000 km scales. These circular clouds may be anticyclonic vortices produced by baroclinic instabilities, barotropic instabilities, moist convection or other processes. The existence of cyclones at both poles of Saturn indicates that cyclonic circulation may be an important dynamical style in planets with significant atmospheres.

Saturn's north polar cyclone and hexagon at depth revealed by Cassini/VIMS

USGS Publications Warehouse

Baines, K.H.; Momary, T.W.; Fletcher, L.N.; Showman, A.P.; Roos-Serote, M.; Brown, R.H.; Buratti, B.J.; Clark, R.N.; Nicholson, P.D.

2009-01-01

A high-speed cyclonic vortex centered on the north pole of Saturn has been revealed by the visual-infrared mapping spectrometer (VIMS) onboard the Cassini-Huygens Orbiter, thus showing that the tropospheres of both poles of Saturn are occupied by cyclonic vortices with winds exceeding 135 m/s. High-spatial-resolution (~200 km per pixel) images acquired predominantly under night-time conditions during Saturn's polar winter-using a thermal wavelength of 5.1 ??m to obtain time-lapsed imagery of discrete, deep-seated (>2.1-bar) cloud features viewed in silhouette against Saturn's internally generated thermal glow-show a classic cyclonic structure, with prograde winds exceeding 135 m/s at its maximum near 88.3?? (planetocentric) latitude, and decreasing to <30 m/s at 89.7?? near the vortex center and<20 m/s at 80.5??. High-speed winds, exceeding 125 m/s, were also measured for cloud features at depth near 76?? (planetocentric) latitude within the polar hexagon consistent with the idea that the hexagon itself, which remains nearly stationary, is a westward (retrograde) propagating Rossby wave - as proposed by Allison (1990, Science 247, 1061-1063) - with a maximum wave speed near 2-bars pressure of ~125 m/s. Winds are ~25 m/s stronger than observed by Voyager, suggesting temporal variability. Images acquired of one side of the hexagon in dawn conditions as the polar winter wanes shows the hexagon is still visible in reflected sunlight nearly 28 years since its discovery, that a similar 3-lane structure is observed in reflected and thermal light, and that the cloudtops may be typically lower in the hexagon than in nearby discrete cloud features outside of it. Clouds are well-correlated in visible and 5.1 ??m images, indicating little windshear above the ~2-bar level. The polar cyclone is similar in size and shape to its counterpart at the south pole; a primary difference is the presence of a small (<600 km in diameter) nearly pole-centered cloud, perhaps indicative of localized upwelling. Many dozens of discrete, circular cloud features dot the polar region, with typical diameters of 300-700 km. Equatorward of 87.8??N, their compact nature in the high-wind polar environment suggests that vertical shear in horizontal winds may be modest on 1000 km scales. These circular clouds may be anticyclonic vortices produced by baroclinic instabilities, barotropic instabilities, moist convection or other processes. The existence of cyclones at both poles of Saturn indicates that cyclonic circulation may be an important dynamical style in planets with significant atmospheres. ?? 2009 Elsevier Ltd. All rights reserved.

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

High-entropy alloys in hexagonal close-packed structure

DOE PAGES

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

2015-08-28

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

Prototyping hexagonal light concentrators using high-reflectance specular films for the Large-Sized Telescopes of the Cherenkov Telescope Array

NASA Astrophysics Data System (ADS)

Okumura, A.; Dang, T. V.; Ono, S.; Tanaka, S.; Hayashida, M.; Hinton, J.; Katagiri, H.; Noda, K.; Teshima, M.; Yamamoto, T.; Yoshida, T.

2017-12-01

We have developed a prototype hexagonal light concentrator for the Large-Sized Telescopes of the Cherenkov Telescope Array. To maximize the photodetection efficiency of the focal-plane camera pixels for atmospheric Cherenkov photons and to lower the energy threshold, a specular film with a very high reflectance of 92-99% has been developed to cover the inner surfaces of the light concentrators. The prototype has a relative anode sensitivity (which can be roughly regarded as collection efficiency) of about 95 to 105% at the most important angles of incidence. The design, simulation, production procedure, and performance measurements of the light-concentrator prototype are reported.

Millimeter wave complementary metal-oxide-semiconductor on-chip hexagonal nano-ferrite circulator

NASA Astrophysics Data System (ADS)

Chao, Liu; Oukacha, Hassan; Fu, Enjin; Koomson, Valencia Joyner; Afsar, Mohammed N.

2015-05-01

Hexagonal ferrites such as M-type BaFe12O19 and SrFe12O19 have strong uniaxial anisotropic magnetic field and remanent magnetism. The nano-sized ferrite powder exhibits high compatibility and processability in composite material. New magnetic devices using the M-type ferrite materials can work in the tens of GHz frequency range from microwave to millimeter wave without the application of strong external magnetic field. The micro- and nano-sized hexagonal ferrite can be conveniently utilized to fabricate magnetic components integrated in CMOS integrated circuits as thin as several micrometers. The micro-fabrication method of such nano ferrite device is presented in this paper. A circulator working at 60 GHz is designed and integrated into the commercial CMOS process. The circulator exhibits distinct circulation properties in the frequency range from 56 GHz to 58 GHz.

Hexagonal pencil-like CdS nanorods: Facile synthesis and enhanced visible light photocatalytic performance

NASA Astrophysics Data System (ADS)

An, Liang; Wang, Guanghui; Zhao, Lei; Zhou, Yong; Gao, Fang; Cheng, Yang

2015-07-01

In the present study, hexagonal pencil-like CdS nanorods have been successfully synthesized through a typical facile and economical one-step hydrothermal method without using any surfactant or template. The product was characterized by X-ray powder diffraction (XRD), field-emission scanning electron microscopy (FE-SEM) and energy dispersive analysis of X-ray (EDX). The results revealed that the prepared CdS photocatalyst consisted of a large quantity of straight and smooth solid hexagonal nanorods and a few nanoparticles. The photocatalytic activities of CdS nanorods and commercial CdS powders were investigated by the photodegradation of Orange II (OII) in aqueous solution under visible light, and the CdS nanorods presented the highest photocatalytic activity. Its photocatalytic efficiency enhancement was attributed to the improved transmission of photogenerated electron-hole pairs in the CdS nanostructures. The present findings may provide a facile approach to synthesize high efficient CdS photocatalysts.

Analysis of mechanical behavior of implant-supported prostheses in the anterior maxilla: analysis by speckle pattern interferometry

NASA Astrophysics Data System (ADS)

Corrêa, Cássia B.; Ramos, Nuno V.; Monteiro, Jaime; Vaz, Luis G.; Vaz, Mario A. P.

2012-10-01

The use of implants to rehabilitation of total edentulous, partial edentulous or single tooth is increasing, it is due to the high rate of success that this type of treatment present. The objective of this study was to analyze the mechanical behavior of different positions of two dental implants in a rehabilitation of 4 teeth in the region of maxilla anterior. The groups studied were divided according the positioning of the implants. The Group 1: Internal Hexagonal implant in position of lateral incisors and pontic in region of central incisors; Group 2: Internal Hexagonal implant in position of central incisors and cantilever of the lateral incisors and Group3 - : Internal Hexagonal implants alternate with suspended elements. The Electronic Speckle Pattern Interferometry (ESPI) technique was selected for the mechanical evaluation of the 3 groups performance. The results are shown in interferometric phase maps representing the displacement field of the prosthetic structure.

Main types of optical beams giving predominant contributions to the light backscatter for the irregular hexagonal columns

NASA Astrophysics Data System (ADS)

Shishko, Victor A.; Konoshonkin, Alexander V.; Kustova, Natalia V.; Borovoi, Anatoli G.

2017-11-01

This work presents the estimation of contribution of the main types of optical beams to the light backscatter for randomly oriented hexagonal ice column, the right dihedral angle of which was distorted within the range of 0° (regular particle) to 10°. Calculations were obtained within the physical optics approximation. The wavelength was 532 nm and the refractive index was 1.3116. The results showed that the total contribution of the main types of optical beams to the total backscattering cross section reach the value of 85% at small distortion angle of the hexagonal column and at substantial distortion angle the total contribution of the main types of optical beams decrease up to 55% of the total backscattering cross section. The obtained conclusions can significantly reduce the calculation time in the case when there is no need for high accuracy of the calculation.

Noise in Graphene Superlattices Grown on Hexagonal Boron Nitride.

PubMed

Li, Xuefei; Lu, Xiaobo; Li, Tiaoyang; Yang, Wei; Fang, Jianming; Zhang, Guangyu; Wu, Yanqing

2015-11-24

Existing in almost all electronic systems, the current noise spectral density, originated from the fluctuation of current, is by nature far more sensitive than the mean value of current, the most common characteristic parameter in electronic devices. Existing models on its origin of either carrier number or mobility are adopted in practically all electronic devices. For the past few decades, there has been no experimental evidence for direct association between 1/f noise and any other kinetic phenomena in solid state devices. Here, in the study of a van der Waals heterostructure of graphene on hexagonal BN superlattice, satellite Dirac points have been characterized through 1/f noise spectral density with pronounced local minima and asymmetric magnitude associated with its unique energy dispersion spectrum, which can only be revealed by scanning tunneling microscopy and low temperature magneto-transport measurement. More importantly, these features even emerge in the noise spectra of devices showing no minima in electric current, and are robust at all temperatures down to 4.3 K. In addition, graphene on h-BN exhibits a record low noise level of 1.6 × 10(-9) μm(2) Hz(-1) at 10 Hz, more than 1 order of magnitude lower than previous results for graphene on SiO2. Such an epitaxial van der Waals material system not only enables an unprecedented characterization of fundamentals in solids by 1/f noise, but its superior interface also provides a key and feasible solution for further improvement of the noise level for graphene devices.

van der Waals Heterostructures with High Accuracy Rotational Alignment.

PubMed

Kim, Kyounghwan; Yankowitz, Matthew; Fallahazad, Babak; Kang, Sangwoo; Movva, Hema C P; Huang, Shengqiang; Larentis, Stefano; Corbet, Chris M; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K; LeRoy, Brian J; Tutuc, Emanuel

2016-03-09

We describe the realization of van der Waals (vdW) heterostructures with accurate rotational alignment of individual layer crystal axes. We illustrate the approach by demonstrating a Bernal-stacked bilayer graphene formed using successive transfers of monolayer graphene flakes. The Raman spectra of this artificial bilayer graphene possess a wide 2D band, which is best fit by four Lorentzians, consistent with Bernal stacking. Scanning tunneling microscopy reveals no moiré pattern on the artificial bilayer graphene, and tunneling spectroscopy as a function of gate voltage reveals a constant density of states, also in agreement with Bernal stacking. In addition, electron transport probed in dual-gated samples reveals a band gap opening as a function of transverse electric field. To illustrate the applicability of this technique to realize vdW heterostructuctures in which the functionality is critically dependent on rotational alignment, we demonstrate resonant tunneling double bilayer graphene heterostructures separated by hexagonal boron-nitride dielectric.

Self-Ordered Nanoporous Alumina Templates Formed by Anodization of Aluminum in Oxalic Acid

NASA Astrophysics Data System (ADS)

Vida-Simiti, Ioan; Nemes, Dorel; Jumate, Nicolaie; Thalmaier, Gyorgy; Sechel, Niculina

2012-10-01

Anodic aluminum oxide (AAO) membranes with highly ordered nanopores serve as ideal templates for the formation of various nanostructured materials. The procedure of the template preparation is based on a two-step self-organized anodization of aluminum. In the current study, AAO templates were fabricated in 0.3 M oxalic acid under the anodizing potential range of 30-60 V at an electrolyte temperature of ~5°C. The AAO templates were analyzed using scanning electron microscopy, x-ray diffraction, Fourier-transform infrared spectroscopy, and differential thermal analysis. The as obtained layers are amorphous; the mean pore size is between 40 nm and 75 nm and increases with the increase of the anodization potential. Well-defined pores across the whole aluminum template, a pore density of ~1010 pores/cm2, and a tendency to form a porous structure with hexagonal symmetry were observed.

Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).

PubMed

Ouyang, Runhai; Yan, Jiawei; Jensen, Palle S; Ascic, Erhad; Gan, Shiyu; Tanner, David; Mao, Bingwei; Niu, Li; Zhang, Jingdong; Tang, Chunguang; Hush, Noel S; Reimers, Jeffrey R; Ulstrup, Jens

2015-04-07

In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self-assembled monolayer (SAM) of racemic 2-butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as two RSAuSR adatom-bound motifs plus two RS species bound directly to face-centered-cubic and hexagonally close-packed sites. This is the first time that these competing head-group arrangements have been observed in the same ordered SAM. Such unusual packing is favored as it facilitates SAMs with anomalously high coverage (30%), much larger than that for enantiomerically resolved 2-butanethiol or secondary-branched butanethiol (25%) and near that for linear-chain 1-butanethiol (33%). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Energy absorption ability of buckyball C720 at low impact speed: a numerical study based on molecular dynamics

PubMed Central

2013-01-01

The dynamic impact response of giant buckyball C720 is investigated by using molecular dynamics simulations. The non-recoverable deformation of C720 makes it an ideal candidate for high-performance energy absorption. Firstly, mechanical behaviors under dynamic impact and low-speed crushing are simulated and modeled, which clarifies the buckling-related energy absorption mechanism. One-dimensional C720 arrays (both vertical and horizontal alignments) are studied at various impact speeds, which show that the energy absorption ability is dominated by the impact energy per buckyball and less sensitive to the number and arrangement direction of buckyballs. Three-dimensional stacking of buckyballs in simple cubic, body-centered cubic, hexagonal, and face-centered cubic forms are investigated. Stacking form with higher occupation density yields higher energy absorption. The present study may shed lights on employing C720 assembly as an advanced energy absorption system against low-speed impacts. PMID:23360618

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.

Silicon crystallization in nanodot arrays organized by block copolymer lithography

NASA Astrophysics Data System (ADS)

Perego, Michele; Andreozzi, Andrea; Seguini, Gabriele; Schamm-Chardon, Sylvie; Castro, Celia; BenAssayag, Gerard

2014-12-01

Asymmetric polystyrene- b-polymethylmethacrylate (PS- b-PMMA) block copolymers are used to fabricate nanoporous PS templates with different pore diameter depending on the specific substrate neutralization protocol. The resulting polymeric templates are used as masks for the subsequent deposition of a thin ( h = 5 nm) amorphous Si layer by electron beam evaporation. After removal of the polymeric film and of the silicon excess, well-defined hexagonally packed amorphous Si nanodots are formed on the substrate. Their average diameter ( d < 20 nm), density (1.2 × 1011 cm-2), and lateral distribution closely mimic the original nanoporous template. Upon capping with SiO2 and high temperature annealing (1050 °C, N2), each amorphous Si nanodot rearranges in agglomerates of Si nanocrystals ( d < 4 nm). The average diameter and shape of these Si nanocrystals strongly depend on the size of the initial Si nanodot.

Bottom-up construction of a superstructure in a porous uranium-organic crystal

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

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation ofmore » colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.« less

Evolution of thermo-physical properties and annealing of fast neutron irradiated boron carbide

NASA Astrophysics Data System (ADS)

Gosset, Dominique; Kryger, Bernard; Bonal, Jean-Pierre; Verdeau, Caroline; Froment, Karine

2018-03-01

Boron carbide is widely used as a neutron absorber in most nuclear reactors, in particular in fast neutron ones. The irradiation leads to a large helium production (up to 1022/cm3) together with a strong decrease of the thermal conductivity. In this paper, we have performed thermal diffusivity measurements and X-ray diffraction analyses on boron carbide samples coming from control rods of the French Phenix LMFBR reactor. The burnups range from 1021 to 8.1021/cm3. We first confirm the strong decrease of the thermal conductivity at the low burnup, together with high microstructural modifications: swelling, large micro-strains, high defects density, and disordered-like material conductivity. We observe the microstructural parameters are highly anisotropic, with high micro-strains and flattened coherent diffracting domains along the (00l) direction of the hexagonal structure. Performing heat treatments up to high temperature (2200 °C) allows us to observe the material thermal conductivity and microstructure restoration. It then appears the thermal conductivity healing is correlated to the micro-strain relaxation. We then assume the defects responsible for most of the damage are the helium bubbles and the associated stress fields.

Supercurrent and multiple Andreev reflections in micrometer-long ballistic graphene Josephson junctions.

PubMed

Zhu, Mengjian; Ben Shalom, Moshe; Mishchsenko, Artem; Fal'ko, Vladimir; Novoselov, Kostya; Geim, Andre

2018-02-08

Ballistic Josephson junctions are predicted to support a number of exotic physics processess, providing an ideal system to inject the supercurrent in the quantum Hall regime. Herein, we demonstrate electrical transport measurements on ballistic superconductor-graphene-superconductor junctions by contacting graphene to niobium with a junction length up to 1.5 μm. Hexagonal boron nitride encapsulation and one-dimensional edge contacts guarantee high-quality graphene Josephson junctions with a mean free path of several micrometers and record-low contact resistance. Transports in normal states including the observation of Fabry-Pérot oscillations and Sharvin resistance conclusively witness the ballistic propagation in the junctions. The critical current density J C is over one order of magnitude larger than that of the previously reported junctions. Away from the charge neutrality point, the I C R N product (I C is the critical current and R N the normal state resistance of junction) is nearly a constant, independent of carrier density n, which agrees well with the theory for ballistic Josephson junctions. Multiple Andreev reflections up to the third order are observed for the first time by measuring the differential resistance in the micrometer-long ballistic graphene Josephson junctions.

The leap-frog effect of ring currents in benzene.

PubMed

Ligabue, Andrea; Soncini, Alessandro; Lazzeretti, Paolo

2002-03-06

Symmetry arguments show that the ring-current model proposed by Pauling, Lonsdale, and London to explain the enhanced diamagnetism of benzene is flawed by an intrinsic drawback. The minimal basis set of six atomic 2p orbitals taken into account to develop such a model is inherently insufficient to predict a paramagnetic contribution to the perpendicular component of magnetic susceptibility in planar ring systems such as benzene. Analogous considerations can be made for the hypothetical H(6) cyclic molecule. A model allowing for extended basis sets is necessary to rationalize the magnetism of aromatics. According to high-quality coupled Hartree-Fock calculations, the trajectories of the current density vector field induced by a magnetic field perpendicular to the skeletal plane of benzene in the pi electrons are noticeably different from those typical of a Larmor diamagnetic circulation, in that (i) significant deformation of the orbits from circular to hexagonal symmetry occurs, which is responsible for a paramagnetic contribution of pi electrons to the out-of-plane component of susceptibility, and (ii) a sizable component of the pi current density vector parallel to the inducing field is predicted. This causes a waving motion of pi electrons; streamlines are characterized by a "leap-frog effect".

Fine Structure and Host-Virus Relationship of a Marine Bacterium and Its Bacteriophage

PubMed Central

Valentine, Artrice F.; Chapman, George B.

1966-01-01

Valentine, Artrice F. (Georgetown University, Washington, D.C.), and George B. Chapman. Fine structure and host-virus relationship of a marine bacterium and its bacteriophage. J. Bacteriol. 92:1535–1554. 1966.—The fine structure of a gram-negative marine bacterium, Cytophaga marinoflava sp. n., has been revealed by ultrathin sectioning and electron microscopy. Stages in the morphogenesis of the bacterial virus NCMB 385, which has been shown to be highly specific for this organism, were also demonstrated in bacterial cells fixed according to the Kellenberger technique. The bacterium possessed a cell wall, cytoplasmic membrane, and nuclear and cytoplasmic regions typical of bacterial cells. Both the cell wall and the cytoplasmic membrane showed a tripartite structure, i.e., each was composed of two dense layers separated by a low-density zone. Intracytoplasmic membrane systems were also observed, especially in dividing cells and in cells in which new viruses were being formed. As many as 18 hexagonally shaped, empty phage heads (membranes only) were observed in untreated, infected bacterial cells. Phage heads, intermediate in density to empty heads and fully condensed ones, possibly representing stages in the morphological development of the virus, were also seen. Images PMID:5924277

High-resolution confocal Raman microscopy using pixel reassignment.

PubMed

Roider, Clemens; Ritsch-Marte, Monika; Jesacher, Alexander

2016-08-15

We present a practical modification of fiber-coupled confocal Raman scanning microscopes that is able to provide high confocal resolution in conjunction with high light collection efficiency. For this purpose, the single detection fiber is replaced by a hexagonal lenslet array in combination with a hexagonally packed round-to-linear multimode fiber bundle. A multiline detector is used to collect individual Raman spectra for each fiber. Data post-processing based on pixel reassignment allows one to improve the lateral resolution by up to 41% compared to a single fiber of equal light collection efficiency. We present results from an experimental implementation featuring seven collection fibers, yielding a resolution improvement of about 30%. We believe that our implementation represents an attractive upgrade for existing confocal Raman microscopes that employ multi-line detectors.

Onset of hexagons in surface-tension-driven Benard convection

NASA Technical Reports Server (NTRS)

Schatz, Michael F.; Vanhook, Stephen J.; Swift, John B.; Mccormick, William D.; Swinney, Harry L.

1994-01-01

High resolution laboratory experiments with large aspect ratio are being conducted for thin fluid layers heated from below and bounded from above by a free surface. The fluid depths are chosen sufficiently small (less than 0.06 cm) so that surface tension is the dominant driving mechanisms; the Rayleigh number is less than 5 for the results reported here. Shadowgraph visualization reveals that the primary instability leading to hexagons is slightly hysteretic (approximately 1 percent). Preliminary measurements of the convection amplitude using infrared imaging are also presented.

Corrosion resistance of monolayer hexagonal boron nitride on copper

PubMed Central

Mahvash, F.; Eissa, S.; Bordjiba, T.; Tavares, A. C.; Szkopek, T.; Siaj, M.

2017-01-01

Hexagonal boron nitride (hBN) is a layered material with high thermal and chemical stability ideal for ultrathin corrosion resistant coatings. Here, we report the corrosion resistance of Cu with hBN grown by chemical vapor deposition (CVD). Cyclic voltammetry measurements reveal that hBN layers inhibit Cu corrosion and oxygen reduction. We find that CVD grown hBN reduces the Cu corrosion rate by one order of magnitude compared to bare Cu, suggesting that this ultrathin layer can be employed as an atomically thin corrosion-inhibition coating. PMID:28191822

Mechanosynthesis of Precursors for TiC-Cu Cermets

NASA Astrophysics Data System (ADS)

Eremina, M. A.; Lomaeva, S. F.; Burnyshev, I. N.; Kalyuzhnyi, D. G.

2018-04-01

The structural and phase state of the samples obtained by co-grinding of Ti and Cu powders under different conditions (with graphite, in petroleum ether, and in xylene) is investigated. It is demonstrated that after thermal treatment of powders obtained by milling of titanium, copper, and graphite in petroleum ether, both cubic titanium carbide and hexagonal titanium carbohydride are formed, whereas by milling without graphite, only hexagonal carbohydride possessing high thermal stability is formed. CuTi and CuTi2 intermetallic phases are formed under all examined conditions of mechanosynthesis.

Crystal structure of hexagonal MnAl4

PubMed Central

Pauling, Linus

1987-01-01

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

Electron tunneling through atomically flat and ultrathin hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Lee, Gwan-Hyoung; Yu, Young-Jun; Lee, Changgu; Dean, Cory; Shepard, Kenneth L.; Kim, Philip; Hone, James

2011-12-01

Electron tunneling through atomically flat and ultrathin hexagonal boron nitride (h-BN) on gold-coated mica was investigated using conductive atomic force microscopy. Low-bias direct tunneling was observed in mono-, bi-, and tri-layer h-BN. For all thicknesses, Fowler-Nordheim tunneling (FNT) occurred at high bias, showing an increase of breakdown voltage with thickness. Based on the FNT model, the barrier height for tunneling (3.07 eV) and dielectric strength (7.94 MV/cm) of h-BN are obtained; these values are comparable to those of SiO2.

Static High Pressure Structural studies on Dy to 119 GPa

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

Patterson, J R; Saw, C K; Akella, J

2003-11-12

Structural phase transitions in the rare-earth metal Dysprosium have been studied in a Diamond Anvil Cell (DAC) to 119 GPa by x-ray diffraction. Four transformations following the sequence hcp {yields} Sm-type {yields} dhcp {yields} hR24 (hexagonal) {yields} bcm (monoclinic) are observed at 6, 15, 43, and 73 GPa respectively. The hexagonal to monoclinic transformation is accompanied by a 6% reduction in volume, which is attributed to delocalization of the 4f electrons, similar to that seen in Ce, Pr, and Gd.

Effects of Variable Aspect-Ratio Inclusions on the Electrical Impedance of an Alumina Zirconia Composite at Intermediate Temperatures

NASA Technical Reports Server (NTRS)

Goldsby, Jon C.

2010-01-01

A series of alumina-yttria-stabilized zirconia composites containing either a high aspect ratio (5 and 30 mol%) hexagonal platelet alumina or an alumina low aspect ratio (5 and 30 mol%) spherical particulate was used to determine the effect of the aspect ratio on the temperature-dependent impedance of the composite material. The highest impedance across the temperature range of 373 to 1073 K is attributed to the grain boundary of the hexagonal platelet second phase in this alumina zirconia composite.